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6974 6c65 3e0a 3c70 6174 ess....\n-00001060: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..modul\n-000010b0: 655f 7372 635f 6772 6f6d 6163 735f 6f6e e_src_gromacs_on\n-000010c0: 6c69 6e65 6865 6c70 3c2f 7469 746c 653e linehelp\n-000010d0: 0a3c 6720 6964 3d22 615f 6e6f 6465 3135 ...o\n-000011f0: 6e6c 696e 6568 656c 703c 2f74 6578 743e nlinehelp\n-00001200: 0a3c 2f61 3e0a 3c2f 673e 0a3c 2f67 3e0a ....\n-00001210: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .<\n-00001260: 6720 6964 3d22 6564 6765 3238 3522 2063 g id=\"edge285\" c\n-00001270: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_p\n-00001290: 726f 6772 616d 735f 6d64 7275 6e5f 7465 rograms_mdrun_te\n-000012a0: 7374 7326 2334 353b 2667 743b 6d6f 6475 sts->modu\n-000012b0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6f le_src_gromacs_o\n-000012c0: 6e6c 696e 6568 656c 703c 2f74 6974 6c65 nlinehelp...<\n-000014b0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mod\n-00001500: 756c 655f 7372 635f 6772 6f6d 6163 735f 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646c 696e omacs_commandlin\n-00001810: 6520 2d2d 3e0a 3c67 2069 643d 226e 6f64 e -->.<g id=\"nod\n-00001820: 6532 3222 2063 6c61 7373 3d22 6e6f 6465 e22\" class=\"node\n-00001830: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n-00001840: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n-00001850: 6d61 6e64 6c69 6e65 3c2f 7469 746c 653e mandline\n-00001860: 0a3c 6720 6964 3d22 615f 6e6f 6465 3232 ...c\n-00001980: 6f6d 6d61 6e64 6c69 6e65 3c2f 7465 7874 ommandline...\n-000019a0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .\n-000019f0: 0a3c 6720 6964 3d22 6564 6765 3238 3222 ..<\n-00001a10: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00001a20: 5f70 726f 6772 616d 735f 6d64 7275 6e5f _programs_mdrun_\n-00001a30: 7465 7374 7326 2334 353b 2667 743b 6d6f tests->mo\n-00001a40: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00001a50: 5f63 6f6d 6d61 6e64 6c69 6e65 3c2f 7469 _commandline......module_src_grom\n-00001d50: 6163 735f 6577 616c 643c 2f74 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7970 6573 2623 romacs_mdtypes&#\n-00004e40: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00004e50: 635f 6772 6f6d 6163 735f 6669 6c65 696f c_gromacs_fileio\n-00004e60: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module_src_gro\n-00005110: 6d61 6373 5f6d 6474 7970 6573 2623 3435 macs_mdtypes-\n-00005120: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00005130: 6772 6f6d 6163 735f 6770 755f 7574 696c gromacs_gpu_util\n-00005140: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s....\n-00005330: 0a3c 6720 6964 3d22 6564 6765 3131 2220 ..module_src_\n-00005360: 6772 6f6d 6163 735f 6d64 7479 7065 7326 gromacs_mdtypes&\n-00005370: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00005380: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n-00005390: 633c 2f74 6974 6c65 3e0a 3c70 6174 6820 c....<\n-000054d0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-000054e0: 726f 6d61 6373 5f6d 6474 7970 6573 2623 romacs_mdtypes&#\n-000054f0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00005500: 635f 6772 6f6d 6163 735f 6d64 6c69 6220 c_gromacs_mdlib \n-00005510: 2d2d 3e0a 3c67 2069 643d 2265 6467 6531 -->.\n-00005530: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00005540: 7263 5f67 726f 6d61 6373 5f6d 6474 7970 rc_gromacs_mdtyp\n-00005550: 6573 2623 3435 3b26 6774 3b6d 6f64 756c es->modul\n-00005560: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00005570: 6c69 623c 2f74 6974 6c65 3e0a 3c70 6174 lib......m\n-000056e0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000056f0: 735f 6170 706c 6965 645f 666f 7263 6573 s_applied_forces\n-00005700: 5f61 7768 3c2f 7469 746c 653e 0a3c 6720 _awh...awh...\n-00005830: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...modul\n-00005a60: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-00005a70: 786c 6962 2623 3435 3b26 6774 3b6d 6f64 xlib->mod\n-00005a80: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00005a90: 6d64 7479 7065 733c 2f74 6974 6c65 3e0a mdtypes.\n-00005aa0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n-00005be0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....\n-00005ca0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00005cb0: 6373 5f74 6162 6c65 733c 2f74 6974 6c65 cs_tables</title\n-00005cc0: 3e0a 3c67 2069 643d 2261 5f6e 6f64 6531 >.<g id=\"a_node1\n-00005cd0: 3222 3e3c 6120 786c 696e 6b3a 6872 6566 2\"><a xlink:href\n-00005ce0: 3d22 6772 6f75 705f 5f6d 6f64 756c 655f =\"group__module_\n-00005cf0: 5f74 6162 6c65 732e 7868 746d 6c22 2074 _tables.xhtml\" t\n-00005d00: 6172 6765 743d 225f 746f 7022 2078 6c69 arget=\"_top\" xli\n-00005d10: 6e6b 3a74 6974 6c65 3d22 7461 626c 6573 nk:title=\"tables\n-00005d20: 223e 0a3c 656c 6c69 7073 6520 6669 6c6c \">.<ellipse fill\n-00005d30: 3d22 2366 6665 3463 6322 2073 7472 6f6b =\"#ffe4cc\" strok\n-00005d40: 653d 2262 6c61 636b 2220 6378 3d22 3431 e=\"black\" cx=\"41\n-00005d50: 392e 3536 2220 6379 3d22 2d31 3535 2e31 9.56\" cy=\"-155.1\n-00005d60: 3822 2072 783d 2233 302e 3331 2220 7279 8\" rx=\"30.31\" ry\n-00005d70: 3d22 3133 2e33 3722 2f3e 0a3c 7465 7874 =\"13.37\"/>.<text\n-00005d80: 2074 6578 742d 616e 6368 6f72 3d22 6d69 text-anchor=\"mi\n-00005d90: 6464 6c65 2220 783d 2234 3139 2e35 3622 ddle\" x=\"419.56\"\n-00005da0: 2079 3d22 2d31 3532 2e36 3822 2066 6f6e y=\"-152.68\" fon\n-00005db0: 742d 6661 6d69 6c79 3d22 4672 6565 5361 t-family=\"FreeSa\n-00005dc0: 6e73 2220 666f 6e74 2d73 697a 653d 2231 ns\" font-size=\"1\n-00005dd0: 302e 3030 223e 7461 626c 6573 3c2f 7465 0.00\">tables</te\n-00005de0: 7874 3e0a 3c2f 613e 0a3c 2f67 3e0a 3c2f xt>.</a>.</g>.</\n-00005df0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n-00005e00: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n-00005e10: 6226 2334 353b 2667 743b 6d6f 6475 6c65 b->module\n-00005e20: 5f73 7263 5f67 726f 6d61 6373 5f74 6162 _src_gromacs_tab\n-00005e30: 6c65 7320 2d2d 3e0a 3c67 2069 643d 2265 les -->.<g id=\"e\n-00005e40: 6467 6532 3022 2063 6c61 7373 3d22 6564 dge20\" class=\"ed\n-00005e50: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n-00005e60: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n-00005e70: 6d78 6c69 6226 2334 353b 2667 743b 6d6f mxlib->mo\n-00005e80: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00005e90: 5f74 6162 6c65 733c 2f74 6974 6c65 3e0a _tables.\n-00005ea0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n-00005fb0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ...\n-00006000: 3c67 2069 643d 2265 6467 6531 3622 2063 .module_src_g\n-00006030: 726f 6d61 6373 5f67 6d78 6c69 6226 2334 romacs_gmxlib\n-00006040: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00006050: 5f67 726f 6d61 6373 5f63 6f6d 6d61 6e64 _gromacs_command\n-00006060: 6c69 6e65 3c2f 7469 746c 653e 0a3c 7061 line..\n-000061c0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2262 .\n-00006230: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_\n-000062a0: 7372 635f 6772 6f6d 6163 735f 676d 786c src_gromacs_gmxl\n-000062b0: 6962 2623 3435 3b26 6774 3b6d 6f64 756c ib->modul\n-000062c0: 655f 7372 635f 6772 6f6d 6163 735f 6577 e_src_gromacs_ew\n-000062d0: 616c 643c 2f74 6974 6c65 3e0a 3c70 6174 ald....\n-00006520: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .\n-00006580: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00006590: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n-000065a0: 6226 2334 353b 2667 743b 6d6f 6475 6c65 b->module\n-000065b0: 5f73 7263 5f67 726f 6d61 6373 5f6d 646c _src_gromacs_mdl\n-000065c0: 6962 3c2f 7469 746c 653e 0a3c 7061 7468 ib.....\n-000069d0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-000069e0: 7263 5f67 726f 6d61 6373 5f67 6d78 616e rc_gromacs_gmxan\n-000069f0: 6126 2334 353b 2667 743b 6d6f 6475 6c65 a->module\n-00006a00: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n-00006a10: 6c69 623c 2f74 6974 6c65 3e0a 3c70 6174 lib..\n-00006ba0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....m\n-00006c10: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00006c20: 735f 676d 7861 6e61 2623 3435 3b26 6774 s_gmxana->\n-00006c30: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00006c40: 6163 735f 6d64 7370 616e 3c2f 7469 746c acs_mdspan</titl\n-00006c50: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-00006c60: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n-00006c70: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n-00006c80: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n-00006c90: 4d31 3037 372e 3133 2c2d 3130 3937 2e35 M1077.13,-1097.5\n-00006ca0: 3643 3935 392e 3634 2c2d 3130 3938 2e32 6C959.64,-1098.2\n-00006cb0: 2035 3834 2e30 372c 2d31 3039 362e 3420 584.07,-1096.4 \n-00006cc0: 3437 342e 3536 2c2d 3130 3438 2e37 3920 474.56,-1048.79 \n-00006cd0: 3339 312e 3433 2c2d 3130 3132 2e36 3520 391.43,-1012.65 \n-00006ce0: 3332 342e 3536 2c2d 3130 3031 2e32 3620 324.56,-1001.26 \n-00006cf0: 3332 342e 3536 2c2d 3931 302e 3632 2033 324.56,-910.62 3\n-00006d00: 3234 2e35 362c 2d39 3130 2e36 3220 3332 24.56,-910.62 32\n-00006d10: 342e 3536 2c2d 3931 302e 3632 2033 3234 4.56,-910.62 324\n-00006d20: 2e35 362c 2d38 3435 2e37 3520 3332 342e .56,-845.75 324.\n-00006d30: 3536 2c2d 3733 302e 3039 2032 3530 2e35 56,-730.09 250.5\n-00006d40: 362c 2d37 3131 2e39 3220 3235 302e 3536 6,-711.92 250.56\n-00006d50: 2c2d 3539 362e 3237 2032 3530 2e35 362c ,-596.27 250.56,\n-00006d60: 2d35 3936 2e32 3720 3235 302e 3536 2c2d -596.27 250.56,-\n-00006d70: 3539 362e 3237 2032 3530 2e35 362c 2d34 596.27 250.56,-4\n-00006d80: 3638 2e35 3320 3235 302e 3536 2c2d 3331 68.53 250.56,-31\n-00006d90: 362e 3338 2032 3337 2e34 332c 2d32 3431 6.38 237.43,-241\n-00006da0: 2e32 3120 3335 322e 3536 2c2d 3134 312e .21 352.56,-141.\n-00006db0: 3734 2033 3732 2e33 322c 2d31 3234 2e36 74 372.32,-124.6\n-00006dc0: 3720 3339 392e 3131 2c2d 3131 322e 3434 7 399.11,-112.44\n-00006dd0: 2034 3230 2e36 382c 2d31 3034 2e35 3422 420.68,-104.54\"\n-00006de0: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n-00006df0: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n-00006e00: 653d 2223 3238 3266 6363 2220 706f 696e e=\"#282fcc\" poin\n-00006e10: 7473 3d22 3432 312e 392c 2d31 3037 2e38 ts=\"421.9,-107.8\n-00006e20: 3220 3433 302e 3138 2c2d 3130 312e 3231 2 430.18,-101.21\n-00006e30: 2034 3139 2e35 392c 2d31 3031 2e32 3220 419.59,-101.22 \n-00006e40: 3432 312e 392c 2d31 3037 2e38 3222 2f3e 421.9,-107.82\"/>\n-00006e50: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n-00006e60: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-00006e70: 7861 6e61 2623 3435 3b26 6774 3b6d 6f64 xana->mod\n-00006e80: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00006e90: 7261 6e64 6f6d 202d 2d3e 0a3c 6720 6964 random -->.<g id\n-00006ea0: 3d22 6564 6765 3239 2220 636c 6173 733d =\"edge29\" class=\n-00006eb0: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n-00006ec0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00006ed0: 735f 676d 7861 6e61 2623 3435 3b26 6774 s_gmxana->\n-00006ee0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00006ef0: 6163 735f 7261 6e64 6f6d 3c2f 7469 746c acs_random</titl\n-00006f00: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-00006f10: 6f6e 6522 2073 7472 6f6b 653d 2262 6c61 one\" stroke=\"bla\n-00006f20: 636b 2220 7374 726f 6b65 2d64 6173 6861 ck\" stroke-dasha\n-00006f30: 7272 6179 3d22 352c 3222 2064 3d22 4d31 rray=\"5,2\" d=\"M1\n-00006f40: 3037 372e 3638 2c2d 3130 3936 2e30 3243 077.68,-1096.02C\n-00006f50: 3935 372e 3039 2c2d 3130 3931 2e36 3420 957.09,-1091.64 \n-00006f60: 3536 322e 3437 2c2d 3130 3735 2e34 2035 562.47,-1075.4 5\n-00006f70: 3132 2e35 362c 2d31 3034 382e 3739 2034 12.56,-1048.79 4\n-00006f80: 3831 2e30 352c 2d31 3033 3220 3437 342e 81.05,-1032 474.\n-00006f90: 3333 2c2d 3130 3139 2e36 3320 3436 322e 33,-1019.63 462.\n-00006fa0: 3536 2c2d 3938 352e 3932 2034 3333 2e34 56,-985.92 433.4\n-00006fb0: 2c2d 3930 322e 3420 3734 322e 3931 2c2d ,-902.4 742.91,-\n-00006fc0: 3531 392e 3439 2038 3535 2e35 362c 2d34 519.49 855.56,-4\n-00006fd0: 3536 2e30 3920 3839 382e 3831 2c2d 3433 56.09 898.81,-43\n-00006fe0: 312e 3735 2031 3034 302e 3231 2c2d 3431 1.75 1040.21,-41\n-00006ff0: 372e 3038 2031 3131 322e 3736 2c2d 3431 7.08 1112.76,-41\n-00007000: 302e 3937 222f 3e0a 3c70 6f6c 7967 6f6e 0.97\"/>.<polygon\n-00007010: 2066 696c 6c3d 2262 6c61 636b 2220 7374 fill=\"black\" st\n-00007020: 726f 6b65 3d22 626c 6163 6b22 2070 6f69 roke=\"black\" poi\n-00007030: 6e74 733d 2231 3131 332e 3237 2c2d 3431 nts=\"1113.27,-41\n-00007040: 342e 3434 2031 3132 322e 3934 2c2d 3431 4.44 1122.94,-41\n-00007050: 302e 3133 2031 3131 322e 3639 2c2d 3430 0.13 1112.69,-40\n-00007060: 372e 3437 2031 3131 332e 3237 2c2d 3431 7.47 1113.27,-41\n-00007070: 342e 3434 222f 3e0a 3c2f 673e 0a3c 212d 4.44\"/>.</g>.<!-\n-00007080: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n-00007090: 6d61 6373 5f73 7461 7469 7374 6963 7320 macs_statistics \n-000070a0: 2d2d 3e0a 3c67 2069 643d 226e 6f64 6532 -->.<g id=\"node2\n-000070b0: 3122 2063 6c61 7373 3d22 6e6f 6465 223e 1\" class=\"node\">\n-000070c0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n-000070d0: 7263 5f67 726f 6d61 6373 5f73 7461 7469 rc_gromacs_stati\n-000070e0: 7374 6963 733c 2f74 6974 6c65 3e0a 3c65 stics..\n-000071a0: 7374 6174 6973 7469 6373 3c2f 7465 7874 statistics...\n-00007200: 3c67 2069 643d 2265 6467 6532 3722 2063 .module_src_g\n-00007230: 726f 6d61 6373 5f67 6d78 616e 6126 2334 romacs_gmxana\n-00007240: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00007250: 5f67 726f 6d61 6373 5f73 7461 7469 7374 _gromacs_statist\n-00007260: 6963 733c 2f74 6974 6c65 3e0a 3c70 6174 ics......\n-00007400: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00007410: 6373 5f67 6d78 616e 6126 2334 353b 2667 cs_gmxana-&g\n-00007420: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00007430: 6d61 6373 5f63 6f6d 6d61 6e64 6c69 6e65 macs_commandline\n-00007440: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module_src_grom\n-000075e0: 6163 735f 676d 7861 6e61 2623 3435 3b26 acs_gmxana-&\n-000075f0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00007600: 6f6d 6163 735f 6669 6c65 696f 3c2f 7469 omacs_fileio......mo\n-000077c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000077d0: 5f66 6674 3c2f 7469 746c 653e 0a3c 656c _fft..f\n-00007890: 6674 3c2f 7465 7874 3e0a 3c2f 673e 0a3c ft..<\n-000078a0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-000078b0: 726f 6d61 6373 5f67 6d78 616e 6126 2334 romacs_gmxana\n-000078c0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-000078d0: 5f67 726f 6d61 6373 5f66 6674 202d 2d3e _gromacs_fft -->\n-000078e0: 0a3c 6720 6964 3d22 6564 6765 3238 2220 ..module_src_\n-00007910: 6772 6f6d 6163 735f 676d 7861 6e61 2623 gromacs_gmxana&#\n-00007920: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00007930: 635f 6772 6f6d 6163 735f 6666 743c 2f74 c_gromacs_fft......module_\n-00007b10: 7372 635f 6772 6f6d 6163 735f 676d 7861 src_gromacs_gmxa\n-00007b20: 6e61 2623 3435 3b26 6774 3b6d 6f64 756c na->modul\n-00007b30: 655f 7372 635f 6772 6f6d 6163 735f 7472 e_src_gromacs_tr\n-00007b40: 616a 6563 746f 7279 3c2f 7469 746c 653e ajectory\n-00007b50: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..\n-00007c90: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ...\n-00007cc0: 3c67 2069 643d 226e 6f64 6533 3322 2063 .module_src_g\n-00007cf0: 726f 6d61 6373 5f6c 6973 7465 645f 666f romacs_listed_fo\n-00007d00: 7263 6573 3c2f 7469 746c 653e 0a3c 6720 rces...listed_forces<\n-00007e40: 2f74 6578 743e 0a3c 2f61 3e0a 3c2f 673e /text>..\n-00007e50: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....mod\n-00008190: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000081a0: 676d 7861 6e61 2623 3435 3b26 6774 3b6d gmxana->m\n-000081b0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000081c0: 735f 6d64 6c69 623c 2f74 6974 6c65 3e0a s_mdlib.\n-000081d0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....mod\n-000085a0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000085b0: 676d 7861 6e61 2623 3435 3b26 6774 3b6d gmxana->m\n-000085c0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000085d0: 735f 636f 7272 656c 6174 696f 6e66 756e s_correlationfun\n-000085e0: 6374 696f 6e73 3c2f 7469 746c 653e 0a3c ctions.<\n-000085f0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00008600: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-00008610: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-00008620: 6179 3d22 352c 3222 2064 3d22 4d31 3130 ay=\"5,2\" d=\"M110\n-00008630: 382e 3833 2c2d 3130 3834 2e36 3143 3131 8.83,-1084.61C11\n-00008640: 3036 2e36 312c 2d31 3037 372e 3131 2031 06.61,-1077.11 1\n-00008650: 3130 332e 3733 2c2d 3130 3637 2e33 3620 103.73,-1067.36 \n-00008660: 3131 3031 2e31 342c 2d31 3035 382e 3622 1101.14,-1058.6\"\n-00008670: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />...\n-000086f0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f \n-00008740: 0a3c 6720 6964 3d22 6564 6765 3333 2220 ..module_src_\n-00008770: 6772 6f6d 6163 735f 676d 7861 6e61 2623 gromacs_gmxana&#\n-00008780: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00008790: 635f 6772 6f6d 6163 735f 6170 706c 6965 c_gromacs_applie\n-000087a0: 645f 666f 7263 6573 5f61 7768 3c2f 7469 d_forces_awh...<\n-00008940: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.\n-00008990: 0a3c 6720 6964 3d22 6564 6765 3430 2220 ..module_src_\n-000089c0: 6772 6f6d 6163 735f 676d 7870 7265 7072 gromacs_gmxprepr\n-000089d0: 6f63 6573 7326 2334 353b 2667 743b 6d6f ocess->mo\n-000089e0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000089f0: 5f6d 6474 7970 6573 3c2f 7469 746c 653e _mdtypes\n-00008a00: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .....<\n-00008b60: 6720 6964 3d22 6564 6765 3431 2220 636c g id=\"edge41\" cl\n-00008b70: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.module_src_gr\n-00008b90: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n-00008ba0: 6573 7326 2334 353b 2667 743b 6d6f 6475 ess->modu\n-00008bb0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n-00008bc0: 6d78 6c69 623c 2f74 6974 6c65 3e0a 3c70 mxlib......module\n-00008dd0: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n-00008de0: 7072 6570 726f 6365 7373 2623 3435 3b26 preprocess-&\n-00008df0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00008e00: 6f6d 6163 735f 676d 7861 6e61 3c2f 7469 omacs_gmxana</ti\n-00008e10: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-00008e20: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-00008e30: 6266 6266 6266 2220 643d 224d 3134 3437 bfbfbf\" d=\"M1447\n-00008e40: 2e38 342c 2d31 3135 332e 3236 4331 3338 .84,-1153.26C138\n-00008e50: 352e 392c 2d31 3134 342e 3237 2031 3237 5.9,-1144.27 127\n-00008e60: 342e 352c 2d31 3132 372e 3734 2031 3137 4.5,-1127.74 117\n-00008e70: 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6f64 6539 2220 >.<g id=\"node9\" \n-00008f60: 636c 6173 733d 226e 6f64 6522 3e0a 3c74 class=\"node\">.<t\n-00008f70: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n-00008f80: 6772 6f6d 6163 735f 6e62 6e78 6d3c 2f74 gromacs_nbnxm</t\n-00008f90: 6974 6c65 3e0a 3c67 2069 643d 2261 5f6e itle>.<g id=\"a_n\n-00008fa0: 6f64 6539 223e 3c61 2078 6c69 6e6b 3a68 ode9\"><a xlink:h\n-00008fb0: 7265 663d 2267 726f 7570 5f5f 6d6f 6475 ref=\"group__modu\n-00008fc0: 6c65 5f5f 6e62 6e78 6d2e 7868 746d 6c22 le__nbnxm.xhtml\"\n-00008fd0: 2074 6172 6765 743d 225f 746f 7022 2078 target=\"_top\" x\n-00008fe0: 6c69 6e6b 3a74 6974 6c65 3d22 6e62 6e78 link:title=\"nbnx\n-00008ff0: 6d22 3e0a 3c65 6c6c 6970 7365 2066 696c m\">.<ellipse fil\n-00009000: 6c3d 2223 6535 6363 6666 2220 7374 726f l=\"#e5ccff\" stro\n-00009010: 6b65 3d22 626c 6163 6b22 2063 783d 2232 ke=\"black\" cx=\"2\n-00009020: 3035 342e 3536 2220 6379 3d22 2d39 322e 054.56\" cy=\"-92.\n-00009030: 3331 2220 7278 3d22 3332 2e35 3522 2072 31\" rx=\"32.55\" r\n-00009040: 793d 2231 332e 3337 222f 3e0a 3c74 6578 y=\"13.37\"/>.<tex\n-00009050: 7420 7465 7874 2d61 6e63 686f 723d 226d t text-anchor=\"m\n-00009060: 6964 646c 6522 2078 3d22 3230 3534 2e35 iddle\" x=\"2054.5\n-00009070: 3622 2079 3d22 2d38 392e 3831 2220 666f 6\" y=\"-89.81\" fo\n-00009080: 6e74 2d66 616d 696c 793d 2246 7265 6553 nt-family=\"FreeS\n-00009090: 616e 7322 2066 6f6e 742d 7369 7a65 3d22 ans\" font-size=\"\n-000090a0: 3130 2e30 3022 3e6e 626e 786d 3c2f 7465 10.00\">nbnxm</te\n-000090b0: 7874 3e0a 3c2f 613e 0a3c 2f67 3e0a 3c2f xt>.</a>.</g>.</\n-000090c0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n-000090d0: 7263 5f67 726f 6d61 6373 5f67 6d78 7072 rc_gromacs_gmxpr\n-000090e0: 6570 726f 6365 7373 2623 3435 3b26 6774 eprocess->\n-000090f0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00009100: 6163 735f 6e62 6e78 6d20 2d2d 3e0a 3c67 acs_nbnxm -->.<g\n-00009110: 2069 643d 2265 6467 6535 3022 2063 6c61 id=\"edge50\" cla\n-00009120: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n-00009130: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-00009140: 6d61 6373 5f67 6d78 7072 6570 726f 6365 macs_gmxpreproce\n-00009150: 7373 2623 3435 3b26 6774 3b6d 6f64 756c ss->modul\n-00009160: 655f 7372 635f 6772 6f6d 6163 735f 6e62 e_src_gromacs_nb\n-00009170: 6e78 6d3c 2f74 6974 6c65 3e0a 3c70 6174 nxm.....\n-000093c0: 3c67 2069 643d 2265 6467 6534 3422 2063 .module_src_g\n-000093f0: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n-00009400: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n-00009410: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00009420: 6d64 7275 6e75 7469 6c69 7479 3c2f 7469 mdrunutility....<\n-000095c0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-000095d0: 726f 6d61 6373 5f69 6d64 202d 2d3e 0a3c romacs_imd -->.<\n-000095e0: 6720 6964 3d22 6e6f 6465 3138 2220 636c g id=\"node18\" cl\n-000095f0: 6173 733d 226e 6f64 6522 3e0a 3c74 6974 ass=\"node\">.module_src_gr\n-00009610: 6f6d 6163 735f 696d 643c 2f74 6974 6c65 omacs_imd...imd\n-00009730: 3c2f 7465 7874 3e0a 3c2f 613e 0a3c 2f67 .....\n-00009790: 3c67 2069 643d 2265 6467 6534 3922 2063 .module_src_g\n-000097c0: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n-000097d0: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n-000097e0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000097f0: 696d 643c 2f74 6974 6c65 3e0a 3c70 6174 imd..<\n-00009960: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-00009970: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-00009980: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-00009990: 3435 352e 3531 2c2d 3234 302e 3434 2034 455.51,-240.44 4\n-000099a0: 3539 2e34 392c 2d32 3330 2e36 3220 3435 59.49,-230.62 45\n-000099b0: 302e 3236 2c2d 3233 352e 3831 2034 3535 0.26,-235.81 455\n-000099c0: 2e35 312c 2d32 3430 2e34 3422 2f3e 0a3c .51,-240.44\"/>.<\n-000099d0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>..\n-00009a20: 3c67 2069 643d 2265 6467 6533 3422 2063 .module_src_g\n-00009a50: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n-00009a60: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n-00009a70: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00009a80: 7261 6e64 6f6d 3c2f 7469 746c 653e 0a3c random.<\n-00009a90: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00009aa0: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n-00009ab0: 7374 726f 6b65 2d64 6173 6861 7272 6179 stroke-dasharray\n-00009ac0: 3d22 352c 3222 2064 3d22 4d31 3438 392e =\"5,2\" d=\"M1489.\n-00009ad0: 3731 2c2d 3131 3437 2e37 4331 3436 332e 71,-1147.7C1463.\n-00009ae0: 3634 2c2d 3130 3932 2e33 3820 3133 3535 64,-1092.38 1355\n-00009af0: 2e36 332c 2d38 3632 2e34 3120 3132 3731 .63,-862.41 1271\n-00009b00: 2e35 362c 2d36 3731 2e35 3720 3132 3332 .56,-671.57 1232\n-00009b10: 2e30 322c 2d35 3831 2e38 3320 3131 3835 .02,-581.83 1185\n-00009b20: 2e35 332c 2d34 3734 2e36 3120 3131 3635 .53,-474.61 1165\n-00009b30: 2e39 382c 2d34 3239 2e34 3322 2f3e 0a3c .98,-429.43\"/>.<\n-00009b40: 706f 6c79 676f 6e20 6669 6c6c 3d22 626c polygon fill=\"bl\n-00009b50: 6163 6b22 2073 7472 6f6b 653d 2262 6c61 ack\" stroke=\"bla\n-00009b60: 636b 2220 706f 696e 7473 3d22 3131 3639 ck\" points=\"1169\n-00009b70: 2e31 2c2d 3432 372e 3833 2031 3136 312e .1,-427.83 1161.\n-00009b80: 3931 2c2d 3432 302e 3034 2031 3136 322e 91,-420.04 1162.\n-00009b90: 3637 2c2d 3433 302e 3631 2031 3136 392e 67,-430.61 1169.\n-00009ba0: 312c 2d34 3237 2e38 3322 2f3e 0a3c 2f67 1,-427.83\"/>....mo\n-00009ff0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000a000: 5f67 6d78 7072 6570 726f 6365 7373 2623 _gmxpreprocess&#\n-0000a010: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0000a020: 635f 6772 6f6d 6163 735f 6669 6c65 696f c_gromacs_fileio\n-0000a030: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .....\n-0000a240: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 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drun.....\n-0000aae0: 3c67 2069 643d 2265 6467 6533 3722 2063 .module_src_g\n-0000ab10: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n-0000ab20: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n-0000ab30: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000ab40: 6c69 7374 6564 5f66 6f72 6365 733c 2f74 listed_forces...\n-0000ad10: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 .\n-0000af70: 0a3c 6720 6964 3d22 6564 6765 3339 2220 ..module_src_\n-0000afa0: 6772 6f6d 6163 735f 676d 7870 7265 7072 gromacs_gmxprepr\n-0000afb0: 6f63 6573 7326 2334 353b 2667 743b 6d6f ocess->mo\n-0000afc0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000afd0: 5f6d 646c 6962 3c2f 7469 746c 653e 0a3c _mdlib.<\n-0000afe0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0000aff0: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-0000b000: 2220 643d 224d 3135 3135 2e34 322c 2d31 \" d=\"M1515.42,-1\n-0000b010: 3134 382e 3434 4331 3534 352e 3335 2c2d 148.44C1545.35,-\n-0000b020: 3131 3239 2e32 3120 3135 3938 2e35 362c 1129.21 1598.56,\n-0000b030: 2d31 3038 372e 3739 2031 3539 382e 3536 -1087.79 1598.56\n-0000b040: 2c2d 3130 3336 2e33 3620 3135 3938 2e35 ,-1036.36 1598.5\n-0000b050: 362c 2d31 3033 362e 3336 2031 3539 382e 6,-1036.36 1598.\n-0000b060: 3536 2c2d 3130 3336 2e33 3620 3135 3938 56,-1036.36 1598\n-0000b070: 2e35 362c 2d39 3731 2e34 3920 3135 3938 .56,-971.49 1598\n-0000b080: 2e35 362c 2d39 3133 2e37 3520 3135 3538 .56,-913.75 1558\n-0000b090: 2e34 2c2d 3931 312e 3320 3135 3331 2e35 .4,-911.3 1531.5\n-0000b0a0: 362c 2d38 3630 2e31 3820 3135 3130 2e39 6,-860.18 1510.9\n-0000b0b0: 322c 2d38 3230 2e38 3520 3134 3933 2e31 2,-820.85 1493.1\n-0000b0c0: 382c 2d37 3731 2e39 3920 3134 3833 2e37 8,-771.99 1483.7\n-0000b0d0: 372c 2d37 3434 2e31 3622 2f3e 0a3c 706f 7,-744.16\"/>.\n-0000b150: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module_src_gro\n-0000b1e0: 6d61 6373 5f67 6d78 7072 6570 726f 6365 macs_gmxpreproce\n-0000b1f0: 7373 2623 3435 3b26 6774 3b6d 6f64 756c ss->modul\n-0000b200: 655f 7372 635f 6772 6f6d 6163 735f 6170 e_src_gromacs_ap\n-0000b210: 706c 6965 645f 666f 7263 6573 5f61 7768 plied_forces_awh\n-0000b220: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ...\n-0000b410: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...modul\n-0000b620: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-0000b630: 7870 7265 7072 6f63 6573 7326 2334 353b xpreprocess-\n-0000b640: 2667 743b 6d6f 6475 6c65 5f73 7263 5f74 >module_src_t\n-0000b650: 6573 7475 7469 6c73 3c2f 7469 746c 653e estutils\n-0000b660: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......<\n-0000b7d0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-0000b7e0: 5f67 726f 6d61 6373 5f6e 626e 786d 2623 _gromacs_nbnxm&#\n-0000b7f0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0000b800: 635f 6772 6f6d 6163 735f 6d64 7479 7065 c_gromacs_mdtype\n-0000b810: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s......<\n-0000b9b0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-0000b9c0: 5f67 726f 6d61 6373 5f6e 626e 786d 2623 _gromacs_nbnxm&#\n-0000b9d0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0000b9e0: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n-0000b9f0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..\n-0000baf0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....\n-0000bb60: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0000bb70: 6373 5f6e 626e 786d 2623 3435 3b26 6774 cs_nbnxm->\n-0000bb80: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0000bb90: 6163 735f 6861 7264 7761 7265 3c2f 7469 acs_hardware</ti\n-0000bba0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-0000bbb0: 226e 6f6e 6522 2073 7472 6f6b 653d 2272 \"none\" stroke=\"r\n-0000bbc0: 6564 2220 643d 224d 3230 3738 2e37 2c2d ed\" d=\"M2078.7,-\n-0000bbd0: 3833 2e31 4332 3130 392e 3233 2c2d 3732 83.1C2109.23,-72\n-0000bbe0: 2e37 3120 3231 3632 2e30 372c 2d35 342e .71 2162.07,-54.\n-0000bbf0: 3735 2032 3139 372e 3432 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<title>module_sr\n-0000bce0: 635f 6772 6f6d 6163 735f 6e62 6e78 6d26 c_gromacs_nbnxm&\n-0000bcf0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0000bd00: 7263 5f67 726f 6d61 6373 5f65 7761 6c64 rc_gromacs_ewald\n-0000bd10: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....<\n-0000bea0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0000beb0: 726f 6d61 6373 5f6e 626e 786d 2623 3435 romacs_nbnxm-\n-0000bec0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0000bed0: 6772 6f6d 6163 735f 6770 755f 7574 696c gromacs_gpu_util\n-0000bee0: 7320 2d2d 3e0a 3c67 2069 643d 2265 6467 s -->..module\n-0000bf10: 5f73 7263 5f67 726f 6d61 6373 5f6e 626e _src_gromacs_nbn\n-0000bf20: 786d 2623 3435 3b26 6774 3b6d 6f64 756c xm->modul\n-0000bf30: 655f 7372 635f 6772 6f6d 6163 735f 6770 e_src_gromacs_gp\n-0000bf40: 755f 7574 696c 733c 2f74 6974 6c65 3e0a u_utils.\n-0000bf50: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..<\n-0000c020: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f 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726f 6b65 3d22 ffcccc\" stroke=\"\n-0000c750: 626c 6163 6b22 2063 783d 2239 3138 2e35 black\" cx=\"918.5\n-0000c760: 3622 2063 793d 222d 3937 322e 3439 2220 6\" cy=\"-972.49\" \n-0000c770: 7278 3d22 3438 2e35 3822 2072 793d 2231 rx=\"48.58\" ry=\"1\n-0000c780: 332e 3337 222f 3e0a 3c74 6578 7420 7465 3.37\"/>.<text te\n-0000c790: 7874 2d61 6e63 686f 723d 226d 6964 646c xt-anchor=\"middl\n-0000c7a0: 6522 2078 3d22 3931 382e 3536 2220 793d e\" x=\"918.56\" y=\n-0000c7b0: 222d 3936 392e 3939 2220 666f 6e74 2d66 \"-969.99\" font-f\n-0000c7c0: 616d 696c 793d 2246 7265 6553 616e 7322 amily=\"FreeSans\"\n-0000c7d0: 2066 6f6e 742d 7369 7a65 3d22 3130 2e30 font-size=\"10.0\n-0000c7e0: 3022 3e63 6f6f 7264 696e 6174 6569 6f3c 0\">coordinateio<\n-0000c7f0: 2f74 6578 743e 0a3c 2f61 3e0a 3c2f 673e /text>.</a>.</g>\n-0000c800: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n-0000c810: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n-0000c820: 6f72 6469 6e61 7465 696f 2623 3435 3b26 ordinateio-&\n-0000c830: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-0000c840: 6f6d 6163 735f 6f70 7469 6f6e 7320 2d2d omacs_options --\n-0000c850: 3e0a 3c67 2069 643d 2265 6467 6536 3022 >.<g id=\"edge60\"\n-0000c860: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n-0000c870: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-0000c880: 5f67 726f 6d61 6373 5f63 6f6f 7264 696e _gromacs_coordin\n-0000c890: 6174 6569 6f26 2334 353b 2667 743b 6d6f ateio->mo\n-0000c8a0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000c8b0: 5f6f 7074 696f 6e73 3c2f 7469 746c 653e _options\n-0000c8c0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......m\n-0000cac0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0000cad0: 735f 7472 616a 6563 746f 7279 616e 616c s_trajectoryanal\n-0000cae0: 7973 6973 3c2f 7469 746c 653e 0a3c 6720 ysis...<\n-0000cbc0: 7465 7874 2074 6578 742d 616e 6368 6f72 text text-anchor\n-0000cbd0: 3d22 6d69 6464 6c65 2220 783d 2237 3934 =\"middle\" x=\"794\n-0000cbe0: 2e35 3622 2079 3d22 2d31 3033 322e 3836 .56\" y=\"-1032.86\n-0000cbf0: 2220 666f 6e74 2d66 616d 696c 793d 2246 \" font-family=\"F\n-0000cc00: 7265 6553 616e 7322 2066 6f6e 742d 7369 reeSans\" font-si\n-0000cc10: 7a65 3d22 3130 2e30 3022 3e74 7261 6a65 ze=\"10.00\">traje\n-0000cc20: 6374 6f72 7961 6e61 6c79 7369 733c 2f74 ctoryanalysis...<\n-0000cc40: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module_\n-0000ccc0: 7372 635f 6772 6f6d 6163 735f 7472 616a src_gromacs_traj\n-0000ccd0: 6563 746f 7279 616e 616c 7973 6973 2623 ectoryanalysis&#\n-0000cce0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0000ccf0: 635f 6772 6f6d 6163 735f 676d 7861 6e61 c_gromacs_gmxana\n-0000cd00: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n-0000ce60: 0a3c 6720 6964 3d22 6564 6765 3638 2220 ..module_src_\n-0000ce90: 6772 6f6d 6163 735f 7472 616a 6563 746f gromacs_trajecto\n-0000cea0: 7279 616e 616c 7973 6973 2623 3435 3b26 ryanalysis-&\n-0000ceb0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-0000cec0: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n-0000ced0: 6573 733c 2f74 6974 6c65 3e0a 3c70 6174 ess.....\n-0000d080: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-0000d090: 7263 5f67 726f 6d61 6373 5f74 7261 6a65 rc_gromacs_traje\n-0000d0a0: 6374 6f72 7961 6e61 6c79 7369 7326 2334 ctoryanalysis\n-0000d0b0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0000d0c0: 5f67 726f 6d61 6373 5f63 6f6f 7264 696e _gromacs_coordin\n-0000d0d0: 6174 6569 6f3c 2f74 6974 6c65 3e0a 3c70 ateio......modu\n-0000d490: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n-0000d4a0: 7261 6a65 6374 6f72 7961 6e61 6c79 7369 rajectoryanalysi\n-0000d4b0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-0000d4c0: 5f73 7263 5f67 726f 6d61 6373 5f73 7461 _src_gromacs_sta\n-0000d4d0: 7469 7374 6963 733c 2f74 6974 6c65 3e0a tistics.\n-0000d4e0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .<\n-0000d560: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-0000d570: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-0000d580: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-0000d590: 3730 352c 2d39 3835 2e33 3920 3639 342e 705,-985.39 694.\n-0000d5a0: 352c 2d39 3834 2e30 3220 3730 312e 3836 5,-984.02 701.86\n-0000d5b0: 2c2d 3939 312e 3634 2037 3035 2c2d 3938 ,-991.64 705,-98\n-0000d5c0: 352e 3339 222f 3e0a 3c2f 673e 0a3c 212d 5.39\"/>....\n-0000d640: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n-0000d650: 635f 6772 6f6d 6163 735f 7472 616a 6563 c_gromacs_trajec\n-0000d660: 746f 7279 616e 616c 7973 6973 2623 3435 toryanalysis-\n-0000d670: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0000d680: 6772 6f6d 6163 735f 636f 6d6d 616e 646c gromacs_commandl\n-0000d690: 696e 653c 2f74 6974 6c65 3e0a 3c70 6174 ine....<\n-0000d790: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0000d7a0: 726f 6d61 6373 5f74 7261 6a65 6374 6f72 romacs_trajector\n-0000d7b0: 7961 6e61 6c79 7369 7326 2334 353b 2667 yanalysis-&g\n-0000d7c0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0000d7d0: 6d61 6373 5f66 696c 6569 6f20 2d2d 3e0a macs_fileio -->.\n-0000d7e0: 3c67 2069 643d 2265 6467 6536 3122 2063 .module_src_g\n-0000d810: 726f 6d61 6373 5f74 7261 6a65 6374 6f72 romacs_trajector\n-0000d820: 7961 6e61 6c79 7369 7326 2334 353b 2667 yanalysis-&g\n-0000d830: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0000d840: 6d61 6373 5f66 696c 6569 6f3c 2f74 6974 macs_fileio......modul\n-0000d9b0: 655f 7372 635f 6772 6f6d 6163 735f 616e e_src_gromacs_an\n-0000d9c0: 616c 7973 6973 6461 7461 3c2f 7469 746c alysisdata</titl\n-0000d9d0: 653e 0a3c 6720 6964 3d22 615f 6e6f 6465 e>.<g id=\"a_node\n-0000d9e0: 3338 223e 3c61 2078 6c69 6e6b 3a68 7265 38\"><a xlink:hre\n-0000d9f0: 663d 2267 726f 7570 5f5f 6d6f 6475 6c65 f=\"group__module\n-0000da00: 5f5f 616e 616c 7973 6973 6461 7461 2e78 __analysisdata.x\n-0000da10: 6874 6d6c 2220 7461 7267 6574 3d22 5f74 html\" 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6e63 686f 723d 226d t text-anchor=\"m\n-0000e3c0: 6964 646c 6522 2078 3d22 3231 3239 2e35 iddle\" x=\"2129.5\n-0000e3d0: 3622 2079 3d22 2d31 3232 312e 3437 2220 6\" y=\"-1221.47\" \n-0000e3e0: 666f 6e74 2d66 616d 696c 793d 2246 7265 font-family=\"Fre\n-0000e3f0: 6553 616e 7322 2066 6f6e 742d 7369 7a65 eSans\" font-size\n-0000e400: 3d22 3130 2e30 3022 3e73 696d 643c 2f74 =\"10.00\">simd</t\n-0000e410: 6578 743e 0a3c 2f61 3e0a 3c2f 673e 0a3c ext>.</a>.</g>.<\n-0000e420: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n-0000e430: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n-0000e440: 6e75 7469 6c69 7479 2623 3435 3b26 6774 nutility->\n-0000e450: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0000e460: 6163 735f 6d64 7479 7065 7320 2d2d 3e0a acs_mdtypes -->.\n-0000e470: 3c67 2069 643d 2265 6467 6537 3422 2063 <g id=\"edge74\" c\n-0000e480: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n-0000e490: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 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2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0000e840: 726f 6d61 6373 5f6d 6472 756e 7574 696c romacs_mdrunutil\n-0000e850: 6974 7926 2334 353b 2667 743b 6d6f 6475 ity->modu\n-0000e860: 6c65 5f73 7263 5f67 726f 6d61 6373 5f68 le_src_gromacs_h\n-0000e870: 6172 6477 6172 6520 2d2d 3e0a 3c67 2069 ardware -->.<g i\n-0000e880: 643d 2265 6467 6537 3722 2063 6c61 7373 d=\"edge77\" class\n-0000e890: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n-0000e8a0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0000e8b0: 6373 5f6d 6472 756e 7574 696c 6974 7926 cs_mdrunutility&\n-0000e8c0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0000e8d0: 7263 5f67 726f 6d61 6373 5f68 6172 6477 rc_gromacs_hardw\n-0000e8e0: 6172 653c 2f74 6974 6c65 3e0a 3c70 6174 are...\n-0000eb10: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .\n-0000eb60: 0a3c 6720 6964 3d22 6564 6765 3735 2220 ..module_src_\n-0000eb90: 6772 6f6d 6163 735f 6d64 7275 6e75 7469 gromacs_mdrunuti\n-0000eba0: 6c69 7479 2623 3435 3b26 6774 3b6d 6f64 lity->mod\n-0000ebb0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000ebc0: 636f 6d6d 616e 646c 696e 653c 2f74 6974 commandline....<\n-0000ecf0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0000ed00: 726f 6d61 6373 5f6d 6472 756e 7574 696c romacs_mdrunutil\n-0000ed10: 6974 7926 2334 353b 2667 743b 6d6f 6475 ity->modu\n-0000ed20: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n-0000ed30: 696c 6569 6f20 2d2d 3e0a 3c67 2069 643d ileio -->..mo\n-0000ed60: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000ed70: 5f6d 6472 756e 7574 696c 6974 7926 2334 _mdrunutility\n-0000ed80: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0000ed90: 5f67 726f 6d61 6373 5f66 696c 6569 6f3c _gromacs_fileio<\n-0000eda0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-0000edb0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-0000edc0: 3d22 2362 6662 6662 6622 2064 3d22 4d31 =\"#bfbfbf\" 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ility->mo\n-0000efa0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000efb0: 5f6d 6472 756e 3c2f 7469 746c 653e 0a3c _mdrun.<\n-0000efc0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0000efd0: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n-0000efe0: 224d 3131 3237 2e37 312c 2d35 3836 2e39 \"M1127.71,-586.9\n-0000eff0: 3243 3131 3933 2e36 352c 2d35 3734 2e38 2C1193.65,-574.8\n-0000f000: 2031 3333 302e 3132 2c2d 3535 302e 3831 1330.12,-550.81\n-0000f010: 2031 3339 372e 3434 2c2d 3533 392e 3533 1397.44,-539.53\n-0000f020: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>..\n-0000f090: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ..\n-0000f0c0: 3c67 2069 643d 226e 6f64 6531 3622 2063 .module_src_g\n-0000f0f0: 726f 6d61 6373 5f65 6e65 7267 7961 6e61 romacs_energyana\n-0000f100: 6c79 7369 733c 2f74 6974 6c65 3e0a 3c67 lysis.<\n-0000f120: 6120 786c 696e 6b3a 6872 6566 3d22 6772 a xlink:href=\"gr\n-0000f130: 6f75 705f 5f6d 6f64 756c 655f 5f65 6e65 oup__module__ene\n-0000f140: 7267 7961 6e61 6c79 7369 732e 7868 746d rgyanalysis.xhtm\n-0000f150: 6c22 2074 6172 6765 743d 225f 746f 7022 l\" target=\"_top\"\n-0000f160: 2078 6c69 6e6b 3a74 6974 6c65 3d22 656e xlink:title=\"en\n-0000f170: 6572 6779 616e 616c 7973 6973 223e 0a3c ergyanalysis\">.<\n-0000f180: 656c 6c69 7073 6520 6669 6c6c 3d22 2366 ellipse fill=\"#f\n-0000f190: 6663 6363 6322 2073 7472 6f6b 653d 2262 fcccc\" stroke=\"b\n-0000f1a0: 6c61 636b 2220 6378 3d22 3539 342e 3536 lack\" cx=\"594.56\n-0000f1b0: 2220 6379 3d22 2d31 3033 352e 3336 2220 \" cy=\"-1035.36\" \n-0000f1c0: 7278 3d22 3536 2e36 3422 2072 793d 2231 rx=\"56.64\" ry=\"1\n-0000f1d0: 332e 3337 222f 3e0a 3c74 6578 7420 7465 3.37\"/>.energyanalys\n-0000f240: 6973 3c2f 7465 7874 3e0a 3c2f 613e 0a3c is..<\n-0000f250: 2f67 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f /g>....module\n-0000f2d0: 5f73 7263 5f67 726f 6d61 6373 5f65 6e65 _src_gromacs_ene\n-0000f2e0: 7267 7961 6e61 6c79 7369 7326 2334 353b rgyanalysis-\n-0000f2f0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0000f300: 726f 6d61 6373 5f67 6d78 616e 613c 2f74 romacs_gmxana</t\n-0000f310: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-0000f320: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-0000f330: 2332 6363 6332 3822 2073 7472 6f6b 652d #2ccc28\" stroke-\n-0000f340: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n-0000f350: 643d 224d 3633 372e 3239 2c2d 3130 3434 d=\"M637.29,-1044\n-0000f360: 2e33 3143 3634 362e 3539 2c2d 3130 3435 .31C646.59,-1045\n-0000f370: 2e39 3120 3635 362e 3339 2c2d 3130 3437 .91 656.39,-1047\n-0000f380: 2e34 3920 3636 352e 3536 2c2d 3130 3438 .49 665.56,-1048\n-0000f390: 2e37 3920 3831 322e 3537 2c2d 3130 3639 .79 812.57,-1069\n-0000f3a0: 2e36 3120 3938 372e 3839 2c2d 3130 3836 .61 987.89,-1086\n-0000f3b0: 2e32 3320 3130 3638 2e32 392c 2d31 3039 .23 1068.29,-109\n-0000f3c0: 332e 3422 2f3e 0a3c 706f 6c79 676f 6e20 3.4\"/>.<polygon \n-0000f3d0: 6669 6c6c 3d22 2332 6363 6332 3822 2073 fill=\"#2ccc28\" s\n-0000f3e0: 7472 6f6b 653d 2223 3263 6363 3238 2220 troke=\"#2ccc28\" \n-0000f3f0: 706f 696e 7473 3d22 3130 3638 2e32 372c points=\"1068.27,\n-0000f400: 2d31 3039 362e 3931 2031 3037 382e 3534 -1096.91 1078.54\n-0000f410: 2c2d 3130 3934 2e33 3120 3130 3638 2e38 ,-1094.31 1068.8\n-0000f420: 392c 2d31 3038 392e 3934 2031 3036 382e 9,-1089.94 1068.\n-0000f430: 3237 2c2d 3130 3936 2e39 3122 2f3e 0a3c 27,-1096.91\"/>.<\n-0000f440: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n-0000f450: 7372 635f 6772 6f6d 6163 735f 656e 6572 src_gromacs_ener\n-0000f460: 6779 616e 616c 7973 6973 2623 3435 3b26 gyanalysis-&\n-0000f470: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-0000f480: 6f6d 6163 735f 7374 6174 6973 7469 6373 omacs_statistics\n-0000f490: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n-0000f4a0: 3830 2220 636c 6173 733d 2265 6467 6522 80\" class=\"edge\"\n-0000f4b0: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f 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5f67 726f 6d61 6373 dule_src_gromacs\n-0000f860: 5f66 696c 6569 6f3c 2f74 6974 6c65 3e0a _fileio.\n-0000f870: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ...\n-0000fb50: 0a3c 6720 6964 3d22 6564 6765 3839 2220 ..module_src_\n-0000fb80: 6772 6f6d 6163 735f 696d 6426 2334 353b gromacs_imd-\n-0000fb90: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0000fba0: 726f 6d61 6373 5f6d 6474 7970 6573 3c2f romacs_mdtypes.\n-0000fcd0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....\n-0000fdb0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0000fdc0: 6373 5f69 6d64 2623 3435 3b26 6774 3b6d cs_imd->m\n-0000fdd0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0000fde0: 735f 676d 786c 6962 3c2f 7469 746c 653e s_gmxlib\n-0000fdf0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_\n-0000ff90: 7372 635f 6772 6f6d 6163 735f 696d 6426 src_gromacs_imd&\n-0000ffa0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0000ffb0: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n-0000ffc0: 7574 696c 6974 793c 2f74 6974 6c65 3e0a utility.\n-0000ffd0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..<\n-000100f0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...m\n-00010160: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00010170: 735f 696d 6426 2334 353b 2667 743b 6d6f s_imd->mo\n-00010180: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00010190: 5f63 6f6d 6d61 6e64 6c69 6e65 3c2f 7469 _commandline</ti\n-000101a0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-000101b0: 226e 6f6e 6522 2073 7472 6f6b 653d 2262 \"none\" stroke=\"b\n-000101c0: 6c61 636b 2220 7374 726f 6b65 2d64 6173 lack\" stroke-das\n-000101d0: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n-000101e0: 4d34 3634 2e33 322c 2d32 3331 2e34 3743 M464.32,-231.47C\n-000101f0: 3434 372e 3339 2c2d 3236 352e 3938 2034 447.39,-265.98 4\n-00010200: 3030 2e37 392c 2d33 3636 2e34 3420 3338 00.79,-366.44 38\n-00010210: 352e 3536 2c2d 3435 362e 3039 2033 3630 5.56,-456.09 360\n-00010220: 2e31 312c 2d36 3035 2e38 3620 3337 342e .11,-605.86 374.\n-00010230: 3139 2c2d 3634 382e 3637 2034 3035 2e35 19,-648.67 405.5\n-00010240: 362c 2d37 3937 2e33 3120 3431 382e 3237 6,-797.31 418.27\n-00010250: 2c2d 3835 372e 3533 2034 3233 2e36 342c ,-857.53 423.64,\n-00010260: 2d38 3736 2e32 3120 3436 332e 3536 2c2d -876.21 463.56,-\n-00010270: 3932 332e 3035 2034 3733 2e33 392c 2d39 923.05 473.39,-9\n-00010280: 3334 2e35 3820 3438 362e 3235 2c2d 3934 34.58 486.25,-94\n-00010290: 352e 3338 2034 3937 2e35 342c 2d39 3533 5.38 497.54,-953\n-000102a0: 2e38 3422 2f3e 0a3c 706f 6c79 676f 6e20 .84\"/>.<polygon \n-000102b0: 6669 6c6c 3d22 626c 6163 6b22 2073 7472 fill=\"black\" str\n-000102c0: 6f6b 653d 2262 6c61 636b 2220 706f 696e oke=\"black\" poin\n-000102d0: 7473 3d22 3439 352e 3635 2c2d 3935 362e ts=\"495.65,-956.\n-000102e0: 3739 2035 3035 2e38 2c2d 3935 392e 3833 79 505.8,-959.83\n-000102f0: 2034 3939 2e37 362c 2d39 3531 2e31 3320 499.76,-951.13 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romacs_imd-&\n-00010710: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00010720: 6f6d 6163 735f 6d64 6c69 623c 2f74 6974 omacs_mdlib..<\n-00010850: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n-00010860: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n-00010870: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n-00010880: 3134 3338 2e35 392c 2d37 3230 2e36 3520 1438.59,-720.65 \n-00010890: 3134 3438 2e38 332c 2d37 3137 2e39 2031 1448.83,-717.9 1\n-000108a0: 3433 392e 3131 2c2d 3731 332e 3637 2031 439.11,-713.67 1\n-000108b0: 3433 382e 3539 2c2d 3732 302e 3635 222f 438.59,-720.65\"/\n-000108c0: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >....\n-00010910: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00010920: 6373 5f74 6f70 6f6c 6f67 793c 2f74 6974 cs_topology</tit\n-00010930: 6c65 3e0a 3c65 6c6c 6970 7365 2066 696c le>.<ellipse fil\n-00010940: 6c3d 2223 6266 6266 6266 2220 7374 726f l=\"#bfbfbf\" stro\n-00010950: 6b65 3d22 626c 6163 6b22 2063 783d 2231 ke=\"black\" cx=\"1\n-00010960: 3330 302e 3536 2220 6379 3d22 2d39 3039 300.56\" cy=\"-909\n-00010970: 2e36 3222 2072 783d 2233 372e 3435 2220 .62\" rx=\"37.45\" \n-00010980: 7279 3d22 3133 2e33 3722 2f3e 0a3c 7465 ry=\"13.37\"/>.<te\n-00010990: 7874 2074 6578 742d 616e 6368 6f72 3d22 xt text-anchor=\"\n-000109a0: 6d69 6464 6c65 2220 783d 2231 3330 302e middle\" x=\"1300.\n-000109b0: 3536 2220 793d 222d 3930 372e 3132 2220 56\" y=\"-907.12\" \n-000109c0: 666f 6e74 2d66 616d 696c 793d 2246 7265 font-family=\"Fre\n-000109d0: 6553 616e 7322 2066 6f6e 742d 7369 7a65 eSans\" font-size\n-000109e0: 3d22 3130 2e30 3022 3e74 6f70 6f6c 6f67 =\"10.00\">topolog\n-000109f0: 793c 2f74 6578 743e 0a3c 2f67 3e0a 3c21 y</text>.</g>.<!\n-00010a00: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n-00010a10: 6f6d 6163 735f 746f 706f 6c6f 6779 2623 omacs_topology&#\n-00010a20: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00010a30: 635f 6772 6f6d 6163 735f 6d64 7479 7065 c_gromacs_mdtype\n-00010a40: 7320 2d2d 3e0a 3c67 2069 643d 2265 6467 s -->.<g id=\"edg\n-00010a50: 6539 3022 2063 6c61 7373 3d22 6564 6765 e90\" class=\"edge\n-00010a60: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n-00010a70: 5f73 7263 5f67 726f 6d61 6373 5f74 6f70 _src_gromacs_top\n-00010a80: 6f6c 6f67 7926 2334 353b 2667 743b 6d6f ology->mo\n-00010a90: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00010aa0: 5f6d 6474 7970 6573 3c2f 7469 746c 653e _mdtypes\n-00010ab0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..\n-00010b30: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....m\n-00010c10: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00010c20: 735f 746f 706f 6c6f 6779 2623 3435 3b26 s_topology-&\n-00010c30: 6774 3b6d 6f64 756c 655f 7372 635f 7465 gt;module_src_te\n-00010c40: 7374 7574 696c 733c 2f74 6974 6c65 3e0a stutils.\n-00010c50: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..\n-00010d80: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...m\n-00010ff0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00011000: 735f 636f 6d6d 616e 646c 696e 6526 2334 s_commandline\n-00011010: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00011020: 5f67 726f 6d61 6373 5f66 696c 6569 6f3c _gromacs_fileio<\n-00011030: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-00011040: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-00011050: 3d22 2362 6662 6662 6622 2064 3d22 4d35 =\"#bfbfbf\" d=\"M5\n-00011060: 3633 2e36 362c 2d39 3633 2e37 3443 3537 63.66,-963.74C57\n-00011070: 322e 322c 2d39 3632 2e31 3420 3538 312e 2.2,-962.14 581.\n-00011080: 3137 2c2d 3936 302e 3531 2035 3839 2e35 17,-960.51 589.5\n-00011090: 362c 2d39 3539 2e30 3520 3638 372e 3033 6,-959.05 687.03\n-000110a0: 2c2d 3934 322e 3133 2038 3032 2e34 342c ,-942.13 802.44,\n-000110b0: 2d39 3234 2e34 3420 3835 392e 332c 2d39 -924.44 859.3,-9\n-000110c0: 3135 2e38 3822 2f3e 0a3c 706f 6c79 676f 15.88\"/>.<polygo\n-000110d0: 6e20 6669 6c6c 3d22 2362 6662 6662 6622 n fill=\"#bfbfbf\"\n-000110e0: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-000110f0: 2220 706f 696e 7473 3d22 3835 392e 3834 \" points=\"859.84\n-00011100: 2c2d 3931 392e 3334 2038 3639 2e32 312c ,-919.34 869.21,\n-00011110: 2d39 3134 2e33 3920 3835 382e 382c 2d39 -914.39 858.8,-9\n-00011120: 3132 2e34 3120 3835 392e 3834 2c2d 3931 12.41 859.84,-91\n-00011130: 392e 3334 222f 3e0a 3c2f 673e 0a3c 212d 9.34\"/>.</g>.<!-\n-00011140: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n-00011150: 6d61 6373 5f63 6f6d 6d61 6e64 6c69 6e65 macs_commandline\n-00011160: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00011170: 7372 635f 6772 6f6d 6163 735f 6f70 7469 src_gromacs_opti\n-00011180: 6f6e 7320 2d2d 3e0a 3c67 2069 643d 2265 ons -->.<g id=\"e\n-00011190: 6467 6539 3322 2063 6c61 7373 3d22 6564 dge93\" class=\"ed\n-000111a0: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n-000111b0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f63 le_src_gromacs_c\n-000111c0: 6f6d 6d61 6e64 6c69 6e65 2623 3435 3b26 ommandline-&\n-000111d0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-000111e0: 6f6d 6163 735f 6f70 7469 6f6e 733c 2f74 omacs_options</t\n-000111f0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-00011200: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-00011210: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n-00011220: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n-00011230: 643d 224d 3532 352e 3231 2c2d 3935 382e d=\"M525.21,-958.\n-00011240: 3932 4335 3334 2e36 392c 2d38 3836 2e37 92C534.69,-886.7\n-00011250: 3120 3538 322e 3232 2c2d 3532 342e 3534 1 582.22,-524.54\n-00011260: 2035 3934 2e36 312c 2d34 3330 2e31 3722 594.61,-430.17\"\n-00011270: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n-00011280: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n-00011290: 653d 2223 3238 3266 6363 2220 706f 696e e=\"#282fcc\" poin\n-000112a0: 7473 3d22 3539 382e 3038 2c2d 3433 302e ts=\"598.08,-430.\n-000112b0: 3632 2035 3935 2e39 312c 2d34 3230 2e32 62 595.91,-420.2\n-000112c0: 3520 3539 312e 3133 2c2d 3432 392e 3731 5 591.13,-429.71\n-000112d0: 2035 3938 2e30 382c 2d34 3330 2e36 3222 598.08,-430.62\"\n-000112e0: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n-000112f0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00011300: 6577 616c 6426 2334 353b 2667 743b 6d6f ewald->mo\n-00011310: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00011320: 5f6d 6474 7970 6573 202d 2d3e 0a3c 6720 _mdtypes -->.<g \n-00011330: 6964 3d22 6564 6765 3939 2220 636c 6173 id=\"edge99\" clas\n-00011340: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n-00011350: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n-00011360: 6163 735f 6577 616c 6426 2334 353b 2667 acs_ewald-&g\n-00011370: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00011380: 6d61 6373 5f6d 6474 7970 6573 3c2f 7469 macs_mdtypes</ti\n-00011390: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-000113a0: 226e 6f6e 6522 2073 7472 6f6b 653d 2272 \"none\" stroke=\"r\n-000113b0: 6564 2220 643d 224d 3138 3438 2e32 332c ed\" d=\"M1848.23,\n-000113c0: 2d37 3837 2e34 3943 3137 3337 2e33 392c -787.49C1737.39,\n-000113d0: 2d37 3937 2e31 3520 3133 3333 2e33 322c -797.15 1333.32,\n-000113e0: 2d38 3330 2e39 2031 3139 342e 362c 2d38 -830.9 1194.6,-8\n-000113f0: 3432 2e31 222f 3e0a 3c70 6f6c 7967 6f6e 42.1\"/>.<polygon\n-00011400: 2066 696c 6c3d 2272 6564 2220 7374 726f fill=\"red\" stro\n-00011410: 6b65 3d22 7265 6422 2070 6f69 6e74 733d ke=\"red\" points=\n-00011420: 2231 3139 342c 2d38 3338 2e36 3420 3131 \"1194,-838.64 11\n-00011430: 3834 2e33 312c 2d38 3432 2e39 3320 3131 84.31,-842.93 11\n-00011440: 3934 2e35 362c 2d38 3435 2e36 3220 3131 94.56,-845.62 11\n-00011450: 3934 2c2d 3833 382e 3634 222f 3e0a 3c2f 94,-838.64\"/>.</\n-00011460: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n-00011470: 7263 5f67 726f 6d61 6373 5f65 7761 6c64 rc_gromacs_ewald\n-00011480: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00011490: 7372 635f 6772 6f6d 6163 735f 676d 786c src_gromacs_gmxl\n-000114a0: 6962 202d 2d3e 0a3c 6720 6964 3d22 6564 ib -->.<g id=\"ed\n-000114b0: 6765 3936 2220 636c 6173 733d 2265 6467 ge96\" class=\"edg\n-000114c0: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n-000114d0: 655f 7372 635f 6772 6f6d 6163 735f 6577 e_src_gromacs_ew\n-000114e0: 616c 6426 2334 353b 2667 743b 6d6f 6475 ald->modu\n-000114f0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n-00011500: 6d78 6c69 623c 2f74 6974 6c65 3e0a 3c70 mxlib...<\n-00011730: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...modu\n-000117a0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n-000117b0: 7761 6c64 2623 3435 3b26 6774 3b6d 6f64 wald->mod\n-000117c0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000117d0: 6e62 6e78 6d3c 2f74 6974 6c65 3e0a 3c70 nbnxm......module_src_gro\n-000119e0: 6d61 6373 5f65 7761 6c64 2623 3435 3b26 macs_ewald-&\n-000119f0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00011a00: 6f6d 6163 735f 6861 7264 7761 7265 3c2f omacs_hardware.....\n-00011d80: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00011d90: 7263 5f67 726f 6d61 6373 5f65 7761 6c64 rc_gromacs_ewald\n-00011da0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00011db0: 7372 635f 6772 6f6d 6163 735f 6770 755f src_gromacs_gpu_\n-00011dc0: 7574 696c 733c 2f74 6974 6c65 3e0a 3c70 utils......modul\n-00011fd0: 655f 7372 635f 6772 6f6d 6163 735f 6577 e_src_gromacs_ew\n-00011fe0: 616c 6426 2334 353b 2667 743b 6d6f 6475 ald->modu\n-00011ff0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f64 le_src_gromacs_d\n-00012000: 6f6d 6465 633c 2f74 6974 6c65 3e0a 3c70 omdec...\n-00012220: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ..\n-00012280: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00012290: 7263 5f67 726f 6d61 6373 5f65 7761 6c64 rc_gromacs_ewald\n-000122a0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-000122b0: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n-000122c0: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b....\n-000123d0: 0a3c 6720 6964 3d22 6e6f 6465 3234 2220 ..module_src_\n-00012400: 6772 6f6d 6163 735f 7062 6375 7469 6c3c gromacs_pbcutil<\n-00012410: 2f74 6974 6c65 3e0a 3c65 6c6c 6970 7365 /title>.\n-00012470: 0a3c 7465 7874 2074 6578 742d 616e 6368 .pbc\n-000124d0: 7574 696c 3c2f 7465 7874 3e0a 3c2f 673e util.\n-000124e0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...m\n-00012550: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00012560: 735f 7062 6375 7469 6c26 2334 353b 2667 s_pbcutil-&g\n-00012570: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00012580: 6d61 6373 5f67 7075 5f75 7469 6c73 3c2f macs_gpu_utils</\n-00012590: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-000125a0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-000125b0: 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656e 7420 2d2d askassignment --\n-000126a0: 3e0a 3c67 2069 643d 226e 6f64 6532 3522 >.<g id=\"node25\"\n-000126b0: 2063 6c61 7373 3d22 6e6f 6465 223e 0a3c class=\"node\">.<\n-000126c0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-000126d0: 5f67 726f 6d61 6373 5f74 6173 6b61 7373 _gromacs_taskass\n-000126e0: 6967 6e6d 656e 743c 2f74 6974 6c65 3e0a ignment.\n-000126f0: 3c67 2069 643d 2261 5f6e 6f64 6532 3522 \n-00012760: 0a3c 656c 6c69 7073 6520 6669 6c6c 3d22 ..taskassign\n-00012820: 6d65 6e74 3c2f 7465 7874 3e0a 3c2f 613e ment.\n-00012830: 0a3c 2f67 3e0a 3c2f 673e 0a3c 212d 2d20 .....mo\n-000128b0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000128c0: 5f74 6173 6b61 7373 6967 6e6d 656e 7426 _taskassignment&\n-000128d0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-000128e0: 7263 5f67 726f 6d61 6373 5f6d 6474 7970 rc_gromacs_mdtyp\n-000128f0: 6573 3c2f 7469 746c 653e 0a3c 7061 7468 es......mo\n-00012ab0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00012ac0: 5f74 6173 6b61 7373 6967 6e6d 656e 7426 _taskassignment&\n-00012ad0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00012ae0: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n-00012af0: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b....\n-00012c50: 0a3c 6720 6964 3d22 6564 6765 3131 3222 ..<\n-00012c70: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00012c80: 5f67 726f 6d61 6373 5f74 6173 6b61 7373 _gromacs_taskass\n-00012c90: 6967 6e6d 656e 7426 2334 353b 2667 743b ignment->\n-00012ca0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00012cb0: 6373 5f6d 6472 756e 7574 696c 6974 793c cs_mdrunutility<\n-00012cc0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>...\n-00012df0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ..\n-00012e40: 3c67 2069 643d 2265 6467 6531 3131 2220 .module_src_\n-00012e70: 6772 6f6d 6163 735f 7461 736b 6173 7369 gromacs_taskassi\n-00012e80: 676e 6d65 6e74 2623 3435 3b26 6774 3b6d gnment->m\n-00012e90: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00012ea0: 735f 6861 7264 7761 7265 3c2f 7469 746c s_hardware....<\n-00012fc0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00012fd0: 726f 6d61 6373 5f74 6173 6b61 7373 6967 romacs_taskassig\n-00012fe0: 6e6d 656e 7426 2334 353b 2667 743b 6d6f nment->mo\n-00012ff0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00013000: 5f65 7761 6c64 202d 2d3e 0a3c 6720 6964 _ewald -->..\n-00013030: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00013040: 6373 5f74 6173 6b61 7373 6967 6e6d 656e cs_taskassignmen\n-00013050: 7426 2334 353b 2667 743b 6d6f 6475 6c65 t->module\n-00013060: 5f73 7263 5f67 726f 6d61 6373 5f65 7761 _src_gromacs_ewa\n-00013070: 6c64 3c2f 7469 746c 653e 0a3c 7061 7468 ld......module_src_grom\n-00013240: 6163 735f 7461 736b 6173 7369 676e 6d65 acs_taskassignme\n-00013250: 6e74 2623 3435 3b26 6774 3b6d 6f64 756c nt->modul\n-00013260: 655f 7372 635f 6772 6f6d 6163 735f 6770 e_src_gromacs_gp\n-00013270: 755f 7574 696c 733c 2f74 6974 6c65 3e0a u_utils.\n-00013280: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 \n-00013330: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....modu\n-00013420: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n-00013430: 6173 6b61 7373 6967 6e6d 656e 7426 2334 askassignment\n-00013440: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00013450: 5f67 726f 6d61 6373 5f64 6f6d 6465 633c _gromacs_domdec<\n-00013460: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-00013470: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-00013480: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n-00013490: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n-000134a0: 2220 643d 224d 3138 3437 2e34 372c 2d33 \" d=\"M1847.47,-3\n-000134b0: 3934 2e34 3243 3138 3133 2e32 382c 2d33 94.42C1813.28,-3\n-000134c0: 3739 2e36 3920 3137 3531 2e34 342c 2d33 79.69 1751.44,-3\n-000134d0: 3533 2e30 3620 3136 3938 2e35 362c 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nment->mo\n-00013980: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00013990: 5f65 7373 656e 7469 616c 6479 6e61 6d69 _essentialdynami\n-000139a0: 6373 3c2f 7469 746c 653e 0a3c 7061 7468 cs...\n-00013aa0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_src_gro\n-00013b20: 6d61 6373 5f74 6173 6b61 7373 6967 6e6d macs_taskassignm\n-00013b30: 656e 7426 2334 353b 2667 743b 6d6f 6475 ent->modu\n-00013b40: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00013b50: 646c 6962 3c2f 7469 746c 653e 0a3c 7061 dlib.....\n-00013d00: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00013d10: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n-00013d20: 6f26 2334 353b 2667 743b 6d6f 6475 6c65 o->module\n-00013d30: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n-00013d40: 7970 6573 3c2f 7469 746c 653e 0a3c 7061 ypes..\n-00013db0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 .\n-00013e20: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...modul\n-00013e90: 655f 7372 635f 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5f67 tle>module_src_g\n-00014300: 726f 6d61 6373 5f66 696c 6569 6f26 2334 romacs_fileio\n-00014310: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00014320: 5f67 726f 6d61 6373 5f6d 6472 756e 7574 _gromacs_mdrunut\n-00014330: 696c 6974 793c 2f74 6974 6c65 3e0a 3c70 ility....\n-00014700: 0a3c 6720 6964 3d22 6e6f 6465 3336 2220 ..module_src_\n-00014730: 6772 6f6d 6163 735f 636f 6d70 6174 3c2f gromacs_compat..<\n-000147a0: 7465 7874 2074 6578 742d 616e 6368 6f72 text text-anchor\n-000147b0: 3d22 6d69 6464 6c65 2220 783d 2231 3633 =\"middle\" x=\"163\n-000147c0: 392e 3536 2220 793d 222d 3430 342e 3136 9.56\" y=\"-404.16\n-000147d0: 2220 666f 6e74 2d66 616d 696c 793d 2246 \" font-family=\"F\n-000147e0: 7265 6553 616e 7322 2066 6f6e 742d 7369 reeSans\" font-si\n-000147f0: 7a65 3d22 3130 2e30 3022 3e63 6f6d 7061 ze=\"10.00\">compa\n-00014800: 743c 2f74 6578 743e 0a3c 2f67 3e0a 3c21 t...\n-00014870: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00014880: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n-00014890: 6f26 2334 353b 2667 743b 6d6f 6475 6c65 o->module\n-000148a0: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n-000148b0: 7061 743c 2f74 6974 6c65 3e0a 3c70 6174 pat...\n-00014a40: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_src_gro\n-00014aa0: 6d61 6373 5f6d 6f64 756c 6172 7369 6d75 macs_modularsimu\n-00014ab0: 6c61 746f 723c 2f74 6974 6c65 3e0a 3c67 lator.<\n-00014ad0: 6120 786c 696e 6b3a 6872 6566 3d22 6772 a xlink:href=\"gr\n-00014ae0: 6f75 705f 5f6d 6f64 756c 655f 5f6d 6f64 oup__module__mod\n-00014af0: 756c 6172 7369 6d75 6c61 746f 722e 7868 ularsimulator.xh\n-00014b00: 746d 6c22 2074 6172 6765 743d 225f 746f tml\" target=\"_to\n-00014b10: 7022 2078 6c69 6e6b 3a74 6974 6c65 3d22 p\" xlink:title=\"\n-00014b20: 6d6f 6475 6c61 7273 696d 756c 6174 6f72 modularsimulator\n-00014b30: 223e 0a3c 656c 6c69 7073 6520 6669 6c6c \">..modulars\n-00014bf0: 696d 756c 6174 6f72 3c2f 7465 7874 3e0a imulator.\n-00014c00: 3c2f 613e 0a3c 2f67 3e0a 3c2f 673e 0a3c ...<\n-00014c10: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00014c20: 726f 6d61 6373 5f66 696c 6569 6f26 2334 romacs_fileio\n-00014c30: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00014c40: 5f67 726f 6d61 6373 5f6d 6f64 756c 6172 _gromacs_modular\n-00014c50: 7369 6d75 6c61 746f 7220 2d2d 3e0a 3c67 simulator -->..module_src_gr\n-00014c90: 6f6d 6163 735f 6669 6c65 696f 2623 3435 omacs_fileio-\n-00014ca0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00014cb0: 6772 6f6d 6163 735f 6d6f 6475 6c61 7273 gromacs_modulars\n-00014cc0: 696d 756c 6174 6f72 3c2f 7469 746c 653e imulator\n-00014cd0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_\n-00014e80: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n-00014e90: 696f 2623 3435 3b26 6774 3b6d 6f64 756c io->modul\n-00014ea0: 655f 7372 635f 6772 6f6d 6163 735f 6170 e_src_gromacs_ap\n-00014eb0: 706c 6965 645f 666f 7263 6573 5f61 7768 plied_forces_awh\n-00014ec0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ...\n-00014fc0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .\n-00015000: 0a3c 6720 6964 3d22 6564 6765 3132 3222 ..<\n-00015020: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00015030: 5f67 726f 6d61 6373 5f66 696c 6569 6f26 _gromacs_fileio&\n-00015040: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00015050: 7263 5f74 6573 7475 7469 6c73 3c2f 7469 rc_testutils.....\n-00015200: 3c67 2069 643d 2265 6467 6531 3234 2220 .module_src_\n-00015230: 6772 6f6d 6163 735f 6666 7426 2334 353b gromacs_fft-\n-00015240: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00015250: 726f 6d61 6373 5f68 6172 6477 6172 653c romacs_hardware<\n-00015260: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>...\n-000153c0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...m\n-00015430: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00015440: 735f 6666 7426 2334 353b 2667 743b 6d6f s_fft->mo\n-00015450: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 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mo\n+00001100: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00001110: 5f6d 6f64 756c 6172 7369 6d75 6c61 746f _modularsimulato\n+00001120: 7226 2334 353b 2667 743b 6d6f 6475 6c65 r->module\n+00001130: 5f73 7263 5f67 726f 6d61 6373 5f6d 646c _src_gromacs_mdl\n+00001140: 6962 202d 2d3e 0a3c 6720 6964 3d22 6564 ib -->.<g id=\"ed\n+00001150: 6765 3422 2063 6c61 7373 3d22 6564 6765 ge4\" class=\"edge\n+00001160: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+00001170: 5f73 7263 5f67 726f 6d61 6373 5f6d 6f64 _src_gromacs_mod\n+00001180: 756c 6172 7369 6d75 6c61 746f 7226 2334 ularsimulator\n+00001190: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+000011a0: 5f67 726f 6d61 6373 5f6d 646c 6962 3c2f _gromacs_mdlib</\n+000011b0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+000011c0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+000011d0: 2272 6564 2220 643d 224d 3135 3537 2e36 \"red\" d=\"M1557.6\n+000011e0: 312c 2d36 3038 2e39 4331 3534 302e 3434 1,-608.9C1540.44\n+000011f0: 2c2d 3634 382e 3336 2031 3438 342e 3132 ,-648.36 1484.12\n+00001200: 2c2d 3737 312e 3938 2031 3431 362c 2d38 ,-771.98 1416,-8\n+00001210: 3630 2e31 3820 3134 3038 2e30 352c 2d38 60.18 1408.05,-8\n+00001220: 3730 2e34 3720 3133 3938 2e33 322c 2d38 70.47 1398.32,-8\n+00001230: 3831 2e31 3420 3133 3839 2e39 352c 2d38 81.14 1389.95,-8\n+00001240: 3839 2e38 3422 2f3e 0a3c 706f 6c79 676f 89.84\"/>.<polygo\n+00001250: 6e20 6669 6c6c 3d22 7265 6422 2073 7472 n fill=\"red\" str\n+00001260: 6f6b 653d 2272 6564 2220 706f 696e 7473 oke=\"red\" points\n+00001270: 3d22 3133 3837 2e32 332c 2d38 3837 2e36 =\"1387.23,-887.6\n+00001280: 3220 3133 3832 2e37 332c 2d38 3937 2e32 2 1382.73,-897.2\n+00001290: 3120 3133 3932 2e32 332c 2d38 3932 2e35 1 1392.23,-892.5\n+000012a0: 3220 3133 3837 2e32 332c 2d38 3837 2e36 2 1387.23,-887.6\n+000012b0: 3222 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 2\"/>.</g>.<!-- m\n+000012c0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000012d0: 735f 676d 786c 6962 202d 2d3e 0a3c 6720 s_gmxlib -->.<g \n+000012e0: 6964 3d22 6e6f 6465 3922 2063 6c61 7373 id=\"node9\" class\n+000012f0: 3d22 6e6f 6465 223e 0a3c 7469 746c 653e =\"node\">.<title>\n+00001300: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00001310: 6373 5f67 6d78 6c69 623c 2f74 6974 6c65 cs_gmxlib</title\n+00001320: 3e0a 3c65 6c6c 6970 7365 2066 696c 6c3d >.<ellipse fill=\n+00001330: 2223 6266 6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" stroke\n+00001340: 3d22 626c 6163 6b22 2063 783d 2231 3635 =\"black\" cx=\"165\n+00001350: 3222 2063 793d 222d 3738 332e 3838 2220 2\" cy=\"-783.88\" \n+00001360: 7278 3d22 3331 2e36 3422 2072 793d 2231 rx=\"31.64\" ry=\"1\n+00001370: 332e 3337 222f 3e0a 3c74 6578 7420 7465 3.37\"/>.<text te\n+00001380: 7874 2d61 6e63 686f 723d 226d 6964 646c xt-anchor=\"middl\n+00001390: 6522 2078 3d22 3136 3532 2220 793d 222d e\" x=\"1652\" y=\"-\n+000013a0: 3738 312e 3338 2220 666f 6e74 2d66 616d 781.38\" font-fam\n+000013b0: 696c 793d 2246 7265 6553 616e 7322 2066 ily=\"FreeSans\" f\n+000013c0: 6f6e 742d 7369 7a65 3d22 3130 2e30 3022 ont-size=\"10.00\"\n+000013d0: 3e67 6d78 6c69 623c 2f74 6578 743e 0a3c >gmxlib</text>.<\n+000013e0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+000013f0: 7372 635f 6772 6f6d 6163 735f 6d6f 6475 src_gromacs_modu\n+00001400: 6c61 7273 696d 756c 6174 6f72 2623 3435 larsimulator-\n+00001410: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00001420: 6772 6f6d 6163 735f 676d 786c 6962 202d gromacs_gmxlib -\n+00001430: 2d3e 0a3c 6720 6964 3d22 6564 6765 3522 ->.<g id=\"edge5\"\n+00001440: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n+00001450: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00001460: 5f67 726f 6d61 6373 5f6d 6f64 756c 6172 _gromacs_modular\n+00001470: 7369 6d75 6c61 746f 7226 2334 353b 2667 simulator-&g\n+00001480: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00001490: 6d61 6373 5f67 6d78 6c69 623c 2f74 6974 macs_gmxlib</tit\n+000014a0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+000014b0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n+000014c0: 6662 6662 6622 2064 3d22 4d31 3536 382e fbfbf\" d=\"M1568.\n+000014d0: 3938 2c2d 3630 382e 3843 3135 3833 2e39 98,-608.8C1583.9\n+000014e0: 332c 2d36 3430 2e31 3420 3136 3233 2e30 3,-640.14 1623.0\n+000014f0: 372c 2d37 3232 2e32 3320 3136 3431 2e37 7,-722.23 1641.7\n+00001500: 372c 2d37 3631 2e34 3322 2f3e 0a3c 706f 7,-761.43\"/>.<po\n+00001510: 6c79 676f 6e20 6669 6c6c 3d22 2362 6662 lygon fill=\"#bfb\n+00001520: 6662 6622 2073 7472 6f6b 653d 2223 6266 fbf\" stroke=\"#bf\n+00001530: 6266 6266 2220 706f 696e 7473 3d22 3136 bfbf\" points=\"16\n+00001540: 3338 2e37 2c2d 3736 332e 3131 2031 3634 38.7,-763.11 164\n+00001550: 362e 3136 2c2d 3737 302e 3633 2031 3634 6.16,-770.63 164\n+00001560: 352e 3031 2c2d 3736 302e 3120 3136 3338 5.01,-760.1 1638\n+00001570: 2e37 2c2d 3736 332e 3131 222f 3e0a 3c2f .7,-763.11\"/>.</\n+00001580: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+00001590: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n+000015a0: 6f20 2d2d 3e0a 3c67 2069 643d 226e 6f64 o -->.<g id=\"nod\n+000015b0: 6531 3022 2063 6c61 7373 3d22 6e6f 6465 e10\" class=\"node\n+000015c0: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+000015d0: 5f73 7263 5f67 726f 6d61 6373 5f66 696c _src_gromacs_fil\n+000015e0: 6569 6f3c 2f74 6974 6c65 3e0a 3c65 6c6c eio..fileio....modu\n+00001720: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00001730: 6f64 756c 6172 7369 6d75 6c61 746f 7226 odularsimulator&\n+00001740: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00001750: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n+00001760: 6f3c 2f74 6974 6c65 3e0a 3c70 6174 6820 o...\n+00001840: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_src_gro\n+000018a0: 6d61 6373 5f6d 6472 756e 7574 696c 6974 macs_mdrunutilit\n+000018b0: 793c 2f74 6974 6c65 3e0a 3c67 2069 643d y...mdrunutili\n+000019e0: 7479 3c2f 7465 7874 3e0a 3c2f 613e 0a3c ty..<\n+000019f0: 2f67 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f /g>....module_src_grom\n+00001a80: 6163 735f 6d6f 6475 6c61 7273 696d 756c acs_modularsimul\n+00001a90: 6174 6f72 2623 3435 3b26 6774 3b6d 6f64 ator->mod\n+00001aa0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00001ab0: 6d64 7275 6e75 7469 6c69 7479 3c2f 7469 mdrunutility.....\n+00001be0: 3c67 2069 643d 226e 6f64 6532 3022 2063 .module_src_g\n+00001c10: 726f 6d61 6373 5f70 756c 6c69 6e67 3c2f romacs_pulling..pulling....mod\n+00001d60: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00001d70: 6d6f 6475 6c61 7273 696d 756c 6174 6f72 modularsimulator\n+00001d80: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00001d90: 7372 635f 6772 6f6d 6163 735f 7075 6c6c src_gromacs_pull\n+00001da0: 696e 673c 2f74 6974 6c65 3e0a 3c70 6174 ing...\n+00001ea0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ..\n+00001ee0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+00001ef0: 7263 5f67 726f 6d61 6373 5f72 616e 646f rc_gromacs_rando\n+00001f00: 6d3c 2f74 6974 6c65 3e0a 3c67 2069 643d m...<\n+00001fc0: 7465 7874 2074 6578 742d 616e 6368 6f72 text text-anchor\n+00001fd0: 3d22 6d69 6464 6c65 2220 783d 2231 3937 =\"middle\" x=\"197\n+00001fe0: 2220 793d 222d 3135 322e 3638 2220 666f \" y=\"-152.68\" fo\n+00001ff0: 6e74 2d66 616d 696c 793d 2246 7265 6553 nt-family=\"FreeS\n+00002000: 616e 7322 2066 6f6e 742d 7369 7a65 3d22 ans\" font-size=\"\n+00002010: 3130 2e30 3022 3e72 616e 646f 6d3c 2f74 10.00\">random...<\n+00002030: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>..\n+000022a0: 3c67 2069 643d 226e 6f64 6532 3322 2063 .module_src_g\n+000022d0: 726f 6d61 6373 5f6e 626e 786d 3c2f 7469 romacs_nbnxm...nbnxm.\n+00002400: 3c2f 613e 0a3c 2f67 3e0a 3c2f 673e 0a3c ...<\n+00002410: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00002420: 726f 6d61 6373 5f6d 6f64 756c 6172 7369 romacs_modularsi\n+00002430: 6d75 6c61 746f 7226 2334 353b 2667 743b mulator->\n+00002440: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00002450: 6373 5f6e 626e 786d 202d 2d3e 0a3c 6720 cs_nbnxm -->..module_src_grom\n+00002490: 6163 735f 6d6f 6475 6c61 7273 696d 756c acs_modularsimul\n+000024a0: 6174 6f72 2623 3435 3b26 6774 3b6d 6f64 ator->mod\n+000024b0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000024c0: 6e62 6e78 6d3c 2f74 6974 6c65 3e0a 3c70 nbnxm...\n+000025f0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_src_grom\n+00002650: 6163 735f 636f 6d6d 616e 646c 696e 653c acs_commandline<\n+00002660: 2f74 6974 6c65 3e0a 3c67 2069 643d 2261 /title>...commandline...<\n+000027a0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...modu\n+00002820: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00002830: 6f64 756c 6172 7369 6d75 6c61 746f 7226 odularsimulator&\n+00002840: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00002850: 7263 5f67 726f 6d61 6373 5f63 6f6d 6d61 rc_gromacs_comma\n+00002860: 6e64 6c69 6e65 3c2f 7469 746c 653e 0a3c ndline.<\n+00002870: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00002880: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n+00002890: 7374 726f 6b65 2d64 6173 6861 7272 6179 stroke-dasharray\n+000028a0: 3d22 352c 3222 2064 3d22 4d31 3533 362e =\"5,2\" d=\"M1536.\n+000028b0: 3731 2c2d 3630 372e 3736 4331 3438 352e 71,-607.76C1485.\n+000028c0: 3337 2c2d 3633 302e 3231 2031 3337 312e 37,-630.21 1371.\n+000028d0: 3736 2c2d 3637 392e 3838 2031 3331 342e 76,-679.88 1314.\n+000028e0: 3437 2c2d 3730 342e 3933 222f 3e0a 3c70 47,-704.93\"/>.....module\n+00002b80: 5f73 7263 5f67 726f 6d61 6373 5f74 6173 _src_gromacs_tas\n+00002b90: 6b61 7373 6967 6e6d 656e 743c 2f74 6974 kassignment</tit\n+00002ba0: 6c65 3e0a 3c67 2069 643d 2261 5f6e 6f64 le>.<g id=\"a_nod\n+00002bb0: 6533 3622 3e3c 6120 786c 696e 6b3a 6872 e36\"><a xlink:hr\n+00002bc0: 6566 3d22 6772 6f75 705f 5f6d 6f64 756c ef=\"group__modul\n+00002bd0: 655f 5f74 6173 6b61 7373 6967 6e6d 656e e__taskassignmen\n+00002be0: 742e 7868 746d 6c22 2074 6172 6765 743d t.xhtml\" target=\n+00002bf0: 225f 746f 7022 2078 6c69 6e6b 3a74 6974 \"_top\" xlink:tit\n+00002c00: 6c65 3d22 7461 736b 6173 7369 676e 6d65 le=\"taskassignme\n+00002c10: 6e74 223e 0a3c 656c 6c69 7073 6520 6669 nt\">.<ellipse fi\n+00002c20: 6c6c 3d22 2365 3563 6366 6622 2073 7472 ll=\"#e5ccff\" str\n+00002c30: 6f6b 653d 2262 6c61 636b 2220 6378 3d22 oke=\"black\" cx=\"\n+00002c40: 3231 3637 2220 6379 3d22 2d32 3138 2e30 2167\" cy=\"-218.0\n+00002c50: 3522 2072 783d 2236 302e 3632 2220 7279 5\" rx=\"60.62\" ry\n+00002c60: 3d22 3133 2e33 3722 2f3e 0a3c 7465 7874 =\"13.37\"/>.<text\n+00002c70: 2074 6578 742d 616e 6368 6f72 3d22 6d69 text-anchor=\"mi\n+00002c80: 6464 6c65 2220 783d 2232 3136 3722 2079 ddle\" x=\"2167\" y\n+00002c90: 3d22 2d32 3135 2e35 3522 2066 6f6e 742d =\"-215.55\" font-\n+00002ca0: 6661 6d69 6c79 3d22 4672 6565 5361 6e73 family=\"FreeSans\n+00002cb0: 2220 666f 6e74 2d73 697a 653d 2231 302e \" font-size=\"10.\n+00002cc0: 3030 223e 7461 736b 6173 7369 676e 6d65 00\">taskassignme\n+00002cd0: 6e74 3c2f 7465 7874 3e0a 3c2f 613e 0a3c nt</text>.</a>.<\n+00002ce0: 2f67 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f /g>.</g>.<!-- mo\n+00002cf0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00002d00: 5f6d 6f64 756c 6172 7369 6d75 6c61 746f _modularsimulato\n+00002d10: 7226 2334 353b 2667 743b 6d6f 6475 6c65 r->module\n+00002d20: 5f73 7263 5f67 726f 6d61 6373 5f74 6173 _src_gromacs_tas\n+00002d30: 6b61 7373 6967 6e6d 656e 7420 2d2d 3e0a kassignment -->.\n+00002d40: 3c67 2069 643d 2265 6467 6531 3822 2063 <g id=\"edge18\" c\n+00002d50: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n+00002d60: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+00002d70: 726f 6d61 6373 5f6d 6f64 756c 6172 7369 romacs_modularsi\n+00002d80: 6d75 6c61 746f 7226 2334 353b 2667 743b mulator->\n+00002d90: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00002da0: 6373 5f74 6173 6b61 7373 6967 6e6d 656e cs_taskassignmen\n+00002db0: 743c 2f74 6974 6c65 3e0a 3c70 6174 6820 t......\n+00002f30: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00002f40: 6373 5f6d 6472 756e 3c2f 7469 746c 653e cs_mdrun\n+00002f50: 0a3c 6720 6964 3d22 615f 6e6f 6465 3430 ..\n+00002fb0: 3c65 6c6c 6970 7365 2066 696c 6c3d 2223 .m\n+00003060: 6472 756e 3c2f 7465 7874 3e0a 3c2f 613e drun.\n+00003070: 0a3c 2f67 3e0a 3c2f 673e 0a3c 212d 2d20 .....mod\n+000030f0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00003100: 6d6f 6475 6c61 7273 696d 756c 6174 6f72 modularsimulator\n+00003110: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00003120: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n+00003130: 6e3c 2f74 6974 6c65 3e0a 3c70 6174 6820 n..\n+000031a0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 .\n+00003210: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...m\n+00003260: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00003270: 735f 6c69 7374 6564 5f66 6f72 6365 733c s_listed_forces<\n+00003280: 2f74 6974 6c65 3e0a 3c67 2069 643d 2261 /title>.<g id=\"a\n+00003290: 5f6e 6f64 6534 3122 3e3c 6120 786c 696e _node41\"><a xlin\n+000032a0: 6b3a 6872 6566 3d22 6772 6f75 705f 5f6d k:href=\"group__m\n+000032b0: 6f64 756c 655f 5f6c 6973 7465 645f 5f66 odule__listed__f\n+000032c0: 6f72 6365 732e 7868 746d 6c22 2074 6172 orces.xhtml\" tar\n+000032d0: 6765 743d 225f 746f 7022 2078 6c69 6e6b get=\"_top\" xlink\n+000032e0: 3a74 6974 6c65 3d22 6c69 7374 6564 5f66 :title=\"listed_f\n+000032f0: 6f72 6365 7322 3e0a 3c65 6c6c 6970 7365 orces\">.<ellipse\n+00003300: 2066 696c 6c3d 2223 6535 6363 6666 2220 fill=\"#e5ccff\" \n+00003310: 7374 726f 6b65 3d22 626c 6163 6b22 2063 stroke=\"black\" c\n+00003320: 783d 2231 3836 3522 2063 793d 222d 3430 x=\"1865\" cy=\"-40\n+00003330: 362e 3636 2220 7278 3d22 3530 2e38 3222 6.66\" rx=\"50.82\"\n+00003340: 2072 793d 2231 332e 3337 222f 3e0a 3c74 ry=\"13.37\"/>.<t\n+00003350: 6578 7420 7465 7874 2d61 6e63 686f 723d ext text-anchor=\n+00003360: 226d 6964 646c 6522 2078 3d22 3138 3635 \"middle\" x=\"1865\n+00003370: 2220 793d 222d 3430 342e 3136 2220 666f \" y=\"-404.16\" fo\n+00003380: 6e74 2d66 616d 696c 793d 2246 7265 6553 nt-family=\"FreeS\n+00003390: 616e 7322 2066 6f6e 742d 7369 7a65 3d22 ans\" font-size=\"\n+000033a0: 3130 2e30 3022 3e6c 6973 7465 645f 666f 10.00\">listed_fo\n+000033b0: 7263 6573 3c2f 7465 7874 3e0a 3c2f 613e rces</text>.</a>\n+000033c0: 0a3c 2f67 3e0a 3c2f 673e 0a3c 212d 2d20 .</g>.</g>.<!-- \n+000033d0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000033e0: 6373 5f6d 6f64 756c 6172 7369 6d75 6c61 cs_modularsimula\n+000033f0: 746f 7226 2334 353b 2667 743b 6d6f 6475 tor->modu\n+00003400: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6c le_src_gromacs_l\n+00003410: 6973 7465 645f 666f 7263 6573 202d 2d3e isted_forces -->\n+00003420: 0a3c 6720 6964 3d22 6564 6765 3133 2220 .<g id=\"edge13\" 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-->..module_src_grom\n+00003800: 6163 735f 6d6f 6475 6c61 7273 696d 756c acs_modularsimul\n+00003810: 6174 6f72 2623 3435 3b26 6774 3b6d 6f64 ator->mod\n+00003820: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00003830: 6577 616c 643c 2f74 6974 6c65 3e0a 3c70 ewald..<\n+000038d0: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n+000038e0: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n+000038f0: 706f 696e 7473 3d22 3233 3432 2e30 372c points=\"2342.07,\n+00003900: 2d31 3539 2e39 3620 3233 3532 2e30 342c -159.96 2352.04,\n+00003910: 2d31 3536 2e33 3720 3233 3432 2e30 312c -156.37 2342.01,\n+00003920: 2d31 3532 2e39 3620 3233 3432 2e30 372c -152.96 2342.07,\n+00003930: 2d31 3539 2e39 3622 2f3e 0a3c 2f67 3e0a -159.96\"/>..\n+00003940: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module\n+00003ae0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6f64 _src_gromacs_mod\n+00003af0: 756c 6172 7369 6d75 6c61 746f 7226 2334 ularsimulator\n+00003b00: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00003b10: 5f67 726f 6d61 6373 5f63 6f6d 7061 743c _gromacs_compat<\n+00003b20: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00003b30: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00003b40: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+00003b50: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+00003b60: 2220 643d 224d 3135 3135 2e31 342c 2d35 \" d=\"M1515.14,-5\n+00003b70: 3836 2e30 3943 3133 3934 2e36 322c 2d35 86.09C1394.62,-5\n+00003b80: 3633 2e39 3720 3130 3731 2e36 382c 2d34 63.97 1071.68,-4\n+00003b90: 3935 2e31 3220 3833 392c 2d33 3537 2e32 95.12 839,-357.2\n+00003ba0: 3220 3735 352e 3731 2c2d 3330 372e 3836 2 755.71,-307.86\n+00003bb0: 2036 3831 2e31 2c2d 3231 372e 3238 2036 681.1,-217.28 6\n+00003bc0: 3530 2e31 362c 2d31 3736 2e37 3422 2f3e 50.16,-176.74\"/>\n+00003bd0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n+00003be0: 2332 3832 6663 6322 2073 7472 6f6b 653d #282fcc\" 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6373 5f67 7075 5f75 rc_gromacs_gpu_u\n+00003dc0: 7469 6c73 202d 2d3e 0a3c 6720 6964 3d22 tils -->.<g id=\"\n+00003dd0: 6564 6765 3136 2220 636c 6173 733d 2265 edge16\" class=\"e\n+00003de0: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+00003df0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00003e00: 6d6f 6475 6c61 7273 696d 756c 6174 6f72 modularsimulator\n+00003e10: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00003e20: 7372 635f 6772 6f6d 6163 735f 6770 755f src_gromacs_gpu_\n+00003e30: 7574 696c 733c 2f74 6974 6c65 3e0a 3c70 utils.....\n+00003f70: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+00003f80: 7263 5f67 726f 6d61 6373 5f6d 6473 7061 rc_gromacs_mdspa\n+00003f90: 6e3c 2f74 6974 6c65 3e0a 3c65 6c6c 6970 n..<\n+00003ff0: 7465 7874 2074 6578 742d 616e 6368 6f72 text text-anchor\n+00004000: 3d22 6d69 6464 6c65 2220 783d 2234 3139 =\"middle\" x=\"419\n+00004010: 2220 793d 222d 3135 322e 3638 2220 666f \" y=\"-152.68\" fo\n+00004020: 6e74 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7469 6c69 rc_gromacs_utili\n+000043f0: 7479 2623 3435 3b26 6774 3b6d 6f64 756c ty->modul\n+00004400: 655f 7372 635f 6772 6f6d 6163 735f 6770 e_src_gromacs_gp\n+00004410: 755f 7574 696c 7320 2d2d 3e0a 3c67 2069 u_utils -->.<g i\n+00004420: 643d 2265 6467 6531 3922 2063 6c61 7373 d=\"edge19\" class\n+00004430: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+00004440: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00004450: 6373 5f75 7469 6c69 7479 2623 3435 3b26 cs_utility-&\n+00004460: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00004470: 6f6d 6163 735f 6770 755f 7574 696c 733c omacs_gpu_utils<\n+00004480: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00004490: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+000044a0: 3d22 2362 6662 6662 6622 2064 3d22 4d31 =\"#bfbfbf\" d=\"M1\n+000044b0: 3331 392e 3734 2c2d 3539 322e 3231 4331 319.74,-592.21C1\n+000044c0: 3434 372e 3237 2c2d 3538 332e 3220 3139 447.27,-583.2 19\n+000044d0: 3736 2e39 322c 2d35 3437 2e32 3920 3231 76.92,-547.29 21\n+000044e0: 3431 2e32 332c 2d35 3336 2e34 3922 2f3e 41.23,-536.49\"/>\n+000044f0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n+00004500: 2362 6662 6662 6622 2073 7472 6f6b 653d #bfbfbf\" stroke=\n+00004510: 2223 6266 6266 6266 2220 706f 696e 7473 \"#bfbfbf\" points\n+00004520: 3d22 3231 3431 2e37 372c 2d35 3339 2e39 =\"2141.77,-539.9\n+00004530: 3620 3231 3531 2e35 322c 2d35 3335 2e38 6 2151.52,-535.8\n+00004540: 3120 3231 3431 2e33 312c 2d35 3332 2e39 1 2141.31,-532.9\n+00004550: 3720 3231 3431 2e37 372c 2d35 3339 2e39 7 2141.77,-539.9\n+00004560: 3622 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6\"/>.</g>.<!-- m\n+00004570: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00004580: 735f 646f 6d64 6563 2623 3435 3b26 6774 s_domdec->\n+00004590: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+000045a0: 6163 735f 6d64 6c69 6220 2d2d 3e0a 3c67 acs_mdlib -->.<g\n+000045b0: 2069 643d 2265 6467 6532 3222 2063 6c61 id=\"edge22\" cla\n+000045c0: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n+000045d0: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n+000045e0: 6d61 6373 5f64 6f6d 6465 6326 2334 353b macs_domdec-\n+000045f0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00004600: 726f 6d61 6373 5f6d 646c 6962 3c2f 7469 romacs_mdlib</ti\n+00004610: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+00004620: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+00004630: 6266 6266 6266 2220 643d 224d 3138 3235 bfbfbf\" d=\"M1825\n+00004640: 2e39 322c 2d39 3637 2e36 3843 3137 3337 .92,-967.68C1737\n+00004650: 2e30 352c 2d39 3537 2e31 3420 3134 3939 .05,-957.14 1499\n+00004660: 2e33 392c 2d39 3237 2e35 3720 3134 3037 .39,-927.57 1407\n+00004670: 2e36 392c 2d39 3135 2e36 3722 2f3e 0a3c .69,-915.67\"/>.<\n+00004680: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+00004690: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+000046a0: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+000046b0: 3134 3037 2e38 372c 2d39 3132 2e31 3720 1407.87,-912.17 \n+000046c0: 3133 3937 2e35 2c2d 3931 342e 3334 2031 1397.5,-914.34 1\n+000046d0: 3430 362e 3936 2c2d 3931 392e 3131 2031 406.96,-919.11 1\n+000046e0: 3430 372e 3837 2c2d 3931 322e 3137 222f 407.87,-912.17\"/\n+000046f0: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+00004700: 6c65 5f73 7263 5f67 726f 6d61 6373 5f64 le_src_gromacs_d\n+00004710: 6f6d 6465 6326 2334 353b 2667 743b 6d6f omdec->mo\n+00004720: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00004730: 5f67 6d78 6c69 6220 2d2d 3e0a 3c67 2069 _gmxlib -->.<g i\n+00004740: 643d 2265 6467 6532 3522 2063 6c61 7373 d=\"edge25\" class\n+00004750: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+00004760: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00004770: 6373 5f64 6f6d 6465 6326 2334 353b 2667 cs_domdec-&g\n+00004780: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00004790: 6d61 6373 5f67 6d78 6c69 623c 2f74 6974 macs_gmxlib</tit\n+000047a0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+000047b0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n+000047c0: 6662 6662 6622 2064 3d22 4d31 3834 382e fbfbf\" d=\"M1848.\n+000047d0: 3439 2c2d 3935 392e 3534 4331 3832 342e 49,-959.54C1824.\n+000047e0: 3633 2c2d 3933 342e 3937 2031 3736 372e 63,-934.97 1767.\n+000047f0: 3636 2c2d 3837 372e 3339 2031 3731 362c 66,-877.39 1716,\n+00004800: 2d38 3333 2e33 3120 3137 3033 2e31 322c -833.31 1703.12,\n+00004810: 2d38 3232 2e33 3220 3136 3838 2e30 352c -822.32 1688.05,\n+00004820: 2d38 3130 2e38 3520 3136 3735 2e37 372c -810.85 1675.77,\n+00004830: 2d38 3031 2e38 3422 2f3e 0a3c 706f 6c79 -801.84\"/>.<poly\n+00004840: 676f 6e20 6669 6c6c 3d22 2362 6662 6662 gon fill=\"#bfbfb\n+00004850: 6622 2073 7472 6f6b 653d 2223 6266 6266 f\" stroke=\"#bfbf\n+00004860: 6266 2220 706f 696e 7473 3d22 3136 3737 bf\" points=\"1677\n+00004870: 2e35 342c 2d37 3938 2e37 3920 3136 3637 .54,-798.79 1667\n+00004880: 2e33 392c 2d37 3935 2e37 3420 3136 3733 .39,-795.74 1673\n+00004890: 2e34 322c 2d38 3034 2e34 3620 3136 3737 .42,-804.46 1677\n+000048a0: 2e35 342c 2d37 3938 2e37 3922 2f3e 0a3c .54,-798.79\"/>.<\n+000048b0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+000048c0: 7372 635f 6772 6f6d 6163 735f 646f 6d64 src_gromacs_domd\n+000048d0: 6563 2623 3435 3b26 6774 3b6d 6f64 756c ec->modul\n+000048e0: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n+000048f0: 6c65 696f 202d 2d3e 0a3c 6720 6964 3d22 leio -->.<g id=\"\n+00004900: 6564 6765 3332 2220 636c 6173 733d 2265 edge32\" class=\"e\n+00004910: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+00004920: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00004930: 646f 6d64 6563 2623 3435 3b26 6774 3b6d domdec->m\n+00004940: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00004950: 735f 6669 6c65 696f 3c2f 7469 746c 653e s_fileio\n+00004960: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ....\n+00004ac0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..m\n+00004b30: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00004b40: 735f 646f 6d64 6563 2623 3435 3b26 6774 s_domdec->\n+00004b50: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00004b60: 6163 735f 6d64 7275 6e75 7469 6c69 7479 acs_mdrunutility\n+00004b70: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ...\n+00004d70: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...mod\n+00004de0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00004df0: 646f 6d64 6563 2623 3435 3b26 6774 3b6d domdec->m\n+00004e00: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00004e10: 735f 6e62 6e78 6d3c 2f74 6974 6c65 3e0a s_nbnxm.\n+00004e20: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....modu\n+00004f70: 6c65 5f73 7263 5f67 726f 6d61 6373 5f68 le_src_gromacs_h\n+00004f80: 6172 6477 6172 653c 2f74 6974 6c65 3e0a ardware.\n+00004f90: 3c65 6c6c 6970 7365 2066 696c 6c3d 2223 .hard\n+00005040: 7761 7265 3c2f 7465 7874 3e0a 3c2f 673e ware.\n+00005050: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...modu\n+000050c0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f64 le_src_gromacs_d\n+000050d0: 6f6d 6465 6326 2334 353b 2667 743b 6d6f omdec->mo\n+000050e0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000050f0: 5f68 6172 6477 6172 653c 2f74 6974 6c65 _hardware</title\n+00005100: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00005110: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n+00005120: 6662 6622 2064 3d22 4d31 3839 362e 3339 fbf\" d=\"M1896.39\n+00005130: 2c2d 3937 322e 3039 4332 3031 322e 3538 ,-972.09C2012.58\n+00005140: 2c2d 3937 332e 3520 3233 3733 2e30 392c ,-973.5 2373.09,\n+00005150: 2d39 3733 2e35 3820 3234 3736 2c2d 3932 -973.58 2476,-92\n+00005160: 332e 3035 2032 3539 332e 3236 2c2d 3836 3.05 2593.26,-86\n+00005170: 352e 3438 2032 3632 392c 2d36 3031 2e38 5.48 2629,-601.8\n+00005180: 3220 3236 3239 2c2d 3539 362e 3237 2032 2 2629,-596.27 2\n+00005190: 3632 392c 2d35 3936 2e32 3720 3236 3239 629,-596.27 2629\n+000051a0: 2c2d 3539 362e 3237 2032 3632 392c 2d31 ,-596.27 2629,-1\n+000051b0: 3534 2e31 3820 3236 3239 2c2d 3831 2e38 54.18 2629,-81.8\n+000051c0: 2032 3533 332e 3133 2c2d 3530 2e33 3320 2533.13,-50.33 \n+000051d0: 3234 3734 2e31 342c 2d33 372e 3831 222f 2474.14,-37.81\"/\n+000051e0: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n+000051f0: 2223 6266 6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" stroke\n+00005200: 3d22 2362 6662 6662 6622 2070 6f69 6e74 =\"#bfbfbf\" point\n+00005210: 733d 2232 3437 342e 3739 2c2d 3334 2e33 s=\"2474.79,-34.3\n+00005220: 3820 3234 3634 2e33 2c2d 3335 2e38 3320 8 2464.3,-35.83 \n+00005230: 3234 3733 2e34 312c 2d34 312e 3234 2032 2473.41,-41.24 2\n+00005240: 3437 342e 3739 2c2d 3334 2e33 3822 2f3e 474.79,-34.38\"/>\n+00005250: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+00005260: 655f 7372 635f 6772 6f6d 6163 735f 646f e_src_gromacs_do\n+00005270: 6d64 6563 2623 3435 3b26 6774 3b6d 6f64 mdec->mod\n+00005280: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00005290: 6d64 7479 7065 7320 2d2d 3e0a 3c67 2069 mdtypes -->.<g i\n+000052a0: 643d 2265 6467 6532 3322 2063 6c61 7373 d=\"edge23\" class\n+000052b0: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+000052c0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000052d0: 6373 5f64 6f6d 6465 6326 2334 353b 2667 cs_domdec-&g\n+000052e0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+000052f0: 6d61 6373 5f6d 6474 7970 6573 3c2f 7469 macs_mdtypes</ti\n+00005300: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+00005310: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+00005320: 6266 6266 6266 2220 643d 224d 3138 3338 bfbfbf\" d=\"M1838\n+00005330: 2e30 362c 2d39 3833 2e32 3343 3138 3130 .06,-983.23C1810\n+00005340: 2e32 312c 2d39 3934 2e30 3120 3137 3632 .21,-994.01 1762\n+00005350: 2e31 332c 2d31 3031 312e 3336 2031 3732 .13,-1011.36 172\n+00005360: 382e 3437 2c2d 3130 3232 2e38 3122 2f3e 8.47,-1022.81\"/>\n+00005370: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n+00005380: 2362 6662 6662 6622 2073 7472 6f6b 653d #bfbfbf\" stroke=\n+00005390: 2223 6266 6266 6266 2220 706f 696e 7473 \"#bfbfbf\" points\n+000053a0: 3d22 3137 3237 2e33 322c 2d31 3031 392e =\"1727.32,-1019.\n+000053b0: 3531 2031 3731 382e 3936 2c2d 3130 3236 51 1718.96,-1026\n+000053c0: 2e30 3220 3137 3239 2e35 362c 2d31 3032 .02 1729.56,-102\n+000053d0: 362e 3134 2031 3732 372e 3332 2c2d 3130 6.14 1727.32,-10\n+000053e0: 3139 2e35 3122 2f3e 0a3c 2f67 3e0a 3c21 19.51\"/>.</g>.<!\n+000053f0: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+00005400: 6f6d 6163 735f 696d 6420 2d2d 3e0a 3c67 omacs_imd -->.<g\n+00005410: 2069 643d 226e 6f64 6533 3922 2063 6c61 id=\"node39\" cla\n+00005420: 7373 3d22 6e6f 6465 223e 0a3c 7469 746c ss=\"node\">.<titl\n+00005430: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n+00005440: 6d61 6373 5f69 6d64 3c2f 7469 746c 653e macs_imd\n+00005450: 0a3c 6720 6964 3d22 615f 6e6f 6465 3339 ...imd\n+00005560: 0a3c 2f61 3e0a 3c2f 673e 0a3c 2f67 3e0a ....\n+00005570: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .\n+000057a0: 3c67 2069 643d 2265 6467 6532 3922 2063 .module_src_g\n+000057d0: 726f 6d61 6373 5f64 6f6d 6465 6326 2334 romacs_domdec\n+000057e0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+000057f0: 5f67 726f 6d61 6373 5f6d 6472 756e 3c2f _gromacs_mdrun......modu\n+00005a20: 6c65 5f73 7263 5f67 726f 6d61 6373 5f64 le_src_gromacs_d\n+00005a30: 6f6d 6465 6326 2334 353b 2667 743b 6d6f omdec->mo\n+00005a40: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00005a50: 5f6c 6973 7465 645f 666f 7263 6573 3c2f _listed_forces</\n+00005a60: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00005a70: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" 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- module_src_gro\n+00005c50: 6d61 6373 5f64 6f6d 6465 6326 2334 353b macs_domdec-\n+00005c60: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00005c70: 726f 6d61 6373 5f65 7761 6c64 202d 2d3e romacs_ewald -->\n+00005c80: 0a3c 6720 6964 3d22 6564 6765 3234 2220 .<g id=\"edge24\" \n+00005c90: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+00005ca0: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+00005cb0: 6772 6f6d 6163 735f 646f 6d64 6563 2623 gromacs_domdec&#\n+00005cc0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00005cd0: 635f 6772 6f6d 6163 735f 6577 616c 643c c_gromacs_ewald<\n+00005ce0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00005cf0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00005d00: 3d22 7265 6422 2064 3d22 4d31 3839 362e =\"red\" d=\"M1896.\n+00005d10: 3234 2c2d 3937 312e 3235 4332 3030 352e 24,-971.25C2005.\n+00005d20: 3936 2c2d 3937 302e 3120 3233 3332 2e31 96,-970.1 2332.1\n+00005d30: 362c 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3936 ed\" points=\"2396\n+00005e20: 2e31 372c 2d31 3733 2e38 3520 3233 3837 .17,-173.85 2387\n+00005e30: 2e30 312c 2d31 3638 2e35 3320 3233 3930 .01,-168.53 2390\n+00005e40: 2e38 352c 2d31 3738 2e34 2032 3339 362e .85,-178.4 2396.\n+00005e50: 3137 2c2d 3137 332e 3835 222f 3e0a 3c2f 17,-173.85\"/>.</\n+00005e60: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+00005e70: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n+00005e80: 6326 2334 353b 2667 743b 6d6f 6475 6c65 c->module\n+00005e90: 5f73 7263 5f67 726f 6d61 6373 5f67 7075 _src_gromacs_gpu\n+00005ea0: 5f75 7469 6c73 202d 2d3e 0a3c 6720 6964 _utils -->.<g id\n+00005eb0: 3d22 6564 6765 3237 2220 636c 6173 733d =\"edge27\" class=\n+00005ec0: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+00005ed0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00005ee0: 735f 646f 6d64 6563 2623 3435 3b26 6774 s_domdec->\n+00005ef0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00005f00: 6163 735f 6770 755f 7574 696c 733c 2f74 acs_gpu_utils</t\n+00005f10: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00005f20: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00005f30: 2362 6662 6662 6622 2064 3d22 4d31 3838 #bfbfbf\" d=\"M188\n+00005f40: 342e 3735 2c2d 3936 322e 3743 3139 3131 4.75,-962.7C1911\n+00005f50: 2e36 382c 2d39 3533 2e31 3120 3139 3535 .68,-953.11 1955\n+00005f60: 2e39 382c 2d39 3337 2e32 3220 3139 3934 .98,-937.22 1994\n+00005f70: 2c2d 3932 332e 3035 2032 3032 352e 3233 ,-923.05 2025.23\n+00005f80: 2c2d 3931 312e 3432 2032 3033 322e 3137 ,-911.42 2032.17\n+00005f90: 2c2d 3930 362e 3036 2032 3036 342c 2d38 ,-906.06 2064,-8\n+00005fa0: 3936 2e31 3820 3231 3239 2e34 382c 2d38 96.18 2129.48,-8\n+00005fb0: 3735 2e38 3520 3231 3636 2e31 312c 2d39 75.85 2166.11,-9\n+00005fc0: 3039 2e32 3420 3232 3134 2c2d 3836 302e 09.24 2214,-860.\n+00005fd0: 3138 2032 3330 312e 3534 2c2d 3737 302e 18 2301.54,-770.\n+00005fe0: 3531 2032 3331 362e 382c 2d36 3933 2e30 51 2316.8,-693.0\n+00005ff0: 3220 3232 3539 2c2d 3538 312e 3833 2032 2 2259,-581.83 2\n+00006000: 3235 312e 332c 2d35 3637 2e30 3220 3232 251.3,-567.02 22\n+00006010: 3336 2e37 372c 2d35 3535 2e38 2032 3232 36.77,-555.8 222\n+00006020: 332e 3033 2c2d 3534 372e 3922 2f3e 0a3c 3.03,-547.9\"/>.<\n+00006030: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+00006040: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+00006050: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+00006060: 3232 3234 2e36 352c 2d35 3434 2e38 2032 2224.65,-544.8 2\n+00006070: 3231 342e 3138 2c2d 3534 332e 3139 2032 214.18,-543.19 2\n+00006080: 3232 312e 3336 2c2d 3535 302e 3938 2032 221.36,-550.98 2\n+00006090: 3232 342e 3635 2c2d 3534 342e 3822 2f3e 224.65,-544.8\"/>\n+000060a0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+000060b0: 655f 7372 635f 6772 6f6d 6163 735f 7469 e_src_gromacs_ti\n+000060c0: 6d69 6e67 202d 2d3e 0a3c 6720 6964 3d22 ming -->.<g id=\"\n+000060d0: 6e6f 6465 3622 2063 6c61 7373 3d22 6e6f node6\" class=\"no\n+000060e0: 6465 223e 0a3c 7469 746c 653e 6d6f 6475 de\">.<title>modu\n+000060f0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+00006100: 696d 696e 673c 2f74 6974 6c65 3e0a 3c65 iming..t\n+000061c0: 696d 696e 673c 2f74 6578 743e 0a3c 2f67 iming....modu\n+00006240: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+00006250: 696d 696e 6726 2334 353b 2667 743b 6d6f iming->mo\n+00006260: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00006270: 5f6d 6474 7970 6573 3c2f 7469 746c 653e _mdtypes\n+00006280: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_src_grom\n+000063c0: 6163 735f 7374 6174 6973 7469 6373 3c2f acs_statistics..statistics....module_src_gro\n+00006510: 6d61 6373 5f6d 646c 6962 2623 3435 3b26 macs_mdlib-&\n+00006520: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00006530: 6f6d 6163 735f 6d64 7370 616e 3c2f 7469 omacs_mdspan..<\n+00006670: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n+00006680: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n+00006690: 706f 696e 7473 3d22 3431 342e 3036 2c2d points=\"414.06,-\n+000066a0: 3137 392e 3232 2034 3134 2e31 382c 2d31 179.22 414.18,-1\n+000066b0: 3638 2e36 3320 3430 372e 3438 2c2d 3137 68.63 407.48,-17\n+000066c0: 362e 3833 2034 3134 2e30 362c 2d31 3739 6.83 414.06,-179\n+000066d0: 2e32 3222 2f3e 0a3c 2f67 3e0a 3c21 2d2d .22\"/>...\n+00006720: 3c67 2069 643d 2265 6467 6534 3322 2063 .module_src_g\n+00006750: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n+00006760: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00006770: 6772 6f6d 6163 735f 646f 6d64 6563 3c2f gromacs_domdec.....<\n+000068a0: 6720 6964 3d22 6564 6765 3337 2220 636c g id=\"edge37\" cl\n+000068b0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.module_src_gr\n+000068d0: 6f6d 6163 735f 6d64 6c69 6226 2334 353b omacs_mdlib-\n+000068e0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 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6c65 3e0a 3c65 6c6c 6970 7365 2066 696c le>.<ellipse fil\n+00006c70: 6c3d 2223 6266 6266 6266 2220 7374 726f l=\"#bfbfbf\" stro\n+00006c80: 6b65 3d22 626c 6163 6b22 2063 783d 2232 ke=\"black\" cx=\"2\n+00006c90: 3937 2220 6379 3d22 2d35 3935 2e32 3722 97\" cy=\"-595.27\"\n+00006ca0: 2072 783d 2234 312e 3032 2220 7279 3d22 rx=\"41.02\" ry=\"\n+00006cb0: 3133 2e33 3722 2f3e 0a3c 7465 7874 2074 13.37\"/>.<text t\n+00006cc0: 6578 742d 616e 6368 6f72 3d22 6d69 6464 ext-anchor=\"midd\n+00006cd0: 6c65 2220 783d 2232 3937 2220 793d 222d le\" x=\"297\" y=\"-\n+00006ce0: 3539 322e 3737 2220 666f 6e74 2d66 616d 592.77\" font-fam\n+00006cf0: 696c 793d 2246 7265 6553 616e 7322 2066 ily=\"FreeSans\" f\n+00006d00: 6f6e 742d 7369 7a65 3d22 3130 2e30 3022 ont-size=\"10.00\"\n+00006d10: 3e74 7261 6a65 6374 6f72 793c 2f74 6578 >trajectory</tex\n+00006d20: 743e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 t>.</g>.<!-- mod\n+00006d30: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00006d40: 6d64 6c69 6226 2334 353b 2667 743b 6d6f mdlib->mo\n+00006d50: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00006d60: 5f74 7261 6a65 6374 6f72 7920 2d2d 3e0a _trajectory -->.\n+00006d70: 3c67 2069 643d 2265 6467 6533 3522 2063 <g id=\"edge35\" c\n+00006d80: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n+00006d90: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+00006da0: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n+00006db0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00006dc0: 6772 6f6d 6163 735f 7472 616a 6563 746f gromacs_trajecto\n+00006dd0: 7279 3c2f 7469 746c 653e 0a3c 7061 7468 ry......mod\n+00007130: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00007140: 7461 626c 6573 3c2f 7469 746c 653e 0a3c tables.<\n+00007150: 6720 6964 3d22 615f 6e6f 6465 3134 223e g id=\"a_node14\">\n+00007160: 3c61 2078 6c69 6e6b 3a68 7265 663d 2267 .\n+000071b0: 3c65 6c6c 6970 7365 2066 696c 6c3d 2223 .tab\n+00007260: 6c65 733c 2f74 6578 743e 0a3c 2f61 3e0a les..\n+00007270: 3c2f 673e 0a3c 2f67 3e0a 3c21 2d2d 206d ....module_src_gro\n+000072f0: 6d61 6373 5f6d 646c 6962 2623 3435 3b26 macs_mdlib-&\n+00007300: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00007310: 6f6d 6163 735f 7461 626c 6573 3c2f 7469 omacs_tables......modul\n+000074d0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+000074e0: 6c69 6226 2334 353b 2667 743b 6d6f 6475 lib->modu\n+000074f0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f72 le_src_gromacs_r\n+00007500: 616e 646f 6d3c 2f74 6974 6c65 3e0a 3c70 andom......module_src_gro\n+000076e0: 6d61 6373 5f6d 646c 6962 2623 3435 3b26 macs_mdlib-&\n+000076f0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00007700: 6f6d 6163 735f 6e62 6e78 6d3c 2f74 6974 omacs_nbnxm......mod\n+00007880: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00007890: 6d64 6c69 6226 2334 353b 2667 743b 6d6f mdlib->mo\n+000078a0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000078b0: 5f68 6172 6477 6172 653c 2f74 6974 6c65 _hardware</title\n+000078c0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+000078d0: 6e65 2220 7374 726f 6b65 3d22 7265 6422 ne\" stroke=\"red\"\n+000078e0: 2064 3d22 4d31 3334 382e 3939 2c2d 3930 d=\"M1348.99,-90\n+000078f0: 302e 3837 4331 3330 332e 3939 2c2d 3838 0.87C1303.99,-88\n+00007900: 352e 3337 2031 3139 372e 3931 2c2d 3835 5.37 1197.91,-85\n+00007910: 302e 3533 2031 3130 362c 2d38 3333 2e33 0.53 1106,-833.3\n+00007920: 3120 3933 372e 3532 2c2d 3830 312e 3735 1 937.52,-801.75\n+00007930: 2038 3834 2e30 392c 2d38 3533 2e30 3720 884.09,-853.07 \n+00007940: 3732 322c 2d37 3937 2e33 3120 3730 312e 722,-797.31 701.\n+00007950: 3035 2c2d 3739 302e 3120 3639 382e 372c 05,-790.1 698.7,\n+00007960: 2d37 3832 2e33 3320 3638 302c 2d37 3730 -782.33 680,-770\n+00007970: 2e34 3420 3635 342e 3731 2c2d 3735 342e .44 654.71,-754.\n+00007980: 3337 2036 3337 2e36 372c 2d37 3630 2e35 37 637.67,-760.5\n+00007990: 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7472 n fill=\"red\" str\n+00007a80: 6f6b 653d 2272 6564 2220 706f 696e 7473 oke=\"red\" points\n+00007a90: 3d22 3233 3739 2e36 2c2d 3334 2e35 3920 =\"2379.6,-34.59 \n+00007aa0: 3233 3839 2e35 352c 2d33 302e 3935 2032 2389.55,-30.95 2\n+00007ab0: 3337 392e 352c 2d32 372e 3539 2032 3337 379.5,-27.59 237\n+00007ac0: 392e 362c 2d33 342e 3539 222f 3e0a 3c2f 9.6,-34.59\"/>.</\n+00007ad0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+00007ae0: 7263 5f67 726f 6d61 6373 5f6d 646c 6962 rc_gromacs_mdlib\n+00007af0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00007b00: 7372 635f 6772 6f6d 6163 735f 636f 6d6d src_gromacs_comm\n+00007b10: 616e 646c 696e 6520 2d2d 3e0a 3c67 2069 andline -->.<g i\n+00007b20: 643d 2265 6467 6534 3222 2063 6c61 7373 d=\"edge42\" class\n+00007b30: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+00007b40: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00007b50: 6373 5f6d 646c 6962 2623 3435 3b26 6774 cs_mdlib->\n+00007b60: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00007b70: 6163 735f 636f 6d6d 616e 646c 696e 653c acs_commandline<\n+00007b80: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00007b90: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00007ba0: 3d22 626c 6163 6b22 2073 7472 6f6b 652d =\"black\" stroke-\n+00007bb0: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+00007bc0: 643d 224d 3133 3635 2e34 322c 2d38 3936 d=\"M1365.42,-896\n+00007bd0: 2e33 4331 3335 382e 3631 2c2d 3838 312e .3C1358.61,-881.\n+00007be0: 3334 2031 3334 362e 3637 2c2d 3835 352e 34 1346.67,-855.\n+00007bf0: 3337 2031 3333 362c 2d38 3333 2e33 3120 37 1336,-833.31 \n+00007c00: 3133 3230 2e38 322c 2d38 3031 2e39 3320 1320.82,-801.93 \n+00007c10: 3133 3032 2e35 362c 2d37 3635 2e39 3520 1302.56,-765.95 \n+00007c20: 3132 3931 2e31 312c 2d37 3433 2e36 222f 1291.11,-743.6\"/\n+00007c30: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n+00007c40: 2262 6c61 636b 2220 7374 726f 6b65 3d22 \"black\" stroke=\"\n+00007c50: 626c 6163 6b22 2070 6f69 6e74 733d 2231 black\" points=\"1\n+00007c60: 3239 342e 3139 2c2d 3734 312e 3933 2031 294.19,-741.93 1\n+00007c70: 3238 362e 3531 2c2d 3733 342e 3633 2031 286.51,-734.63 1\n+00007c80: 3238 372e 3936 2c2d 3734 352e 3132 2031 287.96,-745.12 1\n+00007c90: 3239 342e 3139 2c2d 3734 312e 3933 222f 294.19,-741.93\"/\n+00007ca0: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+00007cb0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00007cc0: 646c 6962 2623 3435 3b26 6774 3b6d 6f64 dlib->mod\n+00007cd0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00007ce0: 6d64 7479 7065 7320 2d2d 3e0a 3c67 2069 mdtypes -->.<g i\n+00007cf0: 643d 2265 6467 6533 3822 2063 6c61 7373 d=\"edge38\" class\n+00007d00: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+00007d10: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00007d20: 6373 5f6d 646c 6962 2623 3435 3b26 6774 cs_mdlib->\n+00007d30: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00007d40: 6163 735f 6d64 7479 7065 733c 2f74 6974 acs_mdtypes</tit\n+00007d50: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00007d60: 6e6f 6e65 2220 7374 726f 6b65 3d22 7265 none\" stroke=\"re\n+00007d70: 6422 2064 3d22 4d31 3339 302e 3034 2c2d d\" d=\"M1390.04,-\n+00007d80: 3931 392e 3735 4331 3431 372e 3333 2c2d 919.75C1417.33,-\n+00007d90: 3933 352e 3331 2031 3436 382e 3139 2c2d 935.31 1468.19,-\n+00007da0: 3936 372e 3039 2031 3531 352c 2d39 3835 967.09 1515,-985\n+00007db0: 2e39 3220 3135 3539 2e38 362c 2d31 3030 .92 1559.86,-100\n+00007dc0: 332e 3936 2031 3631 332e 3534 2c2d 3130 3.96 1613.54,-10\n+00007dd0: 3137 2e31 3520 3136 3439 2e38 342c 2d31 17.15 1649.84,-1\n+00007de0: 3032 352e 3137 222f 3e0a 3c70 6f6c 7967 025.17\"/>.<polyg\n+00007df0: 6f6e 2066 696c 6c3d 2272 6564 2220 7374 on fill=\"red\" st\n+00007e00: 726f 6b65 3d22 7265 6422 2070 6f69 6e74 roke=\"red\" point\n+00007e10: 733d 2231 3634 392e 3534 2c2d 3130 3238 s=\"1649.54,-1028\n+00007e20: 2e36 3920 3136 3630 2e30 362c 2d31 3032 .69 1660.06,-102\n+00007e30: 372e 3339 2031 3635 312e 3033 2c2d 3130 7.39 1651.03,-10\n+00007e40: 3231 2e38 3520 3136 3439 2e35 342c 2d31 21.85 1649.54,-1\n+00007e50: 3032 382e 3639 222f 3e0a 3c2f 673e 0a3c 028.69\"/>.</g>.<\n+00007e60: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00007e70: 726f 6d61 6373 5f65 7373 656e 7469 616c romacs_essential\n+00007e80: 6479 6e61 6d69 6373 202d 2d3e 0a3c 6720 dynamics -->.<g \n+00007e90: 6964 3d22 6e6f 6465 3337 2220 636c 6173 id=\"node37\" clas\n+00007ea0: 733d 226e 6f64 6522 3e0a 3c74 6974 6c65 s=\"node\">.<title\n+00007eb0: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n+00007ec0: 6163 735f 6573 7365 6e74 6961 6c64 796e acs_essentialdyn\n+00007ed0: 616d 6963 733c 2f74 6974 6c65 3e0a 3c65 amics..ess\n+00007f90: 656e 7469 616c 6479 6e61 6d69 6373 3c2f entialdynamics....mo\n+00008020: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00008030: 5f6d 646c 6962 2623 3435 3b26 6774 3b6d _mdlib->m\n+00008040: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00008050: 735f 6573 7365 6e74 6961 6c64 796e 616d s_essentialdynam\n+00008060: 6963 733c 2f74 6974 6c65 3e0a 3c70 6174 ics.....<\n+00008200: 6720 6964 3d22 6564 6765 3532 2220 636c g id=\"edge52\" cl\n+00008210: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.module_src_gr\n+00008230: 6f6d 6163 735f 6d64 6c69 6226 2334 353b omacs_mdlib-\n+00008240: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00008250: 726f 6d61 6373 5f69 6d64 3c2f 7469 746c romacs_imd.\n+000083e0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .\n+00008450: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ..\n+000084a0: 0a3c 6720 6964 3d22 6564 6765 3436 2220 ..module_src_\n+000084d0: 6772 6f6d 6163 735f 6d64 6c69 6226 2334 gromacs_mdlib\n+000084e0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+000084f0: 5f67 726f 6d61 6373 5f6c 6973 7465 645f _gromacs_listed_\n+00008500: 666f 7263 6573 3c2f 7469 746c 653e 0a3c forces.<\n+00008510: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00008520: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+00008530: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+00008540: 6179 3d22 352c 3222 2064 3d22 4d31 3339 ay=\"5,2\" d=\"M139\n+00008550: 372e 3733 2c2d 3930 342e 3835 4331 3438 7.73,-904.85C148\n+00008560: 382e 3532 2c2d 3839 322e 3533 2031 3738 8.52,-892.53 178\n+00008570: 322e 3339 2c2d 3835 312e 3136 2031 3836 2.39,-851.16 186\n+00008580: 302c 2d37 3937 2e33 3120 3138 3936 2e36 0,-797.31 1896.6\n+00008590: 362c 2d37 3731 2e38 3820 3139 3231 2e33 6,-771.88 1921.3\n+000085a0: 332c 2d37 3439 2e30 3920 3139 3035 2c2d 3,-749.09 1905,-\n+000085b0: 3730 372e 3537 2031 3838 332e 3033 2c2d 707.57 1883.03,-\n+000085c0: 3635 312e 3731 2031 3833 342e 3937 2c2d 651.71 1834.97,-\n+000085d0: 3636 342e 3536 2031 3831 332c 2d36 3038 664.56 1813,-608\n+000085e0: 2e37 2031 3738 382e 3138 2c2d 3534 352e .7 1788.18,-545.\n+000085f0: 3538 2031 3738 382e 3932 2c2d 3531 392e 58 1788.92,-519.\n+00008600: 3520 3138 3133 2c2d 3435 362e 3039 2031 5 1813,-456.09 1\n+00008610: 3831 372e 3433 2c2d 3434 342e 3433 2031 817.43,-444.43 1\n+00008620: 3832 362e 312c 2d34 3333 2e37 3820 3138 826.1,-433.78 18\n+00008630: 3335 2e32 332c 2d34 3235 2e34 3522 2f3e 35.23,-425.45\"/>\n+00008640: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....mo\n+00008720: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00008730: 5f6d 646c 6962 2623 3435 3b26 6774 3b6d _mdlib->m\n+00008740: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00008750: 735f 6577 616c 643c 2f74 6974 6c65 3e0a s_ewald.\n+00008760: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n+00008930: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....mo\n+000089a0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000089b0: 5f6d 646c 6962 2623 3435 3b26 6774 3b6d _mdlib->m\n+000089c0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000089d0: 735f 636f 6d70 6174 3c2f 7469 746c 653e s_compat\n+000089e0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .....\n+00008ba0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+00008bb0: 7263 5f67 726f 6d61 6373 5f6d 646c 6962 rc_gromacs_mdlib\n+00008bc0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00008bd0: 7372 635f 6772 6f6d 6163 735f 6770 755f src_gromacs_gpu_\n+00008be0: 7574 696c 733c 2f74 6974 6c65 3e0a 3c70 utils...<\n+00008d70: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.\n+00008f60: 0a3c 6720 6964 3d22 6564 6765 3531 2220 ..module_src_\n+00008f90: 6772 6f6d 6163 735f 6d64 6c69 6226 2334 gromacs_mdlib\n+00008fa0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00008fb0: 5f67 726f 6d61 6373 5f61 7070 6c69 6564 _gromacs_applied\n+00008fc0: 5f66 6f72 6365 735f 6177 683c 2f74 6974 _forces_awh......mo\n+00009130: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00009140: 5f6d 646c 6962 2623 3435 3b26 6774 3b6d _mdlib->m\n+00009150: 6f64 756c 655f 7372 635f 7465 7374 7574 odule_src_testut\n+00009160: 696c 733c 2f74 6974 6c65 3e0a 3c70 6174 ils..<\n+00009200: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n+00009210: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n+00009220: 706f 696e 7473 3d22 3236 3734 2e30 362c points=\"2674.06,\n+00009230: 2d38 3539 2e31 3720 3236 3833 2e32 392c -859.17 2683.29,\n+00009240: 2d38 3533 2e39 3820 3236 3732 2e38 342c -853.98 2672.84,\n+00009250: 2d38 3532 2e32 3720 3236 3734 2e30 362c -852.27 2674.06,\n+00009260: 2d38 3539 2e31 3722 2f3e 0a3c 2f67 3e0a -859.17\"/>..\n+00009270: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .\n+000092d0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+000092e0: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n+000092f0: 6226 2334 353b 2667 743b 6d6f 6475 6c65 b->module\n+00009300: 5f73 7263 5f67 726f 6d61 6373 5f6d 646c _src_gromacs_mdl\n+00009310: 6962 3c2f 7469 746c 653e 0a3c 7061 7468 ib...\n+00009410: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module\n+00009480: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+00009490: 6c69 6226 2334 353b 2667 743b 6d6f 6475 lib->modu\n+000094a0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+000094b0: 6162 6c65 733c 2f74 6974 6c65 3e0a 3c70 ables......modu\n+00009670: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+00009680: 6d78 6c69 6226 2334 353b 2667 743b 6d6f mxlib->mo\n+00009690: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000096a0: 5f63 6f6d 6d61 6e64 6c69 6e65 3c2f 7469 _commandline</ti\n+000096b0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+000096c0: 226e 6f6e 6522 2073 7472 6f6b 653d 2262 \"none\" stroke=\"b\n+000096d0: 6c61 636b 2220 7374 726f 6b65 2d64 6173 lack\" stroke-das\n+000096e0: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+000096f0: 4d31 3632 332e 3132 2c2d 3737 382e 3135 M1623.12,-778.15\n+00009700: 4331 3536 302e 3731 2c2d 3736 372e 3934 C1560.71,-767.94\n+00009710: 2031 3431 322e 3439 2c2d 3734 332e 3638 1412.49,-743.68\n+00009720: 2031 3333 322e 3832 2c2d 3733 302e 3635 1332.82,-730.65\n+00009730: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n+00009740: 6c3d 2262 6c61 636b 2220 7374 726f 6b65 l=\"black\" stroke\n+00009750: 3d22 626c 6163 6b22 2070 6f69 6e74 733d =\"black\" points=\n+00009760: 2231 3333 322e 3935 2c2d 3732 372e 3132 \"1332.95,-727.12\n+00009770: 2031 3332 322e 3532 2c2d 3732 382e 3936 1322.52,-728.96\n+00009780: 2031 3333 312e 3832 2c2d 3733 342e 3033 1331.82,-734.03\n+00009790: 2031 3333 322e 3935 2c2d 3732 372e 3132 1332.95,-727.12\n+000097a0: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n+000097b0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000097c0: 5f67 6d78 6c69 6226 2334 353b 2667 743b _gmxlib->\n+000097d0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000097e0: 6373 5f6d 6474 7970 6573 202d 2d3e 0a3c cs_mdtypes -->.<\n+000097f0: 6720 6964 3d22 6564 6765 3535 2220 636c g id=\"edge55\" cl\n+00009800: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+00009810: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+00009820: 6f6d 6163 735f 676d 786c 6962 2623 3435 omacs_gmxlib-\n+00009830: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00009840: 6772 6f6d 6163 735f 6d64 7479 7065 733c gromacs_mdtypes<\n+00009850: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00009860: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00009870: 3d22 2362 6662 6662 6622 2064 3d22 4d31 =\"#bfbfbf\" d=\"M1\n+00009880: 3635 392e 3731 2c2d 3739 372e 3039 4331 659.71,-797.09C1\n+00009890: 3636 352e 3238 2c2d 3830 362e 3538 2031 665.28,-806.58 1\n+000098a0: 3637 322e 3433 2c2d 3832 302e 3238 2031 672.43,-820.28 1\n+000098b0: 3637 362c 2d38 3333 2e33 3120 3136 3933 676,-833.31 1693\n+000098c0: 2e31 372c 2d38 3936 2e30 3320 3136 3933 .17,-896.03 1693\n+000098d0: 2e33 322c 2d39 3733 2e36 2031 3639 322e .32,-973.6 1692.\n+000098e0: 3131 2c2d 3130 3131 2e34 3322 2f3e 0a3c 11,-1011.43\"/>.<\n+000098f0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+00009900: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+00009910: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+00009920: 3136 3838 2e36 2c2d 3130 3131 2e37 3120 1688.6,-1011.71 \n+00009930: 3136 3931 2e37 312c 2d31 3032 312e 3834 1691.71,-1021.84\n+00009940: 2031 3639 352e 3539 2c2d 3130 3131 2e39 1695.59,-1011.9\n+00009950: 3820 3136 3838 2e36 2c2d 3130 3131 2e37 8 1688.6,-1011.7\n+00009960: 3122 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 1\"/>.</g>.<!-- m\n+00009970: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00009980: 735f 676d 786c 6962 2623 3435 3b26 6774 s_gmxlib->\n+00009990: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+000099a0: 6163 735f 6577 616c 6420 2d2d 3e0a 3c67 acs_ewald -->.<g\n+000099b0: 2069 643d 2265 6467 6535 3622 2063 6c61 id=\"edge56\" cla\n+000099c0: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n+000099d0: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n+000099e0: 6d61 6373 5f67 6d78 6c69 6226 2334 353b macs_gmxlib-\n+000099f0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00009a00: 726f 6d61 6373 5f65 7761 6c64 3c2f 7469 romacs_ewald</ti\n+00009a10: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+00009a20: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+00009a30: 3263 6363 3238 2220 7374 726f 6b65 2d64 2ccc28\" stroke-d\n+00009a40: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n+00009a50: 3d22 4d31 3638 332e 3733 2c2d 3738 312e =\"M1683.73,-781.\n+00009a60: 3936 4331 3739 392e 3338 2c2d 3737 382e 96C1799.38,-778.\n+00009a70: 3534 2032 3139 322e 3931 2c2d 3736 352e 54 2192.91,-765.\n+00009a80: 3136 2032 3234 302c 2d37 3334 2e34 3420 16 2240,-734.44 \n+00009a90: 3232 3936 2e35 372c 2d36 3937 2e35 3420 2296.57,-697.54 \n+00009aa0: 3233 3734 2e30 322c 2d35 3232 2e35 3520 2374.02,-522.55 \n+00009ab0: 3233 3632 2c2d 3435 362e 3039 2032 3334 2362,-456.09 234\n+00009ac0: 332e 3033 2c2d 3335 312e 3231 2032 3239 3.03,-351.21 229\n+00009ad0: 362e 3937 2c2d 3333 362e 3336 2032 3237 6.97,-336.36 227\n+00009ae0: 382c 2d32 3331 2e34 3820 3232 3735 2e38 8,-231.48 2275.8\n+00009af0: 372c 2d32 3139 2e37 3320 3232 3731 2e37 7,-219.73 2271.7\n+00009b00: 382c 2d32 3134 2e38 3120 3232 3738 2c2d 8,-214.81 2278,-\n+00009b10: 3230 342e 3631 2032 3239 312e 3838 2c2d 204.61 2291.88,-\n+00009b20: 3138 312e 3834 2032 3332 302e 3237 2c2d 181.84 2320.27,-\n+00009b30: 3136 392e 3332 2032 3334 332e 3838 2c2d 169.32 2343.88,-\n+00009b40: 3136 322e 3734 222f 3e0a 3c70 6f6c 7967 162.74\"/>.<polyg\n+00009b50: 6f6e 2066 696c 6c3d 2223 3263 6363 3238 on fill=\"#2ccc28\n+00009b60: 2220 7374 726f 6b65 3d22 2332 6363 6332 \" stroke=\"#2ccc2\n+00009b70: 3822 2070 6f69 6e74 733d 2232 3334 342e 8\" points=\"2344.\n+00009b80: 3831 2c2d 3136 362e 3132 2032 3335 332e 81,-166.12 2353.\n+00009b90: 3635 2c2d 3136 302e 3238 2032 3334 332e 65,-160.28 2343.\n+00009ba0: 312c 2d31 3539 2e33 3320 3233 3434 2e38 1,-159.33 2344.8\n+00009bb0: 312c 2d31 3636 2e31 3222 2f3e 0a3c 2f67 1,-166.12\"/>.</g\n+00009bc0: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n+00009bd0: 635f 6772 6f6d 6163 735f 6669 6c65 696f c_gromacs_fileio\n+00009be0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00009bf0: 7372 635f 6772 6f6d 6163 735f 6d6f 6475 src_gromacs_modu\n+00009c00: 6c61 7273 696d 756c 6174 6f72 202d 2d3e larsimulator -->\n+00009c10: 0a3c 6720 6964 3d22 6564 6765 3634 2220 .<g id=\"edge64\" \n+00009c20: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+00009c30: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+00009c40: 6772 6f6d 6163 735f 6669 6c65 696f 2623 gromacs_fileio&#\n+00009c50: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00009c60: 635f 6772 6f6d 6163 735f 6d6f 6475 6c61 c_gromacs_modula\n+00009c70: 7273 696d 756c 6174 6f72 3c2f 7469 746c rsimulator</titl\n+00009c80: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00009c90: 6f6e 6522 2073 7472 6f6b 653d 2272 6564 one\" stroke=\"red\n+00009ca0: 2220 643d 224d 3839 312e 3139 2c2d 3635 \" d=\"M891.19,-65\n+00009cb0: 342e 3643 3939 302e 332c 2d36 3435 2e35 4.6C990.3,-645.5\n+00009cc0: 3520 3133 3433 2e34 392c 2d36 3134 2e37 5 1343.49,-614.7\n+00009cd0: 3120 3134 3934 2e31 372c 2d36 3031 2e39 1 1494.17,-601.9\n+00009ce0: 3122 2f3e 0a3c 706f 6c79 676f 6e20 6669 1\"/>.<polygon fi\n+00009cf0: 6c6c 3d22 7265 6422 2073 7472 6f6b 653d ll=\"red\" stroke=\n+00009d00: 2272 6564 2220 706f 696e 7473 3d22 3134 \"red\" points=\"14\n+00009d10: 3934 2e35 362c 2d36 3035 2e33 3920 3135 94.56,-605.39 15\n+00009d20: 3034 2e32 332c 2d36 3031 2e30 3620 3134 04.23,-601.06 14\n+00009d30: 3933 2e39 372c 2d35 3938 2e34 3120 3134 93.97,-598.41 14\n+00009d40: 3934 2e35 362c 2d36 3035 2e33 3922 2f3e 94.56,-605.39\"/>\n+00009d50: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+00009d60: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n+00009d70: 6c65 696f 2623 3435 3b26 6774 3b6d 6f64 leio->mod\n+00009d80: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00009d90: 6d64 7370 616e 202d 2d3e 0a3c 6720 6964 mdspan -->.<g id\n+00009da0: 3d22 6564 6765 3539 2220 636c 6173 733d =\"edge59\" class=\n+00009db0: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+00009dc0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00009dd0: 735f 6669 6c65 696f 2623 3435 3b26 6774 s_fileio->\n+00009de0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00009df0: 6163 735f 6d64 7370 616e 3c2f 7469 746c acs_mdspan</titl\n+00009e00: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00009e10: 6f6e 6522 2073 7472 6f6b 653d 2272 6564 one\" stroke=\"red\n+00009e20: 2220 643d 224d 3833 382e 3737 2c2d 3635 \" d=\"M838.77,-65\n+00009e30: 342e 3638 4338 3030 2e35 2c2d 3635 302e 4.68C800.5,-650.\n+00009e40: 3231 2037 3238 2e30 312c 2d36 3338 2e32 21 728.01,-638.2\n+00009e50: 3720 3637 342c 2d36 3038 2e37 2036 3030 7 674,-608.7 600\n+00009e60: 2e36 322c 2d35 3638 2e35 3220 3436 302e .62,-568.52 460.\n+00009e70: 3134 2c2d 3430 312e 3931 2034 3432 2c2d 14,-401.91 442,-\n+00009e80: 3335 372e 3232 2034 3136 2e34 362c 2d32 357.22 416.46,-2\n+00009e90: 3934 2e32 3920 3434 352e 3932 2c2d 3237 94.29 445.92,-27\n+00009ea0: 312e 3438 2034 3334 2c2d 3230 342e 3631 1.48 434,-204.61\n+00009eb0: 2034 3332 2e34 342c 2d31 3935 2e38 3420 432.44,-195.84 \n+00009ec0: 3432 392e 3736 2c2d 3138 362e 3433 2034 429.76,-186.43 4\n+00009ed0: 3237 2e31 2c2d 3137 382e 3235 222f 3e0a 27.1,-178.25\"/>.\n+00009ee0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 <polygon fill=\"r\n+00009ef0: 6564 2220 7374 726f 6b65 3d22 7265 6422 ed\" stroke=\"red\"\n+00009f00: 2070 6f69 6e74 733d 2234 3330 2e33 382c points=\"430.38,\n+00009f10: 2d31 3737 2e30 3320 3432 332e 3832 2c2d -177.03 423.82,-\n+00009f20: 3136 382e 3731 2034 3233 2e37 362c 2d31 168.71 423.76,-1\n+00009f30: 3739 2e33 2034 3330 2e33 382c 2d31 3737 79.3 430.38,-177\n+00009f40: 2e30 3322 2f3e 0a3c 2f67 3e0a 3c21 2d2d .03\"/>.</g>.<!--\n+00009f50: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+00009f60: 6163 735f 6669 6c65 696f 2623 3435 3b26 acs_fileio-&\n+00009f70: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00009f80: 6f6d 6163 735f 676d 786c 6962 202d 2d3e omacs_gmxlib -->\n+00009f90: 0a3c 6720 6964 3d22 6564 6765 3632 2220 .<g id=\"edge62\" \n+00009fa0: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+00009fb0: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+00009fc0: 6772 6f6d 6163 735f 6669 6c65 696f 2623 gromacs_fileio&#\n+00009fd0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00009fe0: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n+00009ff0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......m\n+0000a1a0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000a1b0: 735f 6669 6c65 696f 2623 3435 3b26 6774 s_fileio->\n+0000a1c0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0000a1d0: 6163 735f 7472 616a 6563 746f 7279 3c2f acs_trajectory</\n+0000a1e0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+0000a1f0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+0000a200: 2223 6266 6266 6266 2220 643d 224d 3833 \"#bfbfbf\" d=\"M83\n+0000a210: 382e 3734 2c2d 3635 342e 3332 4337 3530 8.74,-654.32C750\n+0000a220: 2c2d 3634 342e 3831 2034 3630 2e33 392c ,-644.81 460.39,\n+0000a230: 2d36 3133 2e37 3720 3334 352e 3034 2c2d -613.77 345.04,-\n+0000a240: 3630 312e 3431 222f 3e0a 3c70 6f6c 7967 601.41\"/>.<polyg\n+0000a250: 6f6e 2066 696c 6c3d 2223 6266 6266 6266 on fill=\"#bfbfbf\n+0000a260: 2220 7374 726f 6b65 3d22 2362 6662 6662 \" stroke=\"#bfbfb\n+0000a270: 6622 2070 6f69 6e74 733d 2233 3435 2e34 f\" points=\"345.4\n+0000a280: 2c2d 3539 372e 3933 2033 3335 2e30 382c ,-597.93 335.08,\n+0000a290: 2d36 3030 2e33 3520 3334 342e 3635 2c2d -600.35 344.65,-\n+0000a2a0: 3630 342e 3839 2033 3435 2e34 2c2d 3539 604.89 345.4,-59\n+0000a2b0: 372e 3933 222f 3e0a 3c2f 673e 0a3c 212d 7.93\"/>.</g>.<!-\n+0000a2c0: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+0000a2d0: 6d61 6373 5f66 696c 6569 6f26 2334 353b macs_fileio-\n+0000a2e0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000a2f0: 726f 6d61 6373 5f6d 6472 756e 7574 696c romacs_mdrunutil\n+0000a300: 6974 7920 2d2d 3e0a 3c67 2069 643d 2265 ity -->.<g id=\"e\n+0000a310: 6467 6536 3322 2063 6c61 7373 3d22 6564 dge63\" class=\"ed\n+0000a320: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+0000a330: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n+0000a340: 696c 6569 6f26 2334 353b 2667 743b 6d6f ileio->mo\n+0000a350: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000a360: 5f6d 6472 756e 7574 696c 6974 793c 2f74 _mdrunutility</t\n+0000a370: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+0000a380: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+0000a390: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n+0000a3a0: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+0000a3b0: 643d 224d 3838 312e 3031 2c2d 3634 372e d=\"M881.01,-647.\n+0000a3c0: 3233 4339 3234 2e36 342c 2d36 3234 2e32 23C924.64,-624.2\n+0000a3d0: 3720 3130 3437 2e34 332c 2d35 3635 2e38 7 1047.43,-565.8\n+0000a3e0: 3220 3131 3531 2c2d 3531 382e 3936 2031 2 1151,-518.96 1\n+0000a3f0: 3237 382e 3235 2c2d 3436 312e 3339 2031 278.25,-461.39 1\n+0000a400: 3331 302e 3831 2c2d 3434 382e 3637 2031 310.81,-448.67 1\n+0000a410: 3433 392c 2d33 3933 2e32 3220 3134 3636 439,-393.22 1466\n+0000a420: 2e35 352c 2d33 3831 2e33 2031 3439 372e .55,-381.3 1497.\n+0000a430: 3933 2c2d 3336 372e 3836 2031 3532 322e 93,-367.86 1522.\n+0000a440: 3131 2c2d 3335 382e 3137 222f 3e0a 3c70 11,-358.17\"/>.<p\n+0000a450: 6f6c 7967 6f6e 2066 696c 6c3d 2223 3238 olygon fill=\"#28\n+0000a460: 3266 6363 2220 7374 726f 6b65 3d22 2332 2fcc\" stroke=\"#2\n+0000a470: 3832 6663 6322 2070 6f69 6e74 733d 2231 82fcc\" points=\"1\n+0000a480: 3532 332e 3635 2c2d 3336 312e 3332 2031 523.65,-361.32 1\n+0000a490: 3533 312e 3637 2c2d 3335 342e 3339 2031 531.67,-354.39 1\n+0000a4a0: 3532 312e 3038 2c2d 3335 342e 3831 2031 521.08,-354.81 1\n+0000a4b0: 3532 332e 3635 2c2d 3336 312e 3332 222f 523.65,-361.32\"/\n+0000a4c0: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+0000a4d0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n+0000a4e0: 696c 6569 6f26 2334 353b 2667 743b 6d6f ileio->mo\n+0000a4f0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000a500: 5f6d 6474 7970 6573 202d 2d3e 0a3c 6720 _mdtypes -->.<g \n+0000a510: 6964 3d22 6564 6765 3631 2220 636c 6173 id=\"edge61\" clas\n+0000a520: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n+0000a530: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n+0000a540: 6163 735f 6669 6c65 696f 2623 3435 3b26 acs_fileio-&\n+0000a550: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0000a560: 6f6d 6163 735f 6d64 7479 7065 733c 2f74 omacs_mdtypes</t\n+0000a570: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+0000a580: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+0000a590: 7265 6422 2064 3d22 4d38 3839 2e32 2c2d red\" d=\"M889.2,-\n+0000a5a0: 3636 342e 3235 4339 3430 2e36 372c 2d36 664.25C940.67,-6\n+0000a5b0: 3736 2e34 3520 3130 3535 2e33 322c 2d37 76.45 1055.32,-7\n+0000a5c0: 3036 2e33 3320 3130 3537 2c2d 3730 372e 06.33 1057,-707.\n+0000a5d0: 3537 2031 3038 332e 3433 2c2d 3732 372e 57 1083.43,-727.\n+0000a5e0: 3133 2031 3038 332e 3131 2c2d 3734 302e 13 1083.11,-740.\n+0000a5f0: 3139 2031 3039 362c 2d37 3730 2e34 3420 19 1096,-770.44 \n+0000a600: 3131 3233 2e34 342c 2d38 3334 2e38 3520 1123.44,-834.85 \n+0000a610: 3131 3038 2e33 322c 2d38 3538 2e33 3320 1108.32,-858.33 \n+0000a620: 3131 3335 2c2d 3932 332e 3035 2031 3134 1135,-923.05 114\n+0000a630: 372e 3336 2c2d 3935 332e 3033 2031 3134 7.36,-953.03 114\n+0000a640: 342e 3632 2c2d 3936 382e 3536 2031 3137 4.62,-968.56 117\n+0000a650: 322c 2d39 3835 2e39 3220 3132 3131 2e35 2,-985.92 1211.5\n+0000a660: 362c 2d31 3031 312e 3031 2031 3532 322e 6,-1011.01 1522.\n+0000a670: 3037 2c2d 3130 3236 2e38 3220 3136 3433 07,-1026.82 1643\n+0000a680: 2e30 382c 2d31 3033 322e 3235 222f 3e0a .08,-1032.25\"/>.\n+0000a690: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 <polygon fill=\"r\n+0000a6a0: 6564 2220 7374 726f 6b65 3d22 7265 6422 ed\" stroke=\"red\"\n+0000a6b0: 2070 6f69 6e74 733d 2231 3634 332e 3032 points=\"1643.02\n+0000a6c0: 2c2d 3130 3335 2e37 3520 3136 3533 2e31 ,-1035.75 1653.1\n+0000a6d0: 362c 2d31 3033 322e 3720 3136 3433 2e33 6,-1032.7 1643.3\n+0000a6e0: 332c 2d31 3032 382e 3736 2031 3634 332e 3,-1028.76 1643.\n+0000a6f0: 3032 2c2d 3130 3335 2e37 3522 2f3e 0a3c 02,-1035.75\"/>.<\n+0000a700: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+0000a710: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n+0000a720: 696f 2623 3435 3b26 6774 3b6d 6f64 756c io->modul\n+0000a730: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n+0000a740: 6d70 6174 202d 2d3e 0a3c 6720 6964 3d22 mpat -->.<g id=\"\n+0000a750: 6564 6765 3635 2220 636c 6173 733d 2265 edge65\" class=\"e\n+0000a760: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+0000a770: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000a780: 6669 6c65 696f 2623 3435 3b26 6774 3b6d fileio->m\n+0000a790: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000a7a0: 735f 636f 6d70 6174 3c2f 7469 746c 653e s_compat\n+0000a7b0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_src_gro\n+0000a9a0: 6d61 6373 5f66 696c 6569 6f26 2334 353b macs_fileio-\n+0000a9b0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000a9c0: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n+0000a9d0: 6f72 6365 735f 6177 683c 2f74 6974 6c65 orces_awh......module_src_grom\n+0000ab70: 6163 735f 6669 6c65 696f 2623 3435 3b26 acs_fileio-&\n+0000ab80: 6774 3b6d 6f64 756c 655f 7372 635f 7465 gt;module_src_te\n+0000ab90: 7374 7574 696c 733c 2f74 6974 6c65 3e0a stutils.\n+0000aba0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..\n+0000acf0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...\n+0000ad60: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000ad70: 6373 5f6d 6472 756e 7574 696c 6974 7926 cs_mdrunutility&\n+0000ad80: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0000ad90: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n+0000ada0: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b......module_\n+0000afb0: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n+0000afc0: 6e75 7469 6c69 7479 2623 3435 3b26 6774 nutility->\n+0000afd0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0000afe0: 6163 735f 6669 6c65 696f 3c2f 7469 746c acs_fileio</titl\n+0000aff0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0000b000: 6f6e 6522 2073 7472 6f6b 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nts=\"893.2,-642.\n+0000b0f0: 3133 2038 3835 2e34 352c 2d36 3439 2e33 13 885.45,-649.3\n+0000b100: 3420 3839 362e 3031 2c2d 3634 382e 3534 4 896.01,-648.54\n+0000b110: 2038 3933 2e32 2c2d 3634 322e 3133 222f 893.2,-642.13\"/\n+0000b120: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+0000b130: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+0000b140: 6472 756e 7574 696c 6974 7926 2334 353b drunutility-\n+0000b150: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000b160: 726f 6d61 6373 5f68 6172 6477 6172 6520 romacs_hardware \n+0000b170: 2d2d 3e0a 3c67 2069 643d 2265 6467 6537 -->.<g id=\"edge7\n+0000b180: 3322 2063 6c61 7373 3d22 6564 6765 223e 3\" class=\"edge\">\n+0000b190: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+0000b1a0: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n+0000b1b0: 7574 696c 6974 7926 2334 353b 2667 743b utility->\n+0000b1c0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000b1d0: 6373 5f68 6172 6477 6172 653c 2f74 6974 cs_hardware</tit\n+0000b1e0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+0000b1f0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n+0000b200: 6662 6662 6622 2064 3d22 4d31 3536 312e fbfbf\" d=\"M1561.\n+0000b210: 3531 2c2d 3333 302e 3134 4331 3536 322e 51,-330.14C1562.\n+0000b220: 3336 2c2d 3330 372e 3735 2031 3536 342c 36,-307.75 1564,\n+0000b230: 2d32 3539 2e36 3620 3135 3634 2c2d 3231 -259.66 1564,-21\n+0000b240: 392e 3035 2031 3536 342c 2d32 3139 2e30 9.05 1564,-219.0\n+0000b250: 3520 3135 3634 2c2d 3231 392e 3035 2031 5 1564,-219.05 1\n+0000b260: 3536 342c 2d31 3534 2e31 3820 3135 3634 564,-154.18 1564\n+0000b270: 2c2d 3731 2e31 3720 3231 3936 2e33 312c ,-71.17 2196.31,\n+0000b280: 2d33 392e 3635 2032 3337 392e 372c 2d33 -39.65 2379.7,-3\n+0000b290: 322e 3235 222f 3e0a 3c70 6f6c 7967 6f6e 2.25\"/>.<polygon\n+0000b2a0: 2066 696c 6c3d 2223 6266 6266 6266 2220 fill=\"#bfbfbf\" \n+0000b2b0: 7374 726f 6b65 3d22 2362 6662 6662 6622 stroke=\"#bfbfbf\"\n+0000b2c0: 2070 6f69 6e74 733d 2232 3338 302e 3032 points=\"2380.02\n+0000b2d0: 2c2d 3335 2e37 3420 3233 3839 2e38 372c ,-35.74 2389.87,\n+0000b2e0: 2d33 312e 3835 2032 3337 392e 3734 2c2d -31.85 2379.74,-\n+0000b2f0: 3238 2e37 3520 3233 3830 2e30 322c 2d33 28.75 2380.02,-3\n+0000b300: 352e 3734 222f 3e0a 3c2f 673e 0a3c 212d 5.74\"/>.</g>.<!-\n+0000b310: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+0000b320: 6d61 6373 5f6d 6472 756e 7574 696c 6974 macs_mdrunutilit\n+0000b330: 7926 2334 353b 2667 743b 6d6f 6475 6c65 y->module\n+0000b340: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n+0000b350: 6d61 6e64 6c69 6e65 202d 2d3e 0a3c 6720 mandline -->.<g \n+0000b360: 6964 3d22 6564 6765 3732 2220 636c 6173 id=\"edge72\" clas\n+0000b370: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n+0000b380: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n+0000b390: 6163 735f 6d64 7275 6e75 7469 6c69 7479 acs_mdrunutility\n+0000b3a0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000b3b0: 7372 635f 6772 6f6d 6163 735f 636f 6d6d src_gromacs_comm\n+0000b3c0: 616e 646c 696e 653c 2f74 6974 6c65 3e0a andline.\n+0000b3d0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ...<\n+0000b4f0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0000b500: 726f 6d61 6373 5f6d 6472 756e 7574 696c romacs_mdrunutil\n+0000b510: 6974 7926 2334 353b 2667 743b 6d6f 6475 ity->modu\n+0000b520: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+0000b530: 6474 7970 6573 202d 2d3e 0a3c 6720 6964 dtypes -->..m\n+0000b560: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000b570: 735f 6d64 7275 6e75 7469 6c69 7479 2623 s_mdrunutility&#\n+0000b580: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0000b590: 635f 6772 6f6d 6163 735f 6d64 7479 7065 c_gromacs_mdtype\n+0000b5a0: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s....<\n+0000b7a0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0000b7b0: 726f 6d61 6373 5f6d 6472 756e 7574 696c romacs_mdrunutil\n+0000b7c0: 6974 7926 2334 353b 2667 743b 6d6f 6475 ity->modu\n+0000b7d0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+0000b7e0: 6472 756e 202d 2d3e 0a3c 6720 6964 3d22 drun -->..mod\n+0000b810: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000b820: 6d64 7275 6e75 7469 6c69 7479 2623 3435 mdrunutility-\n+0000b830: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0000b840: 6772 6f6d 6163 735f 6d64 7275 6e3c 2f74 gromacs_mdrun</t\n+0000b850: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+0000b860: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+0000b870: 7265 6422 2064 3d22 4d31 3533 382e 3334 red\" d=\"M1538.34\n+0000b880: 2c2d 3333 312e 3943 3135 3232 2e32 382c ,-331.9C1522.28,\n+0000b890: 2d33 3232 2e38 3120 3135 3031 2e30 392c -322.81 1501.09,\n+0000b8a0: 2d33 3039 2e36 3920 3134 3835 2e33 342c -309.69 1485.34,\n+0000b8b0: 2d32 3939 2e31 3722 2f3e 0a3c 706f 6c79 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6c65 6374 696f 6e3c 2f74 6578 743e selection\n+0000bac0: 0a3c 2f61 3e0a 3c2f 673e 0a3c 2f67 3e0a ....\n+0000bad0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..modu\n+0000bb40: 6c65 5f73 7263 5f67 726f 6d61 6373 5f73 le_src_gromacs_s\n+0000bb50: 656c 6563 7469 6f6e 2623 3435 3b26 6774 election->\n+0000bb60: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0000bb70: 6163 735f 7261 6e64 6f6d 3c2f 7469 746c acs_random</titl\n+0000bb80: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0000bb90: 6f6e 6522 2073 7472 6f6b 653d 2223 3263 one\" stroke=\"#2c\n+0000bba0: 6363 3238 2220 7374 726f 6b65 2d64 6173 cc28\" stroke-das\n+0000bbb0: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+0000bbc0: 4d31 3830 392e 352c 2d37 3139 2e35 3743 M1809.5,-719.57C\n+0000bbd0: 3139 3733 2e31 2c2d 3731 362e 3733 2032 1973.1,-716.73 2\n+0000bbe0: 3538 392c 2d36 3935 2e32 3720 3235 3839 589,-695.27 2589\n+0000bbf0: 2c2d 3533 332e 3420 3235 3839 2c2d 3533 ,-533.4 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2e32 352c 2d31 3539 2e30 3320 3233 30.25,-159.03 23\n+0000bcf0: 392e 3933 2c2d 3136 332e 3333 2032 3430 9.93,-163.33 240\n+0000bd00: 2e35 2c2d 3135 362e 3336 222f 3e0a 3c2f .5,-156.36\"/>.</\n+0000bd10: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+0000bd20: 7263 5f67 726f 6d61 6373 5f6f 6e6c 696e rc_gromacs_onlin\n+0000bd30: 6568 656c 7020 2d2d 3e0a 3c67 2069 643d ehelp -->.<g id=\n+0000bd40: 226e 6f64 6533 3322 2063 6c61 7373 3d22 \"node33\" class=\"\n+0000bd50: 6e6f 6465 223e 0a3c 7469 746c 653e 6d6f node\">.<title>mo\n+0000bd60: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000bd70: 5f6f 6e6c 696e 6568 656c 703c 2f74 6974 _onlinehelp</tit\n+0000bd80: 6c65 3e0a 3c67 2069 643d 2261 5f6e 6f64 le>.<g id=\"a_nod\n+0000bd90: 6533 3322 3e3c 6120 786c 696e 6b3a 6872 e33\"><a xlink:hr\n+0000bda0: 6566 3d22 6772 6f75 705f 5f6d 6f64 756c ef=\"group__modul\n+0000bdb0: 655f 5f6f 6e6c 696e 6568 656c 702e 7868 e__onlinehelp.xh\n+0000bdc0: 746d 6c22 2074 6172 6765 743d 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202d 2d3e 0a3c cs_options -->.<\n+0000c080: 6720 6964 3d22 6e6f 6465 3338 2220 636c g id=\"node38\" cl\n+0000c090: 6173 733d 226e 6f64 6522 3e0a 3c74 6974 ass=\"node\">.<tit\n+0000c0a0: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+0000c0b0: 6f6d 6163 735f 6f70 7469 6f6e 733c 2f74 omacs_options</t\n+0000c0c0: 6974 6c65 3e0a 3c67 2069 643d 2261 5f6e itle>.<g id=\"a_n\n+0000c0d0: 6f64 6533 3822 3e3c 6120 786c 696e 6b3a ode38\"><a xlink:\n+0000c0e0: 6872 6566 3d22 6772 6f75 705f 5f6d 6f64 href=\"group__mod\n+0000c0f0: 756c 655f 5f6f 7074 696f 6e73 2e78 6874 ule__options.xht\n+0000c100: 6d6c 2220 7461 7267 6574 3d22 5f74 6f70 ml\" target=\"_top\n+0000c110: 2220 786c 696e 6b3a 7469 746c 653d 226f \" xlink:title=\"o\n+0000c120: 7074 696f 6e73 223e 0a3c 656c 6c69 7073 ptions\">.<ellips\n+0000c130: 6520 6669 6c6c 3d22 2366 6665 3463 6322 e fill=\"#ffe4cc\"\n+0000c140: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n+0000c150: 6378 3d22 3130 3435 2220 6379 3d22 2d31 cx=\"1045\" cy=\"-1\n+0000c160: 3535 2e31 3822 2072 783d 2233 332e 3838 55.18\" rx=\"33.88\n+0000c170: 2220 7279 3d22 3133 2e33 3722 2f3e 0a3c \" ry=\"13.37\"/>.<\n+0000c180: 7465 7874 2074 6578 742d 616e 6368 6f72 text text-anchor\n+0000c190: 3d22 6d69 6464 6c65 2220 783d 2231 3034 =\"middle\" x=\"104\n+0000c1a0: 3522 2079 3d22 2d31 3532 2e36 3822 2066 5\" y=\"-152.68\" f\n+0000c1b0: 6f6e 742d 6661 6d69 6c79 3d22 4672 6565 ont-family=\"Free\n+0000c1c0: 5361 6e73 2220 666f 6e74 2d73 697a 653d Sans\" font-size=\n+0000c1d0: 2231 302e 3030 223e 6f70 7469 6f6e 733c \"10.00\">options<\n+0000c1e0: 2f74 6578 743e 0a3c 2f61 3e0a 3c2f 673e /text>.</a>.</g>\n+0000c1f0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+0000c200: 655f 7372 635f 6772 6f6d 6163 735f 7365 e_src_gromacs_se\n+0000c210: 6c65 6374 696f 6e26 2334 353b 2667 743b lection->\n+0000c220: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000c230: 6373 5f6f 7074 696f 6e73 202d 2d3e 0a3c cs_options 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655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000cc00: 646f 6d64 6563 3c2f 7469 746c 653e 0a3c domdec.<\n+0000cc10: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0000cc20: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+0000cc30: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+0000cc40: 6179 3d22 352c 3222 2064 3d22 4d31 3736 ay=\"5,2\" d=\"M176\n+0000cc50: 312e 3833 2c2d 3231 382e 3335 4331 3833 1.83,-218.35C183\n+0000cc60: 342e 3937 2c2d 3231 382e 3120 3230 3237 4.97,-218.1 2027\n+0000cc70: 2c2d 3232 382e 3335 2032 3032 372c 2d33 ,-228.35 2027,-3\n+0000cc80: 3432 2e37 3920 3230 3237 2c2d 3430 372e 42.79 2027,-407.\n+0000cc90: 3636 2032 3032 372c 2d34 3037 2e36 3620 66 2027,-407.66 \n+0000cca0: 3230 3237 2c2d 3430 372e 3636 2032 3032 2027,-407.66 202\n+0000ccb0: 372c 2d34 3937 2e30 3220 3139 3931 2e31 7,-497.02 1991.1\n+0000ccc0: 332c 2d35 3238 2e32 3320 3230 3330 2c2d 3,-528.23 2030,-\n+0000ccd0: 3630 382e 3720 3230 3430 2e39 392c 2d36 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cy=\"-721.01\"\n+0000da10: 2072 783d 2234 382e 3538 2220 7279 3d22 rx=\"48.58\" ry=\"\n+0000da20: 3133 2e33 3722 2f3e 0a3c 7465 7874 2074 13.37\"/>.<text t\n+0000da30: 6578 742d 616e 6368 6f72 3d22 6d69 6464 ext-anchor=\"midd\n+0000da40: 6c65 2220 783d 2237 3435 2220 793d 222d le\" x=\"745\" y=\"-\n+0000da50: 3731 382e 3531 2220 666f 6e74 2d66 616d 718.51\" font-fam\n+0000da60: 696c 793d 2246 7265 6553 616e 7322 2066 ily=\"FreeSans\" f\n+0000da70: 6f6e 742d 7369 7a65 3d22 3130 2e30 3022 ont-size=\"10.00\"\n+0000da80: 3e63 6f6f 7264 696e 6174 6569 6f3c 2f74 >coordinateio</t\n+0000da90: 6578 743e 0a3c 2f61 3e0a 3c2f 673e 0a3c ext>.</a>.</g>.<\n+0000daa0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+0000dab0: 7372 635f 6772 6f6d 6163 735f 636f 6f72 src_gromacs_coor\n+0000dac0: 6469 6e61 7465 696f 2623 3435 3b26 6774 dinateio->\n+0000dad0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0000dae0: 6163 735f 6f70 7469 6f6e 7320 2d2d 3e0a acs_options -->.\n+0000daf0: 3c67 2069 643d 2265 6467 6538 3622 2063 <g id=\"edge86\" c\n+0000db00: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n+0000db10: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+0000db20: 726f 6d61 6373 5f63 6f6f 7264 696e 6174 romacs_coordinat\n+0000db30: 6569 6f26 2334 353b 2667 743b 6d6f 6475 eio->modu\n+0000db40: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6f le_src_gromacs_o\n+0000db50: 7074 696f 6e73 3c2f 7469 746c 653e 0a3c ptions.<\n+0000db60: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0000db70: 2073 7472 6f6b 653d 2223 3263 6363 3238 stroke=\"#2ccc28\n+0000db80: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+0000db90: 6179 3d22 352c 3222 2064 3d22 4d37 3739 ay=\"5,2\" d=\"M779\n+0000dba0: 2e38 2c2d 3731 312e 3531 4337 3837 2e34 .8,-711.51C787.4\n+0000dbb0: 2c2d 3730 392e 3935 2037 3935 2e34 342c ,-709.95 795.44,\n+0000dbc0: 2d37 3038 2e35 3120 3830 332c 2d37 3037 -708.51 803,-707\n+0000dbd0: 2e35 3720 3132 3432 2e35 372c 2d36 3532 .57 1242.57,-652\n+0000dbe0: 2e39 3320 3133 3631 2e35 312c 2d37 3430 .93 1361.51,-740\n+0000dbf0: 2e39 3320 3137 3939 2c2d 3637 312e 3537 .93 1799,-671.57\n+0000dc00: 2031 3834 392e 3232 2c2d 3636 332e 3631 1849.22,-663.61\n+0000dc10: 2032 3230 382e 3338 2c2d 3538 362e 3432 2208.38,-586.42\n+0000dc20: 2032 3233 392c 2d35 3435 2e38 3320 3232 2239,-545.83 22\n+0000dc30: 3436 2e31 392c 2d35 3336 2e33 2032 3234 46.19,-536.3 224\n+0000dc40: 342e 3736 2c2d 3532 392e 3432 2032 3233 4.76,-529.42 223\n+0000dc50: 392c 2d35 3138 2e39 3620 3232 3234 2e35 9,-518.96 2224.5\n+0000dc60: 342c 2d34 3932 2e37 3220 3231 3936 2e34 4,-492.72 2196.4\n+0000dc70: 362c 2d35 3039 2e32 2032 3138 322c 2d34 6,-509.2 2182,-4\n+0000dc80: 3832 2e39 3620 3231 3736 2e32 342c 2d34 82.96 2176.24,-4\n+0000dc90: 3732 2e35 2032 3137 372e 3739 2c2d 3436 72.5 2177.79,-46\n+0000dca0: 372e 3237 2032 3138 322c 2d34 3536 2e30 7.27 2182,-456.0\n+0000dcb0: 3920 3232 3238 2e37 382c 2d33 3331 2e38 9 2228.78,-331.8\n+0000dcc0: 3220 3233 3332 2e32 322c 2d33 3535 2e37 2 2332.22,-355.7\n+0000dcd0: 3520 3233 3739 2c2d 3233 312e 3438 2032 5 2379,-231.48 2\n+0000dce0: 3338 332e 3231 2c2d 3232 302e 3320 3233 383.21,-220.3 23\n+0000dcf0: 3837 2e32 392c 2d32 3133 2e32 3120 3233 87.29,-213.21 23\n+0000dd00: 3739 2c2d 3230 342e 3631 2032 3335 362e 79,-204.61 2356.\n+0000dd10: 312c 2d31 3830 2e38 3620 3133 3138 2e30 1,-180.86 1318.0\n+0000dd20: 332c 2d31 3631 2e30 3320 3130 3839 2e32 3,-161.03 1089.2\n+0000dd30: 382c 2d31 3536 2e39 3522 2f3e 0a3c 706f 8,-156.95\"/>.\n+0000ddb0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....modul\n+0000de00: 655f 7372 635f 6772 6f6d 6163 735f 6d61 e_src_gromacs_ma\n+0000de10: 7468 3c2f 7469 746c 653e 0a3c 656c 6c69 th..math\n+0000ded0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....mod\n+0000df40: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000df50: 6d61 7468 2623 3435 3b26 6774 3b6d 6f64 math->mod\n+0000df60: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000df70: 6d64 7370 616e 3c2f 7469 746c 653e 0a3c mdspan.<\n+0000df80: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0000df90: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n+0000dfa0: 224d 3335 362e 3539 2c2d 3230 362e 3136 \"M356.59,-206.16\n+0000dfb0: 4333 3637 2e37 322c 2d31 3937 2e32 3420 C367.72,-197.24 \n+0000dfc0: 3338 332e 3731 2c2d 3138 342e 3434 2033 383.71,-184.44 3\n+0000dfd0: 3936 2e37 322c 2d31 3734 2e30 3222 2f3e 96.72,-174.02\"/>\n+0000dfe0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module_src_gro\n+0000e0a0: 6d61 6373 5f73 696d 643c 2f74 6974 6c65 macs_simd..<\n+0000e110: 656c 6c69 7073 6520 6669 6c6c 3d22 2366 ellipse fill=\"#f\n+0000e120: 6665 3463 6322 2073 7472 6f6b 653d 2262 fe4cc\" stroke=\"b\n+0000e130: 6c61 636b 2220 6378 3d22 3230 3130 2220 lack\" cx=\"2010\" \n+0000e140: 6379 3d22 2d31 3232 332e 3937 2220 7278 cy=\"-1223.97\" rx\n+0000e150: 3d22 3237 2220 7279 3d22 3133 2e33 3722 =\"27\" ry=\"13.37\"\n+0000e160: 2f3e 0a3c 7465 7874 2074 6578 742d 616e />.sim\n+0000e1c0: 643c 2f74 6578 743e 0a3c 2f61 3e0a 3c2f d......mod\n+0000e230: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000e240: 636f 7272 656c 6174 696f 6e66 756e 6374 correlationfunct\n+0000e250: 696f 6e73 3c2f 7469 746c 653e 0a3c 6720 ions...<\n+0000e330: 7465 7874 2074 6578 742d 616e 6368 6f72 text text-anchor\n+0000e340: 3d22 6d69 6464 6c65 2220 783d 2235 3437 =\"middle\" x=\"547\n+0000e350: 2220 793d 222d 3738 312e 3338 2220 666f \" y=\"-781.38\" fo\n+0000e360: 6e74 2d66 616d 696c 793d 2246 7265 6553 nt-family=\"FreeS\n+0000e370: 616e 7322 2066 6f6e 742d 7369 7a65 3d22 ans\" font-size=\"\n+0000e380: 3130 2e30 3022 3e63 6f72 7265 6c61 7469 10.00\">correlati\n+0000e390: 6f6e 6675 6e63 7469 6f6e 733c 2f74 6578 onfunctions......module_\n+0000e430: 7372 635f 6772 6f6d 6163 735f 636f 7272 src_gromacs_corr\n+0000e440: 656c 6174 696f 6e66 756e 6374 696f 6e73 elationfunctions\n+0000e450: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000e460: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n+0000e470: 696f 3c2f 7469 746c 653e 0a3c 7061 7468 io......module\n+0000e600: 5f73 7263 5f67 726f 6d61 6373 5f63 6f72 _src_gromacs_cor\n+0000e610: 7265 6c61 7469 6f6e 6675 6e63 7469 6f6e relationfunction\n+0000e620: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+0000e630: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n+0000e640: 6d61 6e64 6c69 6e65 3c2f 7469 746c 653e mandline\n+0000e650: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ....<\n+0000e730: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0000e740: 726f 6d61 6373 5f66 6674 202d 2d3e 0a3c romacs_fft -->.<\n+0000e750: 6720 6964 3d22 6e6f 6465 3434 2220 636c g id=\"node44\" cl\n+0000e760: 6173 733d 226e 6f64 6522 3e0a 3c74 6974 ass=\"node\">.module_src_gr\n+0000e780: 6f6d 6163 735f 6666 743c 2f74 6974 6c65 omacs_fft..fft....mo\n+0000e8c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000e8d0: 5f63 6f72 7265 6c61 7469 6f6e 6675 6e63 _correlationfunc\n+0000e8e0: 7469 6f6e 7326 2334 353b 2667 743b 6d6f tions->mo\n+0000e8f0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000e900: 5f66 6674 3c2f 7469 746c 653e 0a3c 7061 _fft...\n+0000ea70: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...m\n+0000eae0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000eaf0: 735f 7075 6c6c 696e 6726 2334 353b 2667 s_pulling-&g\n+0000eb00: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0000eb10: 6d61 6373 5f64 6f6d 6465 633c 2f74 6974 macs_domdec</tit\n+0000eb20: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+0000eb30: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n+0000eb40: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n+0000eb50: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n+0000eb60: 224d 3132 3535 2e34 342c 2d32 3331 2e35 \"M1255.44,-231.5\n+0000eb70: 3943 3132 3631 2e39 2c2d 3236 332e 3637 9C1261.9,-263.67\n+0000eb80: 2031 3238 302e 3832 2c2d 3335 312e 3037 1280.82,-351.07\n+0000eb90: 2031 3330 382c 2d34 3230 2e30 3920 3133 1308,-420.09 13\n+0000eba0: 3331 2e31 332c 2d34 3738 2e38 3120 3133 31.13,-478.81 13\n+0000ebb0: 3339 2e31 312c 2d34 3933 2e32 3320 3133 39.11,-493.23 13\n+0000ebc0: 3734 2c2d 3534 352e 3833 2031 3531 302e 74,-545.83 1510.\n+0000ebd0: 352c 2d37 3531 2e36 3420 3135 3737 2e34 5,-751.64 1577.4\n+0000ebe0: 362c 2d37 3834 2e36 3520 3137 3832 2c2d 6,-784.65 1782,-\n+0000ebf0: 3932 332e 3035 2031 3739 382e 3632 2c2d 923.05 1798.62,-\n+0000ec00: 3933 342e 3239 2031 3831 372e 3735 2c2d 934.29 1817.75,-\n+0000ec10: 3934 362e 3139 2031 3833 322e 3931 2c2d 946.19 1832.91,-\n+0000ec20: 3935 352e 3338 222f 3e0a 3c70 6f6c 7967 955.38\"/>.<polyg\n+0000ec30: 6f6e 2066 696c 6c3d 2223 3238 3266 6363 on fill=\"#282fcc\n+0000ec40: 2220 7374 726f 6b65 3d22 2332 3832 6663 \" stroke=\"#282fc\n+0000ec50: 6322 2070 6f69 6e74 733d 2231 3833 312e c\" points=\"1831.\n+0000ec60: 342c 2d39 3538 2e35 3620 3138 3431 2e37 4,-958.56 1841.7\n+0000ec70: 382c 2d39 3630 2e37 3220 3138 3335 2e30 8,-960.72 1835.0\n+0000ec80: 322c 2d39 3532 2e35 3620 3138 3331 2e34 2,-952.56 1831.4\n+0000ec90: 2c2d 3935 382e 3536 222f 3e0a 3c2f 673e ,-958.56\"/>.</g>\n+0000eca0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n+0000ecb0: 5f67 726f 6d61 6373 5f70 756c 6c69 6e67 _gromacs_pulling\n+0000ecc0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000ecd0: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n+0000ece0: 6220 2d2d 3e0a 3c67 2069 643d 2265 6467 b -->.<g id=\"edg\n+0000ecf0: 6539 3522 2063 6c61 7373 3d22 6564 6765 e95\" class=\"edge\n+0000ed00: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+0000ed10: 5f73 7263 5f67 726f 6d61 6373 5f70 756c _src_gromacs_pul\n+0000ed20: 6c69 6e67 2623 3435 3b26 6774 3b6d 6f64 ling->mod\n+0000ed30: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000ed40: 6d64 6c69 623c 2f74 6974 6c65 3e0a 3c70 mdlib......mod\n+0000ef70: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000ef80: 7075 6c6c 696e 6726 2334 353b 2667 743b pulling->\n+0000ef90: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000efa0: 6373 5f67 6d78 6c69 623c 2f74 6974 6c65 cs_gmxlib</title\n+0000efb0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+0000efc0: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n+0000efd0: 6662 6622 2064 3d22 4d31 3235 382e 3936 fbf\" d=\"M1258.96\n+0000efe0: 2c2d 3233 312e 3432 4331 3236 362e 3236 ,-231.42C1266.26\n+0000eff0: 2c2d 3234 362e 3434 2031 3237 392e 3132 ,-246.44 1279.12\n+0000f000: 2c2d 3237 322e 3437 2031 3239 312c 2d32 ,-272.47 1291,-2\n+0000f010: 3934 2e33 3520 3133 3638 2e31 322c 2d34 94.35 1368.12,-4\n+0000f020: 3336 2e34 3320 3133 3737 2e39 362c 2d34 36.43 1377.96,-4\n+0000f030: 3738 2e36 3620 3134 3734 2c2d 3630 382e 78.66 1474,-608.\n+0000f040: 3720 3134 3936 2e35 392c 2d36 3339 2e32 7 1496.59,-639.2\n+0000f050: 3820 3135 3035 2e35 342c 2d36 3434 2e32 8 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2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+0000f150: 7372 635f 6772 6f6d 6163 735f 7075 6c6c src_gromacs_pull\n+0000f160: 696e 6726 2334 353b 2667 743b 6d6f 6475 ing->modu\n+0000f170: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n+0000f180: 696c 6569 6f20 2d2d 3e0a 3c67 2069 643d ileio -->.<g id=\n+0000f190: 2265 6467 6539 3322 2063 6c61 7373 3d22 \"edge93\" class=\"\n+0000f1a0: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n+0000f1b0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000f1c0: 5f70 756c 6c69 6e67 2623 3435 3b26 6774 _pulling->\n+0000f1d0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0000f1e0: 6163 735f 6669 6c65 696f 3c2f 7469 746c acs_fileio</titl\n+0000f1f0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0000f200: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n+0000f210: 6266 6266 2220 643d 224d 3132 3233 2e33 bfbf\" d=\"M1223.3\n+0000f220: 332c 2d32 3232 2e31 3443 3131 3930 2e32 3,-222.14C1190.2\n+0000f230: 2c2d 3232 362e 3932 2031 3133 362e 3434 ,-226.92 1136.44\n+0000f240: 2c2d 3233 382e 3737 2031 3130 302c 2d32 ,-238.77 1100,-2\n+0000f250: 3637 2e34 3820 3130 3332 2e38 382c 2d33 67.48 1032.88,-3\n+0000f260: 3230 2e33 3620 3931 312e 3339 2c2d 3536 20.36 911.39,-56\n+0000f270: 322e 3131 2038 3735 2e33 352c 2d36 3335 2.11 875.35,-635\n+0000f280: 2e37 3722 2f3e 0a3c 706f 6c79 676f 6e20 .77\"/>.<polygon \n+0000f290: 6669 6c6c 3d22 2362 6662 6662 6622 2073 fill=\"#bfbfbf\" s\n+0000f2a0: 7472 6f6b 653d 2223 6266 6266 6266 2220 troke=\"#bfbfbf\" \n+0000f2b0: 706f 696e 7473 3d22 3837 322e 3038 2c2d points=\"872.08,-\n+0000f2c0: 3633 342e 3439 2038 3730 2e38 342c 2d36 634.49 870.84,-6\n+0000f2d0: 3435 2e30 3120 3837 382e 3337 2c2d 3633 45.01 878.37,-63\n+0000f2e0: 372e 3536 2038 3732 2e30 382c 2d36 3334 7.56 872.08,-634\n+0000f2f0: 2e34 3922 2f3e 0a3c 2f67 3e0a 3c21 2d2d .49\"/>.</g>.<!--\n+0000f300: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+0000f310: 6163 735f 7075 6c6c 696e 6726 2334 353b acs_pulling-\n+0000f320: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000f330: 726f 6d61 6373 5f6d 6472 756e 7574 696c romacs_mdrunutil\n+0000f340: 6974 7920 2d2d 3e0a 3c67 2069 643d 2265 ity -->.<g id=\"e\n+0000f350: 6467 6539 3622 2063 6c61 7373 3d22 6564 dge96\" class=\"ed\n+0000f360: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+0000f370: 6c65 5f73 7263 5f67 726f 6d61 6373 5f70 le_src_gromacs_p\n+0000f380: 756c 6c69 6e67 2623 3435 3b26 6774 3b6d ulling->m\n+0000f390: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000f3a0: 735f 6d64 7275 6e75 7469 6c69 7479 3c2f s_mdrunutility</\n+0000f3b0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+0000f3c0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+0000f3d0: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n+0000f3e0: 2d64 6173 6861 7272 6179 3d22 352c 3222 -dasharray=\"5,2\"\n+0000f3f0: 2064 3d22 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.17\"/>.</g>.<!--\n+0000f4e0: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+0000f4f0: 6163 735f 7075 6c6c 696e 6726 2334 353b acs_pulling-\n+0000f500: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000f510: 726f 6d61 6373 5f63 6f6d 6d61 6e64 6c69 romacs_commandli\n+0000f520: 6e65 202d 2d3e 0a3c 6720 6964 3d22 6564 ne -->.<g id=\"ed\n+0000f530: 6765 3931 2220 636c 6173 733d 2265 6467 ge91\" class=\"edg\n+0000f540: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n+0000f550: 655f 7372 635f 6772 6f6d 6163 735f 7075 e_src_gromacs_pu\n+0000f560: 6c6c 696e 6726 2334 353b 2667 743b 6d6f lling->mo\n+0000f570: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000f580: 5f63 6f6d 6d61 6e64 6c69 6e65 3c2f 7469 _commandline</ti\n+0000f590: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+0000f5a0: 226e 6f6e 6522 2073 7472 6f6b 653d 2262 \"none\" stroke=\"b\n+0000f5b0: 6c61 636b 2220 7374 726f 6b65 2d64 6173 lack\" stroke-das\n+0000f5c0: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+0000f5d0: 4d31 3232 352e 3638 2c2d 3232 342e 3833 M1225.68,-224.83\n+0000f5e0: 4331 3230 302e 3633 2c2d 3233 312e 3338 C1200.63,-231.38\n+0000f5f0: 2031 3136 332e 392c 2d32 3434 2e32 3920 1163.9,-244.29 \n+0000f600: 3131 3430 2c2d 3236 372e 3438 2031 3131 1140,-267.48 111\n+0000f610: 332e 3531 2c2d 3239 332e 3138 2031 3130 3.51,-293.18 110\n+0000f620: 352c 2d33 3035 2e38 3820 3131 3035 2c2d 5,-305.88 1105,-\n+0000f630: 3334 322e 3739 2031 3130 352c 2d34 3037 342.79 1105,-407\n+0000f640: 2e36 3620 3131 3035 2c2d 3430 372e 3636 .66 1105,-407.66\n+0000f650: 2031 3130 352c 2d34 3037 2e36 3620 3131 1105,-407.66 11\n+0000f660: 3035 2c2d 3532 362e 3634 2031 3036 322e 05,-526.64 1062.\n+0000f670: 3232 2c2d 3539 312e 3234 2031 3135 302c 22,-591.24 1150,\n+0000f680: 2d36 3731 2e35 3720 3131 3731 2e36 362c -671.57 1171.66,\n+0000f690: 2d36 3931 2e34 2031 3230 322e 3138 2c2d -691.4 1202.18,-\n+0000f6a0: 3730 332e 3332 2031 3232 382e 322c 2d37 703.32 1228.2,-7\n+0000f6b0: 3130 2e33 3822 2f3e 0a3c 706f 6c79 676f 10.38\"/>.<polygo\n+0000f6c0: 6e20 6669 6c6c 3d22 626c 6163 6b22 2073 n fill=\"black\" s\n+0000f6d0: 7472 6f6b 653d 2262 6c61 636b 2220 706f troke=\"black\" po\n+0000f6e0: 696e 7473 3d22 3132 3237 2e33 372c 2d37 ints=\"1227.37,-7\n+0000f6f0: 3133 2e37 3820 3132 3337 2e39 332c 2d37 13.78 1237.93,-7\n+0000f700: 3132 2e38 3520 3132 3239 2e31 2c2d 3730 12.85 1229.1,-70\n+0000f710: 3720 3132 3237 2e33 372c 2d37 3133 2e37 7 1227.37,-713.7\n+0000f720: 3822 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 8\"/>.</g>.<!-- m\n+0000f730: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000f740: 735f 7075 6c6c 696e 6726 2334 353b 2667 s_pulling-&g\n+0000f750: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0000f760: 6d61 6373 5f6d 6474 7970 6573 202d 2d3e macs_mdtypes -->\n+0000f770: 0a3c 6720 6964 3d22 6564 6765 3937 2220 .<g id=\"edge97\" \n+0000f780: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+0000f790: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+0000f7a0: 6772 6f6d 6163 735f 7075 6c6c 696e 6726 gromacs_pulling&\n+0000f7b0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0000f7c0: 7263 5f67 726f 6d61 6373 5f6d 6474 7970 rc_gromacs_mdtyp\n+0000f7d0: 6573 3c2f 7469 746c 653e 0a3c 7061 7468 es....\n+0000f9c0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .\n+0000fa00: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0000fa10: 7263 5f67 726f 6d61 6373 5f70 6263 7574 rc_gromacs_pbcut\n+0000fa20: 696c 3c2f 7469 746c 653e 0a3c 656c 6c69 il.\n+0000fa80: 0a3c 7465 7874 2074 6578 742d 616e 6368 .pbcuti\n+0000fae0: 6c3c 2f74 6578 743e 0a3c 2f67 3e0a 3c21 l....modul\n+0000fb60: 655f 7372 635f 6772 6f6d 6163 735f 7062 e_src_gromacs_pb\n+0000fb70: 6375 7469 6c26 2334 353b 2667 743b 6d6f cutil->mo\n+0000fb80: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000fb90: 5f67 7075 5f75 7469 6c73 3c2f 7469 746c _gpu_utils</titl\n+0000fba0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0000fbb0: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n+0000fbc0: 6266 6266 2220 643d 224d 3232 3132 2e33 bfbf\" d=\"M2212.3\n+0000fbd0: 332c 2d35 3831 2e39 3543 3232 3038 2e37 3,-581.95C2208.7\n+0000fbe0: 372c 2d35 3734 2e31 3920 3232 3034 2e30 7,-574.19 2204.0\n+0000fbf0: 362c 2d35 3633 2e39 3720 3231 3939 2e38 6,-563.97 2199.8\n+0000fc00: 392c 2d35 3534 2e39 222f 3e0a 3c70 6f6c 9,-554.9\"/>.<pol\n+0000fc10: 7967 6f6e 2066 696c 6c3d 2223 6266 6266 ygon fill=\"#bfbf\n+0000fc20: 6266 2220 7374 726f 6b65 3d22 2362 6662 bf\" stroke=\"#bfb\n+0000fc30: 6662 6622 2070 6f69 6e74 733d 2232 3230 fbf\" points=\"220\n+0000fc40: 332e 3032 2c2d 3535 332e 3332 2032 3139 3.02,-553.32 219\n+0000fc50: 352e 3636 2c2d 3534 352e 3720 3231 3936 5.66,-545.7 2196\n+0000fc60: 2e36 362c 2d35 3536 2e32 3420 3232 3033 .66,-556.24 2203\n+0000fc70: 2e30 322c 2d35 3533 2e33 3222 2f3e 0a3c .02,-553.32\"/>.<\n+0000fc80: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+0000fc90: 7372 635f 6772 6f6d 6163 735f 6e62 6e78 src_gromacs_nbnx\n+0000fca0: 6d26 2334 353b 2667 743b 6d6f 6475 6c65 m->module\n+0000fcb0: 5f73 7263 5f67 726f 6d61 6373 5f64 6f6d _src_gromacs_dom\n+0000fcc0: 6465 6320 2d2d 3e0a 3c67 2069 643d 2265 dec -->.<g id=\"e\n+0000fcd0: 6467 6531 3031 2220 636c 6173 733d 2265 dge101\" class=\"e\n+0000fce0: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+0000fcf0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000fd00: 6e62 6e78 6d26 2334 353b 2667 743b 6d6f nbnxm->mo\n+0000fd10: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000fd20: 5f64 6f6d 6465 633c 2f74 6974 6c65 3e0a _domdec.\n+0000fd30: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....modul\n+0000fec0: 655f 7372 635f 6772 6f6d 6163 735f 6e62 e_src_gromacs_nb\n+0000fed0: 6e78 6d26 2334 353b 2667 743b 6d6f 6475 nxm->modu\n+0000fee0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+0000fef0: 646c 6962 3c2f 7469 746c 653e 0a3c 7061 dlib.....<\n+00010050: 6720 6964 3d22 6564 6765 3130 3422 2063 g id=\"edge104\" c\n+00010060: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00010080: 726f 6d61 6373 5f6e 626e 786d 2623 3435 romacs_nbnxm-\n+00010090: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+000100a0: 6772 6f6d 6163 735f 676d 786c 6962 3c2f gromacs_gmxlib..\n+000101c0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module_src_grom\n+00010240: 6163 735f 6e62 6e78 6d26 2334 353b 2667 acs_nbnxm-&g\n+00010250: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00010260: 6d61 6373 5f68 6172 6477 6172 653c 2f74 macs_hardware......modu\n+000103e0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6e le_src_gromacs_n\n+000103f0: 626e 786d 2623 3435 3b26 6774 3b6d 6f64 bnxm->mod\n+00010400: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00010410: 6d64 7479 7065 733c 2f74 6974 6c65 3e0a mdtypes.\n+00010420: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ...<\n+000105b0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+000105c0: 726f 6d61 6373 5f6e 626e 786d 2623 3435 romacs_nbnxm-\n+000105d0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+000105e0: 6772 6f6d 6163 735f 6c69 7374 6564 5f66 gromacs_listed_f\n+000105f0: 6f72 6365 7320 2d2d 3e0a 3c67 2069 643d orces -->..m\n+00010620: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00010630: 735f 6e62 6e78 6d26 2334 353b 2667 743b s_nbnxm->\n+00010640: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00010650: 6373 5f6c 6973 7465 645f 666f 7263 6573 cs_listed_forces\n+00010660: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module\n+000107d0: 5f73 7263 5f67 726f 6d61 6373 5f6e 626e _src_gromacs_nbn\n+000107e0: 786d 2623 3435 3b26 6774 3b6d 6f64 756c xm->modul\n+000107f0: 655f 7372 635f 6772 6f6d 6163 735f 6577 e_src_gromacs_ew\n+00010800: 616c 643c 2f74 6974 6c65 3e0a 3c70 6174 ald....\n+000109d0: 0a3c 6720 6964 3d22 6564 6765 3130 3022 ..<\n+000109f0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00010a00: 5f67 726f 6d61 6373 5f6e 626e 786d 2623 _gromacs_nbnxm&#\n+00010a10: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00010a20: 635f 6772 6f6d 6163 735f 6770 755f 7574 c_gromacs_gpu_ut\n+00010a30: 696c 733c 2f74 6974 6c65 3e0a 3c70 6174 ils.....\n+00010b50: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+00010b60: 7263 5f67 726f 6d61 6373 5f74 6f6f 6c73 rc_gromacs_tools\n+00010b70: 3c2f 7469 746c 653e 0a3c 656c 6c69 7073 ..tools....module_src_grom\n+00010cb0: 6163 735f 746f 6f6c 7326 2334 353b 2667 acs_tools-&g\n+00010cc0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00010cd0: 6d61 6373 5f6d 646c 6962 3c2f 7469 746c macs_mdlib......module_src_gr\n+00010e90: 6f6d 6163 735f 746f 6f6c 7326 2334 353b omacs_tools-\n+00010ea0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00010eb0: 726f 6d61 6373 5f67 6d78 6c69 623c 2f74 romacs_gmxlib......modul\n+000110d0: 655f 7372 635f 6772 6f6d 6163 735f 746f e_src_gromacs_to\n+000110e0: 6f6c 7326 2334 353b 2667 743b 6d6f 6475 ols->modu\n+000110f0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n+00011100: 696c 6569 6f3c 2f74 6974 6c65 3e0a 3c70 ileio......\n+000112b0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000112c0: 6373 5f74 6f6f 6c73 2623 3435 3b26 6774 cs_tools->\n+000112d0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+000112e0: 6163 735f 7472 616a 6563 746f 7279 3c2f acs_trajectory</\n+000112f0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00011300: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00011310: 2223 6266 6266 6266 2220 643d 224d 3131 \"#bfbfbf\" d=\"M11\n+00011320: 3831 2c2d 3132 3233 2e31 3643 3130 3330 81,-1223.16C1030\n+00011330: 2e34 322c 2d31 3232 332e 3538 2032 3936 .42,-1223.58 296\n+00011340: 2e36 342c 2d31 3231 362e 3931 2031 3732 .64,-1216.91 172\n+00011350: 2c2d 3130 3438 2e37 3920 3637 2e37 312c ,-1048.79 67.71,\n+00011360: 2d39 3038 2e31 3220 3232 362e 3532 2c2d -908.12 226.52,-\n+00011370: 3638 342e 3832 2032 3830 2e32 372c 2d36 684.82 280.27,-6\n+00011380: 3136 2e36 3822 2f3e 0a3c 706f 6c79 676f 16.68\"/>.<polygo\n+00011390: 6e20 6669 6c6c 3d22 2362 6662 6662 6622 n fill=\"#bfbfbf\"\n+000113a0: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+000113b0: 2220 706f 696e 7473 3d22 3238 332e 3333 \" points=\"283.33\n+000113c0: 2c2d 3631 382e 3435 2032 3836 2e38 342c ,-618.45 286.84,\n+000113d0: 2d36 3038 2e34 3620 3237 372e 3836 2c2d -608.46 277.86,-\n+000113e0: 3631 342e 3038 2032 3833 2e33 332c 2d36 614.08 283.33,-6\n+000113f0: 3138 2e34 3522 2f3e 0a3c 2f67 3e0a 3c21 18.45\"/>.</g>.<!\n+00011400: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+00011410: 6f6d 6163 735f 746f 6f6c 7326 2334 353b omacs_tools-\n+00011420: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00011430: 726f 6d61 6373 5f72 616e 646f 6d20 2d2d romacs_random --\n+00011440: 3e0a 3c67 2069 643d 2265 6467 6531 3136 >.<g id=\"edge116\n+00011450: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n+00011460: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+00011470: 635f 6772 6f6d 6163 735f 746f 6f6c 7326 c_gromacs_tools&\n+00011480: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00011490: 7263 5f67 726f 6d61 6373 5f72 616e 646f rc_gromacs_rando\n+000114a0: 6d3c 2f74 6974 6c65 3e0a 3c70 6174 6820 m.....\n+000116c0: 3c67 2069 643d 2265 6467 6531 3037 2220 .module_src_\n+000116f0: 6772 6f6d 6163 735f 746f 6f6c 7326 2334 gromacs_tools\n+00011700: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00011710: 5f67 726f 6d61 6373 5f63 6f6d 6d61 6e64 _gromacs_command\n+00011720: 6c69 6e65 3c2f 7469 746c 653e 0a3c 7061 line...\n+00011880: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...modul\n+000118f0: 655f 7372 635f 6772 6f6d 6163 735f 746f e_src_gromacs_to\n+00011900: 6f6c 7326 2334 353b 2667 743b 6d6f 6475 ols->modu\n+00011910: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00011920: 6474 7970 6573 3c2f 7469 746c 653e 0a3c dtypes.<\n+00011930: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00011940: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+00011950: 2220 643d 224d 3132 3334 2e35 382c 2d31 \" d=\"M1234.58,-1\n+00011960: 3232 302e 3932 4331 3332 352e 3931 2c2d 220.92C1325.91,-\n+00011970: 3132 3133 2e33 2031 3632 342e 342c 2d31 1213.3 1624.4,-1\n+00011980: 3138 332e 3139 2031 3638 312c 2d31 3131 183.19 1681,-111\n+00011990: 312e 3636 2031 3639 322e 3537 2c2d 3130 1.66 1692.57,-10\n+000119a0: 3937 2e30 3420 3136 3934 2e34 312c 2d31 97.04 1694.41,-1\n+000119b0: 3037 352e 3620 3136 3933 2e37 342c 2d31 075.6 1693.74,-1\n+000119c0: 3035 392e 3333 222f 3e0a 3c70 6f6c 7967 059.33\"/>.....m\n+00011ab0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00011ac0: 735f 746f 6f6c 7326 2334 353b 2667 743b s_tools->\n+00011ad0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00011ae0: 6373 5f6d 6472 756e 3c2f 7469 746c 653e cs_mdrun\n+00011af0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......mo\n+00011ce0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00011cf0: 5f74 6f6f 6c73 2623 3435 3b26 6774 3b6d _tools->m\n+00011d00: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00011d10: 735f 6c69 7374 6564 5f66 6f72 6365 733c s_listed_forces<\n+00011d20: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00011d30: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00011d40: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+00011d50: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+00011d60: 2220 643d 224d 3132 3335 2e31 352c 2d31 \" d=\"M1235.15,-1\n+00011d70: 3232 322e 3333 4331 3338 392e 3433 2c2d 222.33C1389.43,-\n+00011d80: 3132 3138 2e33 3520 3231 3439 2c2d 3131 1218.35 2149,-11\n+00011d90: 3933 2e39 3720 3231 3439 2c2d 3130 3939 93.97 2149,-1099\n+00011da0: 2e32 3320 3231 3439 2c2d 3130 3939 2e32 .23 2149,-1099.2\n+00011db0: 3320 3231 3439 2c2d 3130 3939 2e32 3320 3 2149,-1099.23 \n+00011dc0: 3231 3439 2c2d 3130 3334 2e33 3620 3231 2149,-1034.36 21\n+00011dd0: 3439 2c2d 3130 3130 2e37 3220 3139 3930 49,-1010.72 1990\n+00011de0: 2e32 372c 2d36 3634 2e39 3120 3139 3738 .27,-664.91 1978\n+00011df0: 2c2d 3634 342e 3720 3139 3637 2e33 332c ,-644.7 1967.33,\n+00011e00: 2d36 3237 2e31 3420 3139 3539 2e34 372c -627.14 1959.47,\n+00011e10: 2d36 3236 2e33 3820 3139 3439 2c2d 3630 -626.38 1949,-60\n+00011e20: 382e 3720 3139 3131 2e36 2c2d 3534 352e 8.7 1911.6,-545.\n+00011e30: 3537 2031 3931 342e 362c 2d35 3233 2e36 57 1914.6,-523.6\n+00011e40: 3720 3138 3836 2c2d 3435 362e 3039 2031 7 1886,-456.09 1\n+00011e50: 3838 322e 3334 2c2d 3434 372e 3435 2031 882.34,-447.45 1\n+00011e60: 3837 382e 3235 2c2d 3433 372e 3937 2031 878.25,-437.97 1\n+00011e70: 3837 342e 3636 2c2d 3432 392e 3731 222f 874.66,-429.71\"/\n+00011e80: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n+00011e90: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n+00011ea0: 3d22 2332 3832 6663 6322 2070 6f69 6e74 =\"#282fcc\" point\n+00011eb0: 733d 2231 3837 372e 3739 2c2d 3432 382e s=\"1877.79,-428.\n+00011ec0: 3134 2031 3837 302e 3539 2c2d 3432 302e 14 1870.59,-420.\n+00011ed0: 3338 2031 3837 312e 3338 2c2d 3433 302e 38 1871.38,-430.\n+00011ee0: 3934 2031 3837 372e 3739 2c2d 3432 382e 94 1877.79,-428.\n+00011ef0: 3134 222f 3e0a 3c2f 673e 0a3c 212d 2d20 14\"/>.</g>.<!-- \n+00011f00: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00011f10: 6373 5f74 6f6f 6c73 2623 3435 3b26 6774 cs_tools->\n+00011f20: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00011f30: 6163 735f 6577 616c 6420 2d2d 3e0a 3c67 acs_ewald -->.<g\n+00011f40: 2069 643d 2265 6467 6531 3132 2220 636c id=\"edge112\" cl\n+00011f50: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+00011f60: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+00011f70: 6f6d 6163 735f 746f 6f6c 7326 2334 353b omacs_tools-\n+00011f80: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00011f90: 726f 6d61 6373 5f65 7761 6c64 3c2f 7469 romacs_ewald</ti\n+00011fa0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+00011fb0: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+00011fc0: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n+00011fd0: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n+00011fe0: 3d22 4d31 3233 342e 3739 2c2d 3132 3231 =\"M1234.79,-1221\n+00011ff0: 2e38 3143 3133 3336 2e34 2c2d 3132 3137 .81C1336.4,-1217\n+00012000: 2e33 3320 3137 3037 2e38 2c2d 3132 3030 .33 1707.8,-1200\n+00012010: 2e30 3720 3230 3133 2c2d 3131 3734 2e35 .07 2013,-1174.5\n+00012020: 3320 3231 3436 2e30 332c 2d31 3136 332e 3 2146.03,-1163.\n+00012030: 3420 3236 3039 2c2d 3132 3332 2e37 3220 4 2609,-1232.72 \n+00012040: 3236 3039 2c2d 3130 3939 2e32 3320 3236 2609,-1099.23 26\n+00012050: 3039 2c2d 3130 3939 2e32 3320 3236 3039 09,-1099.23 2609\n+00012060: 2c2d 3130 3939 2e32 3320 3236 3039 2c2d ,-1099.23 2609,-\n+00012070: 3834 352e 3735 2032 3630 392c 2d36 3530 845.75 2609,-650\n+00012080: 2e32 3320 3235 3639 2c2d 3630 332e 3137 .23 2569,-603.17\n+00012090: 2032 3536 392c 2d34 3037 2e36 3620 3235 2569,-407.66 25\n+000120a0: 3639 2c2d 3430 372e 3636 2032 3536 392c 69,-407.66 2569,\n+000120b0: 2d34 3037 2e36 3620 3235 3639 2c2d 3237 -407.66 2569,-27\n+000120c0: 392e 3932 2032 3536 392c 2d32 3038 2e31 9.92 2569,-208.1\n+000120d0: 3520 3234 3732 2e32 332c 2d31 3735 2e36 5 2472.23,-175.6\n+000120e0: 3720 3234 3137 2e35 352c 2d31 3633 2e30 7 2417.55,-163.0\n+000120f0: 3422 2f3e 0a3c 706f 6c79 676f 6e20 6669 4\"/>.<polygon fi\n+00012100: 6c6c 3d22 2332 3832 6663 6322 2073 7472 ll=\"#282fcc\" str\n+00012110: 6f6b 653d 2223 3238 3266 6363 2220 706f oke=\"#282fcc\" po\n+00012120: 696e 7473 3d22 3234 3138 2e30 362c 2d31 ints=\"2418.06,-1\n+00012130: 3539 2e35 3720 3234 3037 2e35 342c 2d31 59.57 2407.54,-1\n+00012140: 3630 2e38 3420 3234 3136 2e35 352c 2d31 60.84 2416.55,-1\n+00012150: 3636 2e34 3120 3234 3138 2e30 362c 2d31 66.41 2418.06,-1\n+00012160: 3539 2e35 3722 2f3e 0a3c 2f67 3e0a 3c21 59.57\"/>.</g>.<!\n+00012170: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+00012180: 6f6d 6163 735f 746f 6f6c 7326 2334 353b omacs_tools-\n+00012190: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+000121a0: 726f 6d61 6373 5f66 6674 202d 2d3e 0a3c romacs_fft -->.<\n+000121b0: 6720 6964 3d22 6564 6765 3131 3322 2063 g id=\"edge113\" c\n+000121c0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n+000121d0: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+000121e0: 726f 6d61 6373 5f74 6f6f 6c73 2623 3435 romacs_tools-\n+000121f0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00012200: 6772 6f6d 6163 735f 6666 743c 2f74 6974 gromacs_fft</tit\n+00012210: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00012220: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n+00012230: 6662 6662 6622 2064 3d22 4d31 3138 312e fbfbf\" d=\"M1181.\n+00012240: 3133 2c2d 3132 3232 2e33 3843 3130 3135 13,-1222.38C1015\n+00012250: 2e35 382c 2d31 3231 382e 3637 2031 3339 .58,-1218.67 139\n+00012260: 2e32 372c 2d31 3139 372e 3938 2038 382c .27,-1197.98 88,\n+00012270: 2d31 3137 342e 3533 2034 362e 3137 2c2d -1174.53 46.17,-\n+00012280: 3131 3535 2e34 2031 372c 2d31 3134 352e 1155.4 17,-1145.\n+00012290: 3233 2031 372c 2d31 3039 392e 3233 2031 23 17,-1099.23 1\n+000122a0: 372c 2d31 3039 392e 3233 2031 372c 2d31 7,-1099.23 17,-1\n+000122b0: 3039 392e 3233 2031 372c 2d32 3137 2e30 099.23 17,-217.0\n+000122c0: 3520 3137 2c2d 3138 302e 3134 2032 332e 5 17,-180.14 23.\n+000122d0: 3339 2c2d 3136 352e 3036 2035 322c 2d31 39,-165.06 52,-1\n+000122e0: 3431 2e37 3420 3130 302e 3239 2c2d 3130 41.74 100.29,-10\n+000122f0: 322e 3338 2031 3735 2e30 382c 2d39 332e 2.38 175.08,-93.\n+00012300: 3936 2032 3139 2e37 322c 2d39 322e 3733 96 219.72,-92.73\n+00012310: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n+00012320: 6c3d 2223 6266 6266 6266 2220 7374 726f l=\"#bfbfbf\" stro\n+00012330: 6b65 3d22 2362 6662 6662 6622 2070 6f69 ke=\"#bfbfbf\" poi\n+00012340: 6e74 733d 2232 3139 2e39 312c 2d39 362e nts=\"219.91,-96.\n+00012350: 3232 2032 3239 2e38 352c 2d39 322e 3536 22 229.85,-92.56\n+00012360: 2032 3139 2e37 392c 2d38 392e 3232 2032 219.79,-89.22 2\n+00012370: 3139 2e39 312c 2d39 362e 3232 222f 3e0a 19.91,-96.22\"/>.\n+00012380: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+00012390: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+000123a0: 7072 6570 726f 6365 7373 202d 2d3e 0a3c preprocess -->.<\n+000123b0: 6720 6964 3d22 6e6f 6465 3436 2220 636c g id=\"node46\" cl\n+000123c0: 6173 733d 226e 6f64 6522 3e0a 3c74 6974 ass=\"node\">.<tit\n+000123d0: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+000123e0: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n+000123f0: 6573 733c 2f74 6974 6c65 3e0a 3c65 6c6c ess..gmxpr\n+000124b0: 6570 726f 6365 7373 3c2f 7465 7874 3e0a eprocess.\n+000124c0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ..\n+00012510: 3c67 2069 643d 2265 6467 6531 3137 2220 .module_src_\n+00012540: 6772 6f6d 6163 735f 746f 6f6c 7326 2334 gromacs_tools\n+00012550: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00012560: 5f67 726f 6d61 6373 5f67 6d78 7072 6570 _gromacs_gmxprep\n+00012570: 726f 6365 7373 3c2f 7469 746c 653e 0a3c rocess.<\n+00012580: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00012590: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+000125a0: 2220 643d 224d 3132 3330 2e36 312c 2d31 \" d=\"M1230.61,-1\n+000125b0: 3231 362e 3232 4331 3236 332e 3734 2c2d 216.22C1263.74,-\n+000125c0: 3132 3036 2e33 3320 3133 3236 2e31 332c 1206.33 1326.13,\n+000125d0: 2d31 3138 372e 3732 2031 3336 382e 3337 -1187.72 1368.37\n+000125e0: 2c2d 3131 3735 2e31 3122 2f3e 0a3c 706f ,-1175.11\"/>....\n+00012690: 3c67 2069 643d 226e 6f64 6532 3522 2063 .module_src_g\n+000126c0: 726f 6d61 6373 5f72 6573 7472 6169 6e74 romacs_restraint\n+000126d0: 3c2f 7469 746c 653e 0a3c 6720 6964 3d22 ..\n+00012740: 3c65 6c6c 6970 7365 2066 696c 6c3d 226e .rest\n+000127f0: 7261 696e 743c 2f74 6578 743e 0a3c 2f61 raint......module_\n+00012880: 7372 635f 6772 6f6d 6163 735f 7265 7374 src_gromacs_rest\n+00012890: 7261 696e 7426 2334 353b 2667 743b 6d6f raint->mo\n+000128a0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000128b0: 5f64 6f6d 6465 633c 2f74 6974 6c65 3e0a _domdec.\n+000128c0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 \n+00012a10: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module_src_grom\n+00012d20: 6163 735f 7265 7374 7261 696e 7426 2334 acs_restraint\n+00012d30: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00012d40: 5f67 726f 6d61 6373 5f6d 6474 7970 6573 _gromacs_mdtypes\n+00012d50: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......m\n+00013070: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00013080: 735f 676d 7861 6e61 3c2f 7469 746c 653e s_gmxana\n+00013090: 0a3c 656c 6c69 7073 6520 6669 6c6c 3d22 ..\n+00013140: 676d 7861 6e61 3c2f 7465 7874 3e0a 3c2f gmxana....mod\n+000131c0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000131d0: 676d 7861 6e61 2623 3435 3b26 6774 3b6d gmxana->m\n+000131e0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000131f0: 735f 6d64 7370 616e 3c2f 7469 746c 653e s_mdspan\n+00013200: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_\n+00013410: 7372 635f 6772 6f6d 6163 735f 676d 7861 src_gromacs_gmxa\n+00013420: 6e61 2623 3435 3b26 6774 3b6d 6f64 756c na->modul\n+00013430: 655f 7372 635f 6772 6f6d 6163 735f 7374 e_src_gromacs_st\n+00013440: 6174 6973 7469 6373 3c2f 7469 746c 653e atistics\n+00013450: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..<\n+00013570: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+00013580: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+00013590: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+000135a0: 3937 342e 3936 2c2d 3734 342e 3037 2039 974.96,-744.07 9\n+000135b0: 3738 2e36 2c2d 3733 342e 3132 2039 3639 78.6,-734.12 969\n+000135c0: 2e35 352c 2d37 3339 2e36 3320 3937 342e .55,-739.63 974.\n+000135d0: 3936 2c2d 3734 342e 3037 222f 3e0a 3c2f 96,-744.07\"/>....modu\n+00013650: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+00013660: 6d78 616e 6126 2334 353b 2667 743b 6d6f mxana->mo\n+00013670: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00013680: 5f6d 646c 6962 3c2f 7469 746c 653e 0a3c _mdlib.<\n+00013690: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+000136a0: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+000136b0: 2220 643d 224d 3933 392e 3734 2c2d 3130 \" d=\"M939.74,-10\n+000136c0: 3835 2e33 3243 3936 382e 3735 2c2d 3130 85.32C968.75,-10\n+000136d0: 3533 2e32 3720 3130 3437 2e35 372c 2d39 53.27 1047.57,-9\n+000136e0: 3637 2e30 3520 3130 3633 2c2d 3935 392e 67.05 1063,-959.\n+000136f0: 3035 2031 3130 392e 3339 2c2d 3933 3520 05 1109.39,-935 \n+00013700: 3132 3631 2e30 322c 2d39 3139 2e36 3720 1261.02,-919.67 \n+00013710: 3133 3332 2e37 342c 2d39 3133 2e36 222f 1332.74,-913.6\"/\n+00013720: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >....\n+000137e0: 3c67 2069 643d 2265 6467 6531 3333 2220 .module_src_\n+00013810: 6772 6f6d 6163 735f 676d 7861 6e61 2623 gromacs_gmxana&#\n+00013820: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00013830: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n+00013840: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .\n+000138e0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ....<\n+000139a0: 6720 6964 3d22 6564 6765 3132 3422 2063 g id=\"edge124\" c\n+000139b0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+000139d0: 726f 6d61 6373 5f67 6d78 616e 6126 2334 romacs_gmxana\n+000139e0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+000139f0: 5f67 726f 6d61 6373 5f66 696c 6569 6f3c _gromacs_fileio<\n+00013a00: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>..<\n+00013ae0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+00013af0: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+00013b00: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+00013b10: 3832 392e 3635 2c2d 3636 362e 3732 2038 829.65,-666.72 8\n+00013b20: 3339 2e31 332c 2d36 3631 2e39 3920 3832 39.13,-661.99 82\n+00013b30: 382e 3737 2c2d 3635 392e 3738 2038 3239 8.77,-659.78 829\n+00013b40: 2e36 352c 2d36 3636 2e37 3222 2f3e 0a3c .65,-666.72\"/>.<\n+00013b50: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module_src_gro\n+00013bd0: 6d61 6373 5f67 6d78 616e 6126 2334 353b macs_gmxana-\n+00013be0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00013bf0: 726f 6d61 6373 5f74 7261 6a65 6374 6f72 romacs_trajector\n+00013c00: 793c 2f74 6974 6c65 3e0a 3c70 6174 6820 y...\n+00013d60: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_\n+00013de0: 7372 635f 6772 6f6d 6163 735f 676d 7861 src_gromacs_gmxa\n+00013df0: 6e61 2623 3435 3b26 6774 3b6d 6f64 756c na->modul\n+00013e00: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n+00013e10: 7272 656c 6174 696f 6e66 756e 6374 696f rrelationfunctio\n+00013e20: 6e73 3c2f 7469 746c 653e 0a3c 7061 7468 ns..<\n+00013f20: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+00013f30: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+00013f40: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+00013f50: 3536 302e 3332 2c2d 3830 352e 3239 2035 560.32,-805.29 5\n+00013f60: 3533 2e31 2c2d 3739 372e 3535 2035 3533 53.1,-797.55 553\n+00013f70: 2e39 322c 2d38 3038 2e31 3120 3536 302e .92,-808.11 560.\n+00013f80: 3332 2c2d 3830 352e 3239 222f 3e0a 3c2f 32,-805.29\"/>....mod\n+00014000: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00014010: 676d 7861 6e61 2623 3435 3b26 6774 3b6d gmxana->m\n+00014020: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00014030: 735f 7261 6e64 6f6d 3c2f 7469 746c 653e s_random\n+00014040: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......modul\n+00014240: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n+00014250: 7861 6e61 2623 3435 3b26 6774 3b6d 6f64 xana->mod\n+00014260: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00014270: 636f 6d6d 616e 646c 696e 653c 2f74 6974 commandline</tit\n+00014280: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00014290: 6e6f 6e65 2220 7374 726f 6b65 3d22 626c none\" stroke=\"bl\n+000142a0: 6163 6b22 2073 7472 6f6b 652d 6461 7368 ack\" stroke-dash\n+000142b0: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n+000142c0: 3933 362e 3137 2c2d 3130 3834 2e37 3343 936.17,-1084.73C\n+000142d0: 3935 302e 3835 2c2d 3130 3539 2e36 3420 950.85,-1059.64 \n+000142e0: 3938 362e 3035 2c2d 3130 3031 2e39 2031 986.05,-1001.9 1\n+000142f0: 3032 332c 2d39 3539 2e30 3520 3131 3030 023,-959.05 1100\n+00014300: 2e34 332c 2d38 3639 2e32 3520 3132 3039 .43,-869.25 1209\n+00014310: 2e33 332c 2d37 3738 2e34 3820 3132 3536 .33,-778.48 1256\n+00014320: 2e35 392c 2d37 3430 2e35 222f 3e0a 3c70 .59,-740.5\"/>.<p\n+00014330: 6f6c 7967 6f6e 2066 696c 6c3d 2262 6c61 olygon fill=\"bla\n+00014340: 636b 2220 7374 726f 6b65 3d22 626c 6163 ck\" stroke=\"blac\n+00014350: 6b22 2070 6f69 6e74 733d 2231 3235 392e k\" points=\"1259.\n+00014360: 3035 2c2d 3734 332e 3031 2031 3236 342e 05,-743.01 1264.\n+00014370: 3638 2c2d 3733 342e 3034 2031 3235 342e 68,-734.04 1254.\n+00014380: 3638 2c2d 3733 372e 3535 2031 3235 392e 68,-737.55 1259.\n+00014390: 3035 2c2d 3734 332e 3031 222f 3e0a 3c2f 05,-743.01\"/>.</\n+000143a0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+000143b0: 7263 5f67 726f 6d61 6373 5f67 6d78 616e rc_gromacs_gmxan\n+000143c0: 6126 2334 353b 2667 743b 6d6f 6475 6c65 a->module\n+000143d0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n+000143e0: 7970 6573 202d 2d3e 0a3c 6720 6964 3d22 ypes -->.<g id=\"\n+000143f0: 6564 6765 3132 3622 2063 6c61 7373 3d22 edge126\" class=\"\n+00014400: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n+00014410: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00014420: 5f67 6d78 616e 6126 2334 353b 2667 743b _gmxana->\n+00014430: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00014440: 6373 5f6d 6474 7970 6573 3c2f 7469 746c cs_mdtypes</titl\n+00014450: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00014460: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n+00014470: 6266 6266 2220 643d 224d 3936 332e 3232 bfbf\" d=\"M963.22\n+00014480: 2c2d 3130 3934 2e34 3943 3130 3835 2e38 ,-1094.49C1085.8\n+00014490: 342c 2d31 3038 342e 3720 3135 3033 2e33 4,-1084.7 1503.3\n+000144a0: 362c 2d31 3035 312e 3335 2031 3634 342e 6,-1051.35 1644.\n+000144b0: 3138 2c2d 3130 3430 2e31 222f 3e0a 3c70 18,-1040.1\"/>.<p\n+000144c0: 6f6c 7967 6f6e 2066 696c 6c3d 2223 6266 olygon fill=\"#bf\n+000144d0: 6266 6266 2220 7374 726f 6b65 3d22 2362 bfbf\" stroke=\"#b\n+000144e0: 6662 6662 6622 2070 6f69 6e74 733d 2231 fbfbf\" points=\"1\n+000144f0: 3634 342e 3534 2c2d 3130 3433 2e35 3820 644.54,-1043.58 \n+00014500: 3136 3534 2e32 332c 2d31 3033 392e 3239 1654.23,-1039.29\n+00014510: 2031 3634 332e 3938 2c2d 3130 3336 2e36 1643.98,-1036.6\n+00014520: 2031 3634 342e 3534 2c2d 3130 3433 2e35 1644.54,-1043.5\n+00014530: 3822 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 8\"/>.</g>.<!-- m\n+00014540: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00014550: 735f 676d 7861 6e61 2623 3435 3b26 6774 s_gmxana->\n+00014560: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00014570: 6163 735f 6c69 7374 6564 5f66 6f72 6365 acs_listed_force\n+00014580: 7320 2d2d 3e0a 3c67 2069 643d 2265 6467 s -->.<g id=\"edg\n+00014590: 6531 3330 2220 636c 6173 733d 2265 6467 e130\" class=\"edg\n+000145a0: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n+000145b0: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n+000145c0: 7861 6e61 2623 3435 3b26 6774 3b6d 6f64 xana->mod\n+000145d0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000145e0: 6c69 7374 6564 5f66 6f72 6365 733c 2f74 listed_forces</t\n+000145f0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00014600: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00014610: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n+00014620: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+00014630: 643d 224d 3936 342e 3438 2c2d 3130 3937 d=\"M964.48,-1097\n+00014640: 2e30 3243 3131 3131 2e38 352c 2d31 3039 .02C1111.85,-109\n+00014650: 352e 3932 2031 3637 312e 312c 2d31 3038 5.92 1671.1,-108\n+00014660: 392e 3037 2031 3733 382c 2d31 3034 382e 9.07 1738,-1048.\n+00014670: 3739 2031 3737 322e 3637 2c2d 3130 3237 79 1772.67,-1027\n+00014680: 2e39 3120 3139 3132 2e38 312c 2d37 3733 .91 1912.81,-773\n+00014690: 2e38 3620 3139 3232 2c2d 3733 342e 3434 .86 1922,-734.44\n+000146a0: 2031 3933 352e 3632 2c2d 3637 362e 3033 1935.62,-676.03\n+000146b0: 2031 3839 302e 3334 2c2d 3636 362e 3132 1890.34,-666.12\n+000146c0: 2031 3837 332c 2d36 3038 2e37 2031 3835 1873,-608.7 185\n+000146d0: 362e 3737 2c2d 3535 342e 3936 2031 3836 6.77,-554.96 186\n+000146e0: 322e 3738 2c2d 3533 392e 3037 2031 3836 2.78,-539.07 186\n+000146f0: 312c 2d34 3832 2e39 3620 3138 3630 2e36 1,-482.96 1860.6\n+00014700: 322c 2d34 3731 2e30 3220 3138 3630 2e35 2,-471.02 1860.5\n+00014710: 312c 2d34 3638 2e30 3220 3138 3631 2c2d 1,-468.02 1861,-\n+00014720: 3435 362e 3039 2031 3836 312e 3334 2c2d 456.09 1861.34,-\n+00014730: 3434 372e 3734 2031 3836 322e 3032 2c2d 447.74 1862.02,-\n+00014740: 3433 382e 3631 2031 3836 322e 3732 2c2d 438.61 1862.72,-\n+00014750: 3433 302e 3535 222f 3e0a 3c70 6f6c 7967 430.55\"/>.<polyg\n+00014760: 6f6e 2066 696c 6c3d 2223 3238 3266 6363 on fill=\"#282fcc\n+00014770: 2220 7374 726f 6b65 3d22 2332 3832 6663 \" stroke=\"#282fc\n+00014780: 6322 2070 6f69 6e74 733d 2231 3836 362e c\" points=\"1866.\n+00014790: 3232 2c2d 3433 302e 3636 2031 3836 332e 22,-430.66 1863.\n+000147a0: 3636 2c2d 3432 302e 3338 2031 3835 392e 66,-420.38 1859.\n+000147b0: 3235 2c2d 3433 302e 3032 2031 3836 362e 25,-430.02 1866.\n+000147c0: 3232 2c2d 3433 302e 3636 222f 3e0a 3c2f 22,-430.66\"/>.</\n+000147d0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+000147e0: 7263 5f67 726f 6d61 6373 5f67 6d78 616e rc_gromacs_gmxan\n+000147f0: 6126 2334 353b 2667 743b 6d6f 6475 6c65 a->module\n+00014800: 5f73 7263 5f67 726f 6d61 6373 5f66 6674 _src_gromacs_fft\n+00014810: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n+00014820: 3133 3222 2063 6c61 7373 3d22 6564 6765 132\" class=\"edge\n+00014830: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+00014840: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+00014850: 616e 6126 2334 353b 2667 743b 6d6f 6475 ana->modu\n+00014860: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n+00014870: 6674 3c2f 7469 746c 653e 0a3c 7061 7468 ft.\n+00014960: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ...\n+000149d0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f \n+00014a20: 0a3c 6720 6964 3d22 6564 6765 3132 3822 ..<\n+00014a40: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00014a50: 5f67 726f 6d61 6373 5f67 6d78 616e 6126 _gromacs_gmxana&\n+00014a60: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00014a70: 7263 5f67 726f 6d61 6373 5f61 7070 6c69 rc_gromacs_appli\n+00014a80: 6564 5f66 6f72 6365 735f 6177 683c 2f74 ed_forces_awh...\n+00014bb0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...\n+00014c20: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00014c30: 6373 5f68 6172 6477 6172 6526 2334 353b cs_hardware-\n+00014c40: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00014c50: 726f 6d61 6373 5f67 7075 5f75 7469 6c73 romacs_gpu_utils\n+00014c60: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..\n+00014d90: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module_\n+00014df0: 7372 635f 6772 6f6d 6163 735f 7472 616a src_gromacs_traj\n+00014e00: 6563 746f 7279 616e 616c 7973 6973 3c2f ectoryanalysis</\n+00014e10: 7469 746c 653e 0a3c 6720 6964 3d22 615f title>.<g id=\"a_\n+00014e20: 6e6f 6465 3239 223e 3c61 2078 6c69 6e6b node29\"><a xlink\n+00014e30: 3a68 7265 663d 2267 726f 7570 5f5f 6d6f :href=\"group__mo\n+00014e40: 6475 6c65 5f5f 7472 616a 6563 746f 7279 dule__trajectory\n+00014e50: 616e 616c 7973 6973 2e78 6874 6d6c 2220 analysis.xhtml\" \n+00014e60: 7461 7267 6574 3d22 5f74 6f70 2220 786c target=\"_top\" xl\n+00014e70: 696e 6b3a 7469 746c 653d 2274 7261 6a65 ink:title=\"traje\n+00014e80: 6374 6f72 7961 6e61 6c79 7369 7322 3e0a ctoryanalysis\">.\n+00014e90: 3c65 6c6c 6970 7365 2066 696c 6c3d 2223 <ellipse fill=\"#\n+00014ea0: 6666 6363 6363 2220 7374 726f 6b65 3d22 ffcccc\" stroke=\"\n+00014eb0: 626c 6163 6b22 2063 783d 2238 3631 2220 black\" cx=\"861\" \n+00014ec0: 6379 3d22 2d37 3833 2e38 3822 2072 783d cy=\"-783.88\" rx=\n+00014ed0: 2236 352e 3131 2220 7279 3d22 3133 2e33 \"65.11\" ry=\"13.3\n+00014ee0: 3722 2f3e 0a3c 7465 7874 2074 6578 742d 7\"/>.<text text-\n+00014ef0: 616e 6368 6f72 3d22 6d69 6464 6c65 2220 anchor=\"middle\" \n+00014f00: 783d 2238 3631 2220 793d 222d 3738 312e x=\"861\" y=\"-781.\n+00014f10: 3338 2220 666f 6e74 2d66 616d 696c 793d 38\" font-family=\n+00014f20: 2246 7265 6553 616e 7322 2066 6f6e 742d \"FreeSans\" font-\n+00014f30: 7369 7a65 3d22 3130 2e30 3022 3e74 7261 size=\"10.00\">tra\n+00014f40: 6a65 6374 6f72 7961 6e61 6c79 7369 733c jectoryanalysis<\n+00014f50: 2f74 6578 743e 0a3c 2f61 3e0a 3c2f 673e /text>.</a>.</g>\n+00014f60: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+00014f70: 655f 7372 635f 6772 6f6d 6163 735f 7472 e_src_gromacs_tr\n+00014f80: 616a 6563 746f 7279 616e 616c 7973 6973 ajectoryanalysis\n+00014f90: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00014fa0: 7372 635f 6772 6f6d 6163 735f 7374 6174 src_gromacs_stat\n+00014fb0: 6973 7469 6373 202d 2d3e 0a3c 6720 6964 istics -->.<g id\n+00014fc0: 3d22 6564 6765 3134 3322 2063 6c61 7373 =\"edge143\" class\n+00014fd0: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+00014fe0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00014ff0: 6373 5f74 7261 6a65 6374 6f72 7961 6e61 cs_trajectoryana\n+00015000: 6c79 7369 7326 2334 353b 2667 743b 6d6f lysis->mo\n+00015010: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00015020: 5f73 7461 7469 7374 6963 733c 2f74 6974 _statistics</tit\n+00015030: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00015040: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n+00015050: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n+00015060: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n+00015070: 224d 3838 352e 3537 2c2d 3737 312e 3238 \"M885.57,-771.28\n+00015080: 4339 3036 2e34 322c 2d37 3631 2e34 3420 C906.42,-761.44 \n+00015090: 3933 362e 3435 2c2d 3734 372e 3237 2039 936.45,-747.27 9\n+000150a0: 3538 2e39 362c 2d37 3336 2e36 3522 2f3e 58.96,-736.65\"/>\n+000150b0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n+000150c0: 2332 3832 6663 6322 2073 7472 6f6b 653d #282fcc\" stroke=\n+000150d0: 2223 3238 3266 6363 2220 706f 696e 7473 \"#282fcc\" points\n+000150e0: 3d22 3936 302e 3535 2c2d 3733 392e 3737 =\"960.55,-739.77\n+000150f0: 2039 3638 2e31 2c2d 3733 322e 3334 2039 968.1,-732.34 9\n+00015100: 3537 2e35 362c 2d37 3333 2e34 3420 3936 57.56,-733.44 96\n+00015110: 302e 3535 2c2d 3733 392e 3737 222f 3e0a 0.55,-739.77\"/>.\n+00015120: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+00015130: 5f73 7263 5f67 726f 6d61 6373 5f74 7261 _src_gromacs_tra\n+00015140: 6a65 6374 6f72 7961 6e61 6c79 7369 7326 jectoryanalysis&\n+00015150: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00015160: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n+00015170: 6f20 2d2d 3e0a 3c67 2069 643d 2265 6467 o -->.<g id=\"edg\n+00015180: 6531 3337 2220 636c 6173 733d 2265 6467 e137\" class=\"edg\n+00015190: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n+000151a0: 655f 7372 635f 6772 6f6d 6163 735f 7472 e_src_gromacs_tr\n+000151b0: 616a 6563 746f 7279 616e 616c 7973 6973 ajectoryanalysis\n+000151c0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+000151d0: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n+000151e0: 696f 3c2f 7469 746c 653e 0a3c 7061 7468 io.....<\n+00015370: 6720 6964 3d22 6564 6765 3134 3222 2063 g id=\"edge142\" c\n+00015380: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+000153a0: 726f 6d61 6373 5f74 7261 6a65 6374 6f72 romacs_trajector\n+000153b0: 7961 6e61 6c79 7369 7326 2334 353b 2667 yanalysis-&g\n+000153c0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+000153d0: 6d61 6373 5f63 6f6f 7264 696e 6174 6569 macs_coordinatei\n+000153e0: 6f3c 2f74 6974 6c65 3e0a 3c70 6174 6820 o......module_src_gro\n+00015560: 6d61 6373 5f74 7261 6a65 6374 6f72 7961 macs_trajectorya\n+00015570: 6e61 6c79 7369 7326 2334 353b 2667 743b nalysis->\n+00015580: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00015590: 6373 5f72 616e 646f 6d3c 2f74 6974 6c65 cs_random..<\n+00015690: 706f 6c79 676f 6e20 6669 6c6c 3d22 626c polygon fill=\"bl\n+000156a0: 6163 6b22 2073 7472 6f6b 653d 2262 6c61 ack\" stroke=\"bla\n+000156b0: 636b 2220 706f 696e 7473 3d22 3230 362e ck\" points=\"206.\n+000156c0: 322c 2d31 3737 2e35 3820 3230 302e 3339 2,-177.58 200.39\n+000156d0: 2c2d 3136 382e 3731 2031 3939 2e34 2c2d ,-168.71 199.4,-\n+000156e0: 3137 392e 3236 2032 3036 2e32 2c2d 3137 179.26 206.2,-17\n+000156f0: 372e 3538 222f 3e0a 3c2f 673e 0a3c 212d 7.58\"/>....module_src_gr\n+00015780: 6f6d 6163 735f 7472 616a 6563 746f 7279 omacs_trajectory\n+00015790: 616e 616c 7973 6973 2623 3435 3b26 6774 analysis->\n+000157a0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+000157b0: 6163 735f 676d 7861 6e61 3c2f 7469 746c acs_gmxana......module_src_grom\n+00015bf0: 6163 735f 616e 616c 7973 6973 6461 7461 acs_analysisdata\n+00015c00: 3c2f 7469 746c 653e 0a3c 6720 6964 3d22 ...analysisdata<\n+00015d30: 2f74 6578 743e 0a3c 2f61 3e0a 3c2f 673e /text>..\n+00015d40: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module_src_gro\n+00015dd0: 6d61 6373 5f74 7261 6a65 6374 6f72 7961 macs_trajectorya\n+00015de0: 6e61 6c79 7369 7326 2334 353b 2667 743b nalysis->\n+00015df0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00015e00: 6373 5f61 6e61 6c79 7369 7364 6174 613c cs_analysisdata<\n+00015e10: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>....\n+00015f60: 0a3c 6720 6964 3d22 6564 6765 3134 3122 ..<\n+00015f80: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00015f90: 5f67 726f 6d61 6373 5f74 7261 6a65 6374 _gromacs_traject\n+00015fa0: 6f72 7961 6e61 6c79 7369 7326 2334 353b oryanalysis-\n+00015fb0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00015fc0: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n+00015fd0: 6365 7373 3c2f 7469 746c 653e 0a3c 7061 cess...<\n+000161e0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module_src_gr\n+00016260: 6f6d 6163 735f 636f 6d6d 616e 646c 696e omacs_commandlin\n+00016270: 6526 2334 353b 2667 743b 6d6f 6475 6c65 e->module\n+00016280: 5f73 7263 5f67 726f 6d61 6373 5f66 696c _src_gromacs_fil\n+00016290: 6569 6f3c 2f74 6974 6c65 3e0a 3c70 6174 eio......module_src_gro\n-000163e0: 6d61 6373 5f64 6f6d 6465 6326 2334 353b macs_domdec-\n-000163f0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00016400: 726f 6d61 6373 5f6d 6474 7970 6573 3c2f romacs_mdtypes..\n-000164e0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....module_src_gr\n-000165d0: 6f6d 6163 735f 646f 6d64 6563 2623 3435 omacs_domdec-\n-000165e0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-000165f0: 6772 6f6d 6163 735f 676d 786c 6962 3c2f gromacs_gmxlib....\n-00016750: 0a3c 6720 6964 3d22 6564 6765 3133 3722 ..<\n-00016770: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00016780: 5f67 726f 6d61 6373 5f64 6f6d 6465 6326 _gromacs_domdec&\n-00016790: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-000167a0: 7263 5f67 726f 6d61 6373 5f6e 626e 786d rc_gromacs_nbnxm\n-000167b0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ...<\n-000168e0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>..<\n-00016930: 6720 6964 3d22 6564 6765 3133 3522 2063 g id=\"edge135\" c\n-00016940: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00016960: 726f 6d61 6373 5f64 6f6d 6465 6326 2334 romacs_domdec\n-00016970: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00016980: 5f67 726f 6d61 6373 5f6d 6472 756e 7574 _gromacs_mdrunut\n-00016990: 696c 6974 793c 2f74 6974 6c65 3e0a 3c70 ility..<\n-00016a50: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-00016a60: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-00016a70: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-00016a80: 3131 3133 2e36 362c 2d35 3733 2e38 3220 1113.66,-573.82 \n-00016a90: 3131 3037 2e34 372c 2d35 3832 2e34 3220 1107.47,-582.42 \n-00016aa0: 3131 3137 2e36 372c 2d35 3739 2e35 3620 1117.67,-579.56 \n-00016ab0: 3131 3133 2e36 362c 2d35 3733 2e38 3222 1113.66,-573.82\"\n-00016ac0: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />...<\n-00016b10: 6720 6964 3d22 6564 6765 3133 3922 2063 g id=\"edge139\" c\n-00016b20: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00016b40: 726f 6d61 6373 5f64 6f6d 6465 6326 2334 romacs_domdec\n-00016b50: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00016b60: 5f67 726f 6d61 6373 5f68 6172 6477 6172 _gromacs_hardwar\n-00016b70: 653c 2f74 6974 6c65 3e0a 3c70 6174 6820 e..<\n-00016c10: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n-00016c20: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n-00016c30: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n-00016c40: 3231 3834 2e35 382c 2d33 3620 3231 3934 2184.58,-36 2194\n-00016c50: 2e33 362c 2d33 312e 3932 2032 3138 342e .36,-31.92 2184.\n-00016c60: 3137 2c2d 3239 2e30 3120 3231 3834 2e35 17,-29.01 2184.5\n-00016c70: 382c 2d33 3622 2f3e 0a3c 2f67 3e0a 3c21 8,-36\"/>...\n-00016cc0: 3c67 2069 643d 2265 6467 6531 3333 2220 .module_src_\n-00016cf0: 6772 6f6d 6163 735f 646f 6d64 6563 2623 gromacs_domdec&#\n-00016d00: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00016d10: 635f 6772 6f6d 6163 735f 696d 643c 2f74 c_gromacs_imd...\n-00016e10: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...mo\n-00016e80: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00016e90: 5f64 6f6d 6465 6326 2334 353b 2667 743b _domdec->\n-00016ea0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00016eb0: 6373 5f65 7761 6c64 3c2f 7469 746c 653e cs_ewald\n-00016ec0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..\n-00017040: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 ..<\n-000170b0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-000170c0: 726f 6d61 6373 5f64 6f6d 6465 6326 2334 romacs_domdec\n-000170d0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-000170e0: 5f67 726f 6d61 6373 5f66 696c 6569 6f20 _gromacs_fileio \n-000170f0: 2d2d 3e0a 3c67 2069 643d 2265 6467 6531 -->..module_\n-00017120: 7372 635f 6772 6f6d 6163 735f 646f 6d64 src_gromacs_domd\n-00017130: 6563 2623 3435 3b26 6774 3b6d 6f64 756c ec->modul\n-00017140: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n-00017150: 6c65 696f 3c2f 7469 746c 653e 0a3c 7061 leio.....<\n-00017370: 6720 6964 3d22 6564 6765 3133 3822 2063 g id=\"edge138\" c\n-00017380: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-000173a0: 726f 6d61 6373 5f64 6f6d 6465 6326 2334 romacs_domdec\n-000173b0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-000173c0: 5f67 726f 6d61 6373 5f67 7075 5f75 7469 _gromacs_gpu_uti\n-000173d0: 6c73 3c2f 7469 746c 653e 0a3c 7061 7468 ls......module_src_gr\n-00017560: 6f6d 6163 735f 646f 6d64 6563 2623 3435 omacs_domdec-\n-00017570: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00017580: 6772 6f6d 6163 735f 6d64 7275 6e3c 2f74 gromacs_mdrun....<\n-000176c0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-000176d0: 726f 6d61 6373 5f64 6f6d 6465 6326 2334 romacs_domdec\n-000176e0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-000176f0: 5f67 726f 6d61 6373 5f6c 6973 7465 645f _gromacs_listed_\n-00017700: 666f 7263 6573 202d 2d3e 0a3c 6720 6964 forces -->..\n-00017730: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00017740: 6373 5f64 6f6d 6465 6326 2334 353b 2667 cs_domdec-&g\n-00017750: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00017760: 6d61 6373 5f6c 6973 7465 645f 666f 7263 macs_listed_forc\n-00017770: 6573 3c2f 7469 746c 653e 0a3c 7061 7468 es...<\n-00017870: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mod\n-000178e0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000178f0: 646f 6d64 6563 2623 3435 3b26 6774 3b6d domdec->m\n-00017900: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00017910: 735f 6d64 6c69 623c 2f74 6974 6c65 3e0a s_mdlib.\n-00017920: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....module\n+000163f0: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n+00016400: 6d61 6e64 6c69 6e65 2623 3435 3b26 6774 mandline->\n+00016410: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00016420: 6163 735f 6f6e 6c69 6e65 6865 6c70 3c2f acs_onlinehelp</\n+00016430: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00016440: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00016450: 2223 3238 3266 6363 2220 643d 224d 3133 \"#282fcc\" d=\"M13\n+00016460: 3235 2e33 2c2d 3731 342e 3131 4331 3431 25.3,-714.11C141\n+00016470: 332e 3736 2c2d 3730 322e 3631 2031 3630 3.76,-702.61 160\n+00016480: 382e 3737 2c2d 3637 372e 3234 2031 3639 8.77,-677.24 169\n+00016490: 392e 3633 2c2d 3636 352e 3433 222f 3e0a 9.63,-665.43\"/>.\n+000164a0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 <polygon fill=\"#\n+000164b0: 3238 3266 6363 2220 7374 726f 6b65 3d22 282fcc\" stroke=\"\n+000164c0: 2332 3832 6663 6322 2070 6f69 6e74 733d #282fcc\" points=\n+000164d0: 2231 3730 302e 322c 2d36 3638 2e38 3820 \"1700.2,-668.88 \n+000164e0: 3137 3039 2e36 362c 2d36 3634 2e31 3220 1709.66,-664.12 \n+000164f0: 3136 3939 2e32 392c 2d36 3631 2e39 3420 1699.29,-661.94 \n+00016500: 3137 3030 2e32 2c2d 3636 382e 3838 222f 1700.2,-668.88\"/\n+00016510: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+00016520: 6c65 5f73 7263 5f67 726f 6d61 6373 5f63 le_src_gromacs_c\n+00016530: 6f6d 6d61 6e64 6c69 6e65 2623 3435 3b26 ommandline-&\n+00016540: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00016550: 6f6d 6163 735f 6f70 7469 6f6e 7320 2d2d omacs_options --\n+00016560: 3e0a 3c67 2069 643d 2265 6467 6531 3435 >.<g id=\"edge145\n+00016570: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n+00016580: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+00016590: 635f 6772 6f6d 6163 735f 636f 6d6d 616e c_gromacs_comman\n+000165a0: 646c 696e 6526 2334 353b 2667 743b 6d6f dline->mo\n+000165b0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000165c0: 5f6f 7074 696f 6e73 3c2f 7469 746c 653e _options\n+000165d0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ...\n+000166f0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...\n+00016760: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00016770: 6373 5f6d 6474 7970 6573 2623 3435 3b26 cs_mdtypes-&\n+00016780: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00016790: 6f6d 6163 735f 646f 6d64 6563 3c2f 7469 omacs_domdec</ti\n+000167a0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+000167b0: 226e 6f6e 6522 2073 7472 6f6b 653d 2272 \"none\" stroke=\"r\n+000167c0: 6564 2220 643d 224d 3137 3133 2e33 392c ed\" d=\"M1713.39,\n+000167d0: 2d31 3032 342e 3434 4331 3734 312e 352c -1024.44C1741.5,\n+000167e0: 2d31 3031 332e 3537 2031 3738 392e 3734 -1013.57 1789.74\n+000167f0: 2c2d 3939 362e 3137 2031 3832 332e 3235 ,-996.17 1823.25\n+00016800: 2c2d 3938 342e 3738 222f 3e0a 3c70 6f6c ,-984.78\"/>.<pol\n+00016810: 7967 6f6e 2066 696c 6c3d 2272 6564 2220 ygon fill=\"red\" \n+00016820: 7374 726f 6b65 3d22 7265 6422 2070 6f69 stroke=\"red\" poi\n+00016830: 6e74 733d 2231 3832 342e 3738 2c2d 3938 nts=\"1824.78,-98\n+00016840: 372e 3936 2031 3833 332e 3134 2c2d 3938 7.96 1833.14,-98\n+00016850: 312e 3435 2031 3832 322e 3535 2c2d 3938 1.45 1822.55,-98\n+00016860: 312e 3333 2031 3832 342e 3738 2c2d 3938 1.33 1824.78,-98\n+00016870: 372e 3936 222f 3e0a 3c2f 673e 0a3c 212d 7.96\"/>.</g>.<!-\n+00016880: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+00016890: 6d61 6373 5f6d 6474 7970 6573 2623 3435 macs_mdtypes-\n+000168a0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+000168b0: 6772 6f6d 6163 735f 6d64 6c69 6220 2d2d gromacs_mdlib --\n+000168c0: 3e0a 3c67 2069 643d 2265 6467 6531 3530 >.<g id=\"edge150\n+000168d0: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n+000168e0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+000168f0: 635f 6772 6f6d 6163 735f 6d64 7479 7065 c_gromacs_mdtype\n+00016900: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+00016910: 5f73 7263 5f67 726f 6d61 6373 5f6d 646c _src_gromacs_mdl\n+00016920: 6962 3c2f 7469 746c 653e 0a3c 7061 7468 ib......mod\n+00016d00: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00016d10: 6d64 7479 7065 7326 2334 353b 2667 743b mdtypes->\n+00016d20: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00016d30: 6373 5f65 7761 6c64 3c2f 7469 746c 653e cs_ewald\n+00016d40: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ...\n+00016f00: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_src_gr\n+00016f80: 6f6d 6163 735f 6d64 7479 7065 7326 2334 omacs_mdtypes\n+00016f90: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00016fa0: 5f67 726f 6d61 6373 5f67 7075 5f75 7469 _gromacs_gpu_uti\n+00016fb0: 6c73 3c2f 7469 746c 653e 0a3c 7061 7468 ls.....<\n+000171a0: 6720 6964 3d22 6564 6765 3135 3122 2063 g id=\"edge151\" c\n+000171b0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+000171d0: 726f 6d61 6373 5f6d 6474 7970 6573 2623 romacs_mdtypes&#\n+000171e0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+000171f0: 635f 6772 6f6d 6163 735f 6170 706c 6965 c_gromacs_applie\n+00017200: 645f 666f 7263 6573 5f61 7768 3c2f 7469 d_forces_awh......module\n+000174f0: 5f73 7263 5f67 726f 6d61 6373 5f61 7070 _src_gromacs_app\n+00017500: 6c69 6564 5f66 6f72 6365 7326 2334 353b lied_forces-\n+00017510: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00017520: 726f 6d61 6373 5f6d 6473 7061 6e3c 2f74 romacs_mdspan</t\n+00017530: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00017540: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00017550: 7265 6422 2064 3d22 4d39 3139 2e32 322c red\" d=\"M919.22,\n+00017560: 2d32 3131 2e35 3443 3831 322e 3732 2c2d -211.54C812.72,-\n+00017570: 3139 392e 3735 2035 3634 2e32 352c 2d31 199.75 564.25,-1\n+00017580: 3732 2e32 3520 3436 332e 3036 2c2d 3136 72.25 463.06,-16\n+00017590: 312e 3035 222f 3e0a 3c70 6f6c 7967 6f6e 1.05\"/>.<polygon\n+000175a0: 2066 696c 6c3d 2272 6564 2220 7374 726f fill=\"red\" stro\n+000175b0: 6b65 3d22 7265 6422 2070 6f69 6e74 733d ke=\"red\" points=\n+000175c0: 2234 3633 2e32 312c 2d31 3537 2e35 3520 \"463.21,-157.55 \n+000175d0: 3435 322e 3838 2c2d 3135 392e 3933 2034 452.88,-159.93 4\n+000175e0: 3632 2e34 342c 2d31 3634 2e35 2034 3633 62.44,-164.5 463\n+000175f0: 2e32 312c 2d31 3537 2e35 3522 2f3e 0a3c .21,-157.55\"/>.<\n+00017600: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+00017610: 7372 635f 6772 6f6d 6163 735f 6170 706c src_gromacs_appl\n+00017620: 6965 645f 666f 7263 6573 2623 3435 3b26 ied_forces-&\n+00017630: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00017640: 6f6d 6163 735f 646f 6d64 6563 202d 2d3e omacs_domdec -->\n+00017650: 0a3c 6720 6964 3d22 6564 6765 3135 3722 .<g id=\"edge157\"\n+00017660: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n+00017670: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00017680: 5f67 726f 6d61 6373 5f61 7070 6c69 6564 _gromacs_applied\n+00017690: 5f66 6f72 6365 7326 2334 353b 2667 743b _forces->\n+000176a0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000176b0: 6373 5f64 6f6d 6465 633c 2f74 6974 6c65 cs_domdec</title\n+000176c0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+000176d0: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n+000176e0: 6663 6322 2073 7472 6f6b 652d 6461 7368 fcc\" stroke-dash\n+000176f0: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n+00017700: 3936 382e 3332 2c2d 3233 312e 3639 4339 968.32,-231.69C9\n+00017710: 3637 2e31 382c 2d32 3534 2e30 3820 3936 67.18,-254.08 96\n+00017720: 352c 2d33 3032 2e31 3620 3936 352c 2d33 5,-302.16 965,-3\n+00017730: 3432 2e37 3920 3936 352c 2d34 3037 2e36 42.79 965,-407.6\n+00017740: 3620 3936 352c 2d34 3037 2e36 3620 3936 6 965,-407.66 96\n+00017750: 352c 2d34 3037 2e36 3620 3936 352c 2d35 5,-407.66 965,-5\n+00017760: 3032 2e37 3220 3939 332e 3936 2c2d 3633 02.72 993.96,-63\n+00017770: 302e 3832 2031 3033 382c 2d36 3731 2e35 0.82 1038,-671.5\n+00017780: 3720 3130 3737 2e36 322c 2d37 3038 2e32 7 1077.62,-708.2\n+00017790: 3320 3131 3039 2e30 382c 2d36 3737 2e36 3 1109.08,-677.6\n+000177a0: 3320 3131 3534 2c2d 3730 372e 3537 2031 3 1154,-707.57 1\n+000177b0: 3235 372e 3834 2c2d 3737 362e 3738 2031 257.84,-776.78 1\n+000177c0: 3232 332e 3531 2c2d 3836 352e 3036 2031 223.51,-865.06 1\n+000177d0: 3333 342c 2d39 3233 2e30 3520 3134 3136 334,-923.05 1416\n+000177e0: 2e37 382c 2d39 3636 2e35 2031 3730 312e .78,-966.5 1701.\n+000177f0: 3334 2c2d 3937 312e 3436 2031 3831 332e 34,-971.46 1813.\n+00017800: 3737 2c2d 3937 312e 3638 222f 3e0a 3c70 77,-971.68\"/>.<p\n+00017810: 6f6c 7967 6f6e 2066 696c 6c3d 2223 3238 olygon 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5f67 726f 6d61 6373 5f61 7070 6c69 rc_gromacs_appli\n+00017910: 6564 5f66 6f72 6365 7326 2334 353b 2667 ed_forces-&g\n+00017920: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00017930: 6d61 6373 5f6d 646c 6962 3c2f 7469 746c macs_mdlib</titl\n+00017940: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00017950: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n+00017960: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n+00017970: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+00017980: 4d39 3535 2e38 372c 2d32 3331 2e34 3743 M955.87,-231.47C\n+00017990: 3932 372e 382c 2d32 3538 2e36 2038 3631 927.8,-258.6 861\n+000179a0: 2e32 312c 2d33 3236 2e30 3620 3832 302c .21,-326.06 820,\n+000179b0: 2d33 3933 2e32 3220 3536 312e 3732 2c2d -393.22 561.72,-\n+000179c0: 3831 342e 3136 2036 3539 2e35 2c2d 3639 814.16 659.5,-69\n+000179d0: 302e 3734 2036 3837 2c2d 3733 342e 3434 0.74 687,-734.44\n+000179e0: 2037 3036 2e36 392c 2d37 3635 2e37 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s=\"1348.91,-893.\n+00017ad0: 3235 2031 3335 382e 3639 2c2d 3839 372e 25 1358.69,-897.\n+00017ae0: 3333 2031 3335 332e 3539 2c2d 3838 382e 33 1353.59,-888.\n+00017af0: 3034 2031 3334 382e 3931 2c2d 3839 332e 04 1348.91,-893.\n+00017b00: 3235 222f 3e0a 3c2f 673e 0a3c 212d 2d20 25\"/>.</g>.<!-- \n 00017b10: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00017b20: 6373 5f73 7761 7020 2d2d 3e0a 3c67 2069 cs_swap -->.<g i\n-00017b30: 643d 2265 6467 6531 3630 2220 636c 6173 d=\"edge160\" clas\n-00017b40: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n-00017b50: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n-00017b60: 6163 735f 6d64 7275 6e26 2334 353b 2667 acs_mdrun-&g\n-00017b70: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00017b80: 6d61 6373 5f73 7761 703c 2f74 6974 6c65 macs_swap</title\n-00017b90: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-00017ba0: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n-00017bb0: 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3620 3935 322e .59,-481.96 952.\n-00017ca0: 312c 2d34 3735 2e31 3222 2f3e 0a3c 2f67 1,-475.12\"/>.</g\n-00017cb0: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n-00017cc0: 635f 6772 6f6d 6163 735f 6d64 7275 6e26 c_gromacs_mdrun&\n-00017cd0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00017ce0: 7263 5f67 726f 6d61 6373 5f6d 6474 7970 rc_gromacs_mdtyp\n-00017cf0: 6573 202d 2d3e 0a3c 6720 6964 3d22 6564 es -->.<g id=\"ed\n-00017d00: 6765 3135 3622 2063 6c61 7373 3d22 6564 ge156\" class=\"ed\n-00017d10: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n-00017d20: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00017d30: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n-00017d40: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00017d50: 6d64 7479 7065 733c 2f74 6974 6c65 3e0a mdtypes.\n-00017d60: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..\n-00017e60: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...mo\n-00017ed0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00017ee0: 5f6d 6472 756e 2623 3435 3b26 6774 3b6d _mdrun->m\n-00017ef0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00017f00: 735f 676d 786c 6962 3c2f 7469 746c 653e s_gmxlib\n-00017f10: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .\n-00018090: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module\n-00018170: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n-00018180: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n-00018190: 655f 7372 635f 6772 6f6d 6163 735f 6e62 e_src_gromacs_nb\n-000181a0: 6e78 6d3c 2f74 6974 6c65 3e0a 3c70 6174 nxm......module_src_gro\n-00018380: 6d61 6373 5f6d 6472 756e 2623 3435 3b26 macs_mdrun-&\n-00018390: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-000183a0: 6f6d 6163 735f 6d64 7275 6e75 7469 6c69 omacs_mdrunutili\n-000183b0: 7479 3c2f 7469 746c 653e 0a3c 7061 7468 ty......module_\n-00018510: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n-00018520: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n-00018530: 5f73 7263 5f67 726f 6d61 6373 5f68 6172 _src_gromacs_har\n-00018540: 6477 6172 653c 2f74 6974 6c65 3e0a 3c70 dware..\n-000186a0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 .<\n-00018710: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module\n-00018780: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n-00018790: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n-000187a0: 655f 7372 635f 6772 6f6d 6163 735f 696d e_src_gromacs_im\n-000187b0: 643c 2f74 6974 6c65 3e0a 3c70 6174 6820 d......module_src_gr\n-00018980: 6f6d 6163 735f 6d64 7275 6e26 2334 353b omacs_mdrun-\n-00018990: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-000189a0: 726f 6d61 6373 5f72 616e 646f 6d3c 2f74 romacs_random....\n-00018af0: 0a3c 6720 6964 3d22 6564 6765 3134 3422 ..<\n-00018b10: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00018b20: 5f67 726f 6d61 6373 5f6d 6472 756e 2623 _gromacs_mdrun&#\n-00018b30: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00018b40: 635f 6772 6f6d 6163 735f 636f 6d6d 616e c_gromacs_comman\n-00018b50: 646c 696e 653c 2f74 6974 6c65 3e0a 3c70 dline......\n-00018d60: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00018d70: 6373 5f6d 6472 756e 2623 3435 3b26 6774 cs_mdrun->\n-00018d80: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00018d90: 6163 735f 6577 616c 643c 2f74 6974 6c65 acs_ewald</title\n-00018da0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-00018db0: 6e65 2220 7374 726f 6b65 3d22 7265 6422 ne\" stroke=\"red\"\n-00018dc0: 2064 3d22 4d31 3436 372e 3739 2c2d 3533 d=\"M1467.79,-53\n-00018dd0: 322e 3632 4331 3531 392e 3736 2c2d 3533 2.62C1519.76,-53\n-00018de0: 322e 3639 2031 3632 352e 3736 2c2d 3533 2.69 1625.76,-53\n-00018df0: 382e 3637 2031 3730 312e 3536 2c2d 3538 8.67 1701.56,-58\n-00018e00: 312e 3833 2031 3738 302e 3039 2c2d 3632 1.83 1780.09,-62\n-00018e10: 362e 3535 2031 3834 302e 3634 2c2d 3732 6.55 1840.64,-72\n-00018e20: 302e 3034 2031 3836 342e 3935 2c2d 3736 0.04 1864.95,-76\n-00018e30: 312e 3836 222f 3e0a 3c70 6f6c 7967 6f6e 1.86\"/>.<polygon\n-00018e40: 2066 696c 6c3d 2272 6564 2220 7374 726f fill=\"red\" stro\n-00018e50: 6b65 3d22 7265 6422 2070 6f69 6e74 733d ke=\"red\" points=\n-00018e60: 2231 3836 312e 3937 2c2d 3736 332e 3720 \"1861.97,-763.7 \n-00018e70: 3138 3639 2e39 362c 2d37 3730 2e36 3520 1869.96,-770.65 \n-00018e80: 3138 3638 2e30 352c 2d37 3630 2e32 3320 1868.05,-760.23 \n-00018e90: 3138 3631 2e39 372c 2d37 3633 2e37 222f 1861.97,-763.7\"/\n-00018ea0: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n-00018eb0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00018ec0: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n-00018ed0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00018ee0: 7461 736b 6173 7369 676e 6d65 6e74 202d taskassignment -\n-00018ef0: 2d3e 0a3c 6720 6964 3d22 6564 6765 3136 ->.<g id=\"edge16\n-00018f00: 3122 2063 6c61 7373 3d22 6564 6765 223e 1\" class=\"edge\">\n-00018f10: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n-00018f20: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n-00018f30: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00018f40: 7372 635f 6772 6f6d 6163 735f 7461 736b src_gromacs_task\n-00018f50: 6173 7369 676e 6d65 6e74 3c2f 7469 746c assignment</titl\n-00018f60: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-00018f70: 6f6e 6522 2073 7472 6f6b 653d 2272 6564 one\" stroke=\"red\n-00018f80: 2220 643d 224d 3134 3532 2e34 312c 2d35 \" d=\"M1452.41,-5\n-00018f90: 3230 2e37 3943 3134 3635 2e39 372c 2d35 20.79C1465.97,-5\n-00018fa0: 3131 2e34 3520 3134 3835 2e37 342c 2d34 11.45 1485.74,-4\n-00018fb0: 3937 2e31 3520 3135 3031 2e35 362c 2d34 97.15 1501.56,-4\n-00018fc0: 3832 2e39 3620 3135 3133 2e37 312c 2d34 82.96 1513.71,-4\n-00018fd0: 3732 2e30 3720 3135 3132 2e30 392c 2d34 72.07 1512.09,-4\n-00018fe0: 3633 2e36 3220 3135 3236 2e35 362c 2d34 63.62 1526.56,-4\n-00018ff0: 3536 2e30 3920 3135 3733 2e38 352c 2d34 56.09 1573.85,-4\n-00019000: 3331 2e34 3720 3137 3139 2e31 2c2d 3431 31.47 1719.1,-41\n-00019010: 372e 3835 2031 3830 352e 3936 2c2d 3431 7.85 1805.96,-41\n-00019020: 312e 3732 222f 3e0a 3c70 6f6c 7967 6f6e 1.72\"/>.<polygon\n-00019030: 2066 696c 6c3d 2272 6564 2220 7374 726f fill=\"red\" stro\n-00019040: 6b65 3d22 7265 6422 2070 6f69 6e74 733d ke=\"red\" points=\n-00019050: 2231 3830 362e 3236 2c2d 3431 352e 3231 \"1806.26,-415.21\n-00019060: 2031 3831 362c 2d34 3131 2e30 3320 3138 1816,-411.03 18\n-00019070: 3035 2e37 382c 2d34 3038 2e32 3220 3138 05.78,-408.22 18\n-00019080: 3036 2e32 362c 2d34 3135 2e32 3122 2f3e 06.26,-415.21\"/>\n-00019090: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n-000190a0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-000190b0: 7275 6e26 2334 353b 2667 743b 6d6f 6475 run->modu\n-000190c0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n-000190d0: 696c 6569 6f20 2d2d 3e0a 3c67 2069 643d ileio -->.<g id=\n-000190e0: 2265 6467 6531 3439 2220 636c 6173 733d \"edge149\" class=\n-000190f0: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n-00019100: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00019110: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n-00019120: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00019130: 6373 5f66 696c 6569 6f3c 2f74 6974 6c65 cs_fileio</title\n-00019140: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-00019150: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n-00019160: 6662 6622 2064 3d22 4d31 3434 382e 3132 fbf\" d=\"M1448.12\n-00019170: 2c2d 3534 352e 3037 4331 3437 382e 3537 ,-545.07C1478.57\n-00019180: 2c2d 3537 372e 3234 2031 3535 352e 382c ,-577.24 1555.8,\n-00019190: 2d36 3639 2e31 3720 3135 3133 2e35 362c -669.17 1513.56,\n-000191a0: 2d37 3334 2e34 3420 3134 3339 2e34 352c -734.44 1439.45,\n-000191b0: 2d38 3438 2e39 3720 3133 3634 2e35 392c -848.97 1364.59,\n-000191c0: 2d38 3232 2e32 3220 3132 3333 2e35 362c -822.22 1233.56,\n-000191d0: 2d38 3630 2e31 3820 3131 3236 2e36 382c -860.18 1126.68,\n-000191e0: 2d38 3931 2e31 3520 3939 342e 3837 2c2d -891.15 994.87,-\n-000191f0: 3930 322e 3732 2039 3331 2e37 322c 2d39 902.72 931.72,-9\n-00019200: 3036 2e37 3122 2f3e 0a3c 706f 6c79 676f 06.71\"/>.<polygo\n-00019210: 6e20 6669 6c6c 3d22 2362 6662 6662 6622 n fill=\"#bfbfbf\"\n-00019220: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-00019230: 2220 706f 696e 7473 3d22 3933 312e 3234 \" points=\"931.24\n-00019240: 2c2d 3930 332e 3233 2039 3231 2e34 372c ,-903.23 921.47,\n-00019250: 2d39 3037 2e33 3320 3933 312e 3636 2c2d -907.33 931.66,-\n-00019260: 3931 302e 3232 2039 3331 2e32 342c 2d39 910.22 931.24,-9\n-00019270: 3033 2e32 3322 2f3e 0a3c 2f67 3e0a 3c21 03.23\"/>.</g>.<!\n-00019280: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n-00019290: 6f6d 6163 735f 6d64 7275 6e26 2334 353b omacs_mdrun-\n-000192a0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-000192b0: 726f 6d61 6373 5f67 7075 5f75 7469 6c73 romacs_gpu_utils\n-000192c0: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n-000192d0: 3135 3122 2063 6c61 7373 3d22 6564 6765 151\" class=\"edge\n-000192e0: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n-000192f0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n-00019300: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n-00019310: 655f 7372 635f 6772 6f6d 6163 735f 6770 e_src_gromacs_gp\n-00019320: 755f 7574 696c 733c 2f74 6974 6c65 3e0a u_utils.\n-00019330: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..<\n-000194e0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mod\n-00019550: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00019560: 6d64 7275 6e26 2334 353b 2667 743b 6d6f mdrun->mo\n-00019570: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00019580: 5f64 6f6d 6465 633c 2f74 6974 6c65 3e0a _domdec.\n-00019590: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....module_src_gro\n-00019720: 6d61 6373 5f6d 6472 756e 2623 3435 3b26 macs_mdrun-&\n-00019730: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00019740: 6f6d 6163 735f 6c69 7374 6564 5f66 6f72 omacs_listed_for\n-00019750: 6365 733c 2f74 6974 6c65 3e0a 3c70 6174 ces...\n-000198b0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...modul\n-00019900: 655f 7372 635f 6772 6f6d 6163 735f 6d69 e_src_gromacs_mi\n-00019910: 6d69 633c 2f74 6974 6c65 3e0a 3c65 6c6c mic..mimic....modul\n-00019a50: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00019a60: 7275 6e26 2334 353b 2667 743b 6d6f 6475 run->modu\n-00019a70: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00019a80: 696d 6963 3c2f 7469 746c 653e 0a3c 7061 imic....<\n-00019b70: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00019b80: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n-00019b90: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00019ba0: 6772 6f6d 6163 735f 636f 6d70 6174 202d gromacs_compat -\n-00019bb0: 2d3e 0a3c 6720 6964 3d22 6564 6765 3134 ->.\n-00019bd0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00019be0: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n-00019bf0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00019c00: 7372 635f 6772 6f6d 6163 735f 636f 6d70 src_gromacs_comp\n-00019c10: 6174 3c2f 7469 746c 653e 0a3c 7061 7468 at......module_src_grom\n-00019dc0: 6163 735f 6d64 7275 6e26 2334 353b 2667 acs_mdrun-&g\n-00019dd0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00019de0: 6d61 6373 5f6d 6f64 756c 6172 7369 6d75 macs_modularsimu\n-00019df0: 6c61 746f 723c 2f74 6974 6c65 3e0a 3c70 lator......module_src_gr\n-0001a330: 6f6d 6163 735f 6d64 7275 6e26 2334 353b omacs_mdrun-\n-0001a340: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0001a350: 726f 6d61 6373 5f6d 646c 6962 3c2f 7469 romacs_mdlib....\n-0001a460: 0a3c 6720 6964 3d22 6e6f 6465 3434 2220 ..module_src_\n-0001a490: 6772 6f6d 6163 735f 7265 7374 7261 696e gromacs_restrain\n-0001a4a0: 743c 2f74 6974 6c65 3e0a 3c67 2069 643d t.\n-0001a510: 0a3c 656c 6c69 7073 6520 6669 6c6c 3d22 ..restraint......m\n-0001a650: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001a660: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n-0001a670: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001a680: 6373 5f72 6573 7472 6169 6e74 3c2f 7469 cs_restraint</ti\n-0001a690: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-0001a6a0: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-0001a6b0: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n-0001a6c0: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n-0001a6d0: 3d22 4d31 3433 332e 3635 2c2d 3531 382e =\"M1433.65,-518.\n-0001a6e0: 3838 4331 3432 392e 3235 2c2d 3530 322e 88C1429.25,-502.\n-0001a6f0: 3532 2031 3431 392e 3438 2c2d 3437 332e 52 1419.48,-473.\n-0001a700: 3835 2031 3430 312e 3536 2c2d 3435 362e 85 1401.56,-456.\n-0001a710: 3039 2031 3334 332e 3433 2c2d 3339 382e 09 1343.43,-398.\n-0001a720: 3436 2031 3235 302e 3131 2c2d 3336 372e 46 1250.11,-367.\n-0001a730: 3538 2031 3139 362e 3939 2c2d 3335 332e 58 1196.99,-353.\n-0001a740: 3833 222f 3e0a 3c70 6f6c 7967 6f6e 2066 83\"/>.<polygon f\n-0001a750: 696c 6c3d 2223 3238 3266 6363 2220 7374 ill=\"#282fcc\" st\n-0001a760: 726f 6b65 3d22 2332 3832 6663 6322 2070 roke=\"#282fcc\" p\n-0001a770: 6f69 6e74 733d 2231 3139 372e 382c 2d33 oints=\"1197.8,-3\n-0001a780: 3530 2e34 3220 3131 3837 2e32 352c 2d33 50.42 1187.25,-3\n-0001a790: 3531 2e33 3820 3131 3936 2e30 392c 2d33 51.38 1196.09,-3\n-0001a7a0: 3537 2e32 3120 3131 3937 2e38 2c2d 3335 57.21 1197.8,-35\n-0001a7b0: 302e 3432 222f 3e0a 3c2f 673e 0a3c 212d 0.42\"/>.</g>.<!-\n-0001a7c0: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n-0001a7d0: 6d61 6373 5f70 756c 6c69 6e67 202d 2d3e macs_pulling -->\n-0001a7e0: 0a3c 6720 6964 3d22 6e6f 6465 3435 2220 .<g id=\"node45\" \n-0001a7f0: 636c 6173 733d 226e 6f64 6522 3e0a 3c74 class=\"node\">.<t\n-0001a800: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n-0001a810: 6772 6f6d 6163 735f 7075 6c6c 696e 673c gromacs_pulling<\n-0001a820: 2f74 6974 6c65 3e0a 3c65 6c6c 6970 7365 /title>.<ellipse\n-0001a830: 2066 696c 6c3d 2223 6266 6266 6266 2220 fill=\"#bfbfbf\" \n-0001a840: 7374 726f 6b65 3d22 626c 6163 6b22 2063 stroke=\"black\" c\n-0001a850: 783d 2238 3830 2e35 3622 2063 793d 222d x=\"880.56\" cy=\"-\n-0001a860: 3430 362e 3636 2220 7278 3d22 3331 2e32 406.66\" rx=\"31.2\n-0001a870: 3322 2072 793d 2231 332e 3337 222f 3e0a 3\" ry=\"13.37\"/>.\n-0001a880: 3c74 6578 7420 7465 7874 2d61 6e63 686f <text text-ancho\n-0001a890: 723d 226d 6964 646c 6522 2078 3d22 3838 r=\"middle\" x=\"88\n-0001a8a0: 302e 3536 2220 793d 222d 3430 342e 3136 0.56\" y=\"-404.16\n-0001a8b0: 2220 666f 6e74 2d66 616d 696c 793d 2246 \" font-family=\"F\n-0001a8c0: 7265 6553 616e 7322 2066 6f6e 742d 7369 reeSans\" font-si\n-0001a8d0: 7a65 3d22 3130 2e30 3022 3e70 756c 6c69 ze=\"10.00\">pulli\n-0001a8e0: 6e67 3c2f 7465 7874 3e0a 3c2f 673e 0a3c ng</text>.</g>.<\n-0001a8f0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0001a900: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n-0001a910: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0001a920: 6772 6f6d 6163 735f 7075 6c6c 696e 6720 gromacs_pulling \n-0001a930: 2d2d 3e0a 3c67 2069 643d 2265 6467 6531 -->.<g id=\"edge1\n-0001a940: 3539 2220 636c 6173 733d 2265 6467 6522 59\" class=\"edge\"\n-0001a950: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n-0001a960: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n-0001a970: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n-0001a980: 5f73 7263 5f67 726f 6d61 6373 5f70 756c _src_gromacs_pul\n-0001a990: 6c69 6e67 3c2f 7469 746c 653e 0a3c 7061 ling......modu\n-0001ab10: 6c65 5f73 7263 5f67 726f 6d61 6373 5f61 le_src_gromacs_a\n-0001ab20: 7070 6c69 6564 5f66 6f72 6365 733c 2f74 pplied_forces</t\n-0001ab30: 6974 6c65 3e0a 3c65 6c6c 6970 7365 2066 itle>.<ellipse f\n-0001ab40: 696c 6c3d 2223 6266 6266 6266 2220 7374 ill=\"#bfbfbf\" st\n-0001ab50: 726f 6b65 3d22 626c 6163 6b22 2063 783d roke=\"black\" cx=\n-0001ab60: 2231 3034 302e 3536 2220 6379 3d22 2d34 \"1040.56\" cy=\"-4\n-0001ab70: 3639 2e35 3322 2072 783d 2235 362e 3634 69.53\" rx=\"56.64\n-0001ab80: 2220 7279 3d22 3133 2e33 3722 2f3e 0a3c \" ry=\"13.37\"/>.<\n-0001ab90: 7465 7874 2074 6578 742d 616e 6368 6f72 text text-anchor\n-0001aba0: 3d22 6d69 6464 6c65 2220 783d 2231 3034 =\"middle\" x=\"104\n-0001abb0: 302e 3536 2220 793d 222d 3436 372e 3033 0.56\" y=\"-467.03\n-0001abc0: 2220 666f 6e74 2d66 616d 696c 793d 2246 \" font-family=\"F\n-0001abd0: 7265 6553 616e 7322 2066 6f6e 742d 7369 reeSans\" font-si\n-0001abe0: 7a65 3d22 3130 2e30 3022 3e61 7070 6c69 ze=\"10.00\">appli\n-0001abf0: 6564 5f66 6f72 6365 733c 2f74 6578 743e ed_forces</text>\n-0001ac00: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n-0001ac10: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-0001ac20: 7275 6e26 2334 353b 2667 743b 6d6f 6475 run->modu\n-0001ac30: 6c65 5f73 7263 5f67 726f 6d61 6373 5f61 le_src_gromacs_a\n-0001ac40: 7070 6c69 6564 5f66 6f72 6365 7320 2d2d pplied_forces --\n-0001ac50: 3e0a 3c67 2069 643d 2265 6467 6531 3636 >.<g id=\"edge166\n-0001ac60: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n-0001ac70: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n-0001ac80: 635f 6772 6f6d 6163 735f 6d64 7275 6e26 c_gromacs_mdrun&\n-0001ac90: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0001aca0: 7263 5f67 726f 6d61 6373 5f61 7070 6c69 rc_gromacs_appli\n-0001acb0: 6564 5f66 6f72 6365 733c 2f74 6974 6c65 ed_forces</title\n-0001acc0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-0001acd0: 6e65 2220 7374 726f 6b65 3d22 7265 6422 ne\" stroke=\"red\"\n-0001ace0: 2064 3d22 4d31 3430 372e 3339 2c2d 3532 d=\"M1407.39,-52\n-0001acf0: 372e 3343 3133 3530 2e34 352c 2d35 3139 7.3C1350.45,-519\n-0001ad00: 2e32 3520 3132 3230 2e35 322c 2d35 3030 .25 1220.52,-500\n-0001ad10: 2e36 3220 3131 3131 2e35 362c 2d34 3832 .62 1111.56,-482\n-0001ad20: 2e39 3620 3131 3035 2e37 382c 2d34 3832 .96 1105.78,-482\n-0001ad30: 2e30 3220 3130 3939 2e37 352c 2d34 3831 .02 1099.75,-481\n-0001ad40: 2e30 3220 3130 3933 2e37 342c 2d34 3739 .02 1093.74,-479\n-0001ad50: 2e39 3922 2f3e 0a3c 706f 6c79 676f 6e20 .99\"/>.<polygon \n-0001ad60: 6669 6c6c 3d22 7265 6422 2073 7472 6f6b fill=\"red\" strok\n-0001ad70: 653d 2272 6564 2220 706f 696e 7473 3d22 e=\"red\" points=\"\n-0001ad80: 3130 3934 2e31 362c 2d34 3736 2e35 3120 1094.16,-476.51 \n-0001ad90: 3130 3833 2e37 312c 2d34 3738 2e32 3620 1083.71,-478.26 \n-0001ada0: 3130 3932 2e39 372c 2d34 3833 2e34 3120 1092.97,-483.41 \n-0001adb0: 3130 3934 2e31 362c 2d34 3736 2e35 3122 1094.16,-476.51\"\n-0001adc0: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n-0001add0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001ade0: 6d64 7275 6e26 2334 353b 2667 743b 6d6f mdrun->mo\n-0001adf0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001ae00: 5f61 7070 6c69 6564 5f66 6f72 6365 735f _applied_forces_\n-0001ae10: 6177 6820 2d2d 3e0a 3c67 2069 643d 2265 awh -->.<g id=\"e\n-0001ae20: 6467 6531 3433 2220 636c 6173 733d 2265 dge143\" class=\"e\n-0001ae30: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n-0001ae40: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001ae50: 6d64 7275 6e26 2334 353b 2667 743b 6d6f mdrun->mo\n-0001ae60: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001ae70: 5f61 7070 6c69 6564 5f66 6f72 6365 735f _applied_forces_\n-0001ae80: 6177 683c 2f74 6974 6c65 3e0a 3c70 6174 awh..\n-0001af80: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ..\n-0001b220: 0a3c 6720 6964 3d22 6564 6765 3137 3322 ..<\n-0001b240: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-0001b250: 5f67 726f 6d61 6373 5f6c 6973 7465 645f _gromacs_listed_\n-0001b260: 666f 7263 6573 2623 3435 3b26 6774 3b6d forces->m\n-0001b270: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001b280: 735f 676d 786c 6962 3c2f 7469 746c 653e s_gmxlib\n-0001b290: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .\n-0001b320: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module_src_gro\n-0001b410: 6d61 6373 5f6c 6973 7465 645f 666f 7263 macs_listed_forc\n-0001b420: 6573 2623 3435 3b26 6774 3b6d 6f64 756c es->modul\n-0001b430: 655f 7372 635f 6772 6f6d 6163 735f 6e62 e_src_gromacs_nb\n-0001b440: 6e78 6d3c 2f74 6974 6c65 3e0a 3c70 6174 nxm..<\n-0001b4e0: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n-0001b4f0: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n-0001b500: 706f 696e 7473 3d22 3230 3336 2e32 322c points=\"2036.22,\n-0001b510: 2d31 3134 2e34 3620 3230 3430 2e31 372c -114.46 2040.17,\n-0001b520: 2d31 3034 2e36 3320 3230 3330 2e39 352c -104.63 2030.95,\n-0001b530: 2d31 3039 2e38 3520 3230 3336 2e32 322c -109.85 2036.22,\n-0001b540: 2d31 3134 2e34 3622 2f3e 0a3c 2f67 3e0a -114.46\"/>..\n-0001b550: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_grom\n-0001b5d0: 6163 735f 6c69 7374 6564 5f66 6f72 6365 acs_listed_force\n-0001b5e0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-0001b5f0: 5f73 7263 5f67 726f 6d61 6373 5f74 6162 _src_gromacs_tab\n-0001b600: 6c65 733c 2f74 6974 6c65 3e0a 3c70 6174 les......module_src_gro\n-0001b7b0: 6d61 6373 5f6c 6973 7465 645f 666f 7263 macs_listed_forc\n-0001b7c0: 6573 2623 3435 3b26 6774 3b6d 6f64 756c es->modul\n-0001b7d0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-0001b7e0: 7275 6e75 7469 6c69 7479 3c2f 7469 746c runutility..\n-0001b930: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....modu\n-0001ba20: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6c le_src_gromacs_l\n-0001ba30: 6973 7465 645f 666f 7263 6573 2623 3435 isted_forces-\n-0001ba40: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0001ba50: 6772 6f6d 6163 735f 6861 7264 7761 7265 gromacs_hardware\n-0001ba60: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n-0001bbb0: 0a3c 6720 6964 3d22 6564 6765 3136 3822 ..<\n-0001bbd0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-0001bbe0: 5f67 726f 6d61 6373 5f6c 6973 7465 645f _gromacs_listed_\n-0001bbf0: 666f 7263 6573 2623 3435 3b26 6774 3b6d forces->m\n-0001bc00: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001bc10: 735f 6770 755f 7574 696c 733c 2f74 6974 s_gpu_utils......module_\n-0001bf20: 7372 635f 6772 6f6d 6163 735f 6c69 7374 src_gromacs_list\n-0001bf30: 6564 5f66 6f72 6365 7326 2334 353b 2667 ed_forces-&g\n-0001bf40: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0001bf50: 6d61 6373 5f6d 646c 6962 3c2f 7469 746c macs_mdlib</titl\n-0001bf60: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-0001bf70: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n-0001bf80: 6266 6266 2220 643d 224d 3139 3739 2e35 bfbf\" d=\"M1979.5\n-0001bf90: 362c 2d32 3330 2e34 3143 3230 3136 2e33 6,-230.41C2016.3\n-0001bfa0: 392c 2d32 3535 2e37 3220 3230 3933 2e32 9,-255.72 2093.2\n-0001bfb0: 322c 2d33 3230 2e32 3420 3231 3330 2e35 2,-320.24 2130.5\n-0001bfc0: 362c 2d33 3933 2e32 3220 3231 3436 2e31 6,-393.22 2146.1\n-0001bfd0: 2c2d 3432 332e 3620 3231 3435 2e35 362c ,-423.6 2145.56,\n-0001bfe0: 2d34 3334 2e34 2032 3134 352e 3536 2c2d -434.4 2145.56,-\n-0001bff0: 3436 382e 3533 2032 3134 352e 3536 2c2d 468.53 2145.56,-\n-0001c000: 3533 332e 3420 3231 3435 2e35 362c 2d35 533.4 2145.56,-5\n-0001c010: 3333 2e34 2032 3134 352e 3536 2c2d 3533 33.4 2145.56,-53\n-0001c020: 332e 3420 3231 3435 2e35 362c 2d36 3634 3.4 2145.56,-664\n-0001c030: 2e35 3320 3136 3536 2e39 372c 2d37 3038 .53 1656.97,-708\n-0001c040: 2e31 3520 3135 3134 2e38 322c 2d37 3137 .15 1514.82,-717\n-0001c050: 2e37 3822 2f3e 0a3c 706f 6c79 676f 6e20 .78\"/>.<polygon \n-0001c060: 6669 6c6c 3d22 2362 6662 6662 6622 2073 fill=\"#bfbfbf\" s\n-0001c070: 7472 6f6b 653d 2223 6266 6266 6266 2220 troke=\"#bfbfbf\" \n-0001c080: 706f 696e 7473 3d22 3135 3134 2e31 382c points=\"1514.18,\n-0001c090: 2d37 3134 2e33 3120 3135 3034 2e34 332c -714.31 1504.43,\n-0001c0a0: 2d37 3138 2e34 3620 3135 3134 2e36 342c -718.46 1514.64,\n-0001c0b0: 2d37 3231 2e33 2031 3531 342e 3138 2c2d -721.3 1514.18,-\n-0001c0c0: 3731 342e 3331 222f 3e0a 3c2f 673e 0a3c 714.31\"/>.</g>.<\n-0001c0d0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0001c0e0: 726f 6d61 6373 5f74 6f6f 6c73 2623 3435 romacs_tools-\n-0001c0f0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0001c100: 6772 6f6d 6163 735f 6d64 7479 7065 7320 gromacs_mdtypes \n-0001c110: 2d2d 3e0a 3c67 2069 643d 2265 6467 6531 -->.<g id=\"edge1\n-0001c120: 3833 2220 636c 6173 733d 2265 6467 6522 83\" class=\"edge\"\n-0001c130: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n-0001c140: 7372 635f 6772 6f6d 6163 735f 746f 6f6c src_gromacs_tool\n-0001c150: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-0001c160: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n-0001c170: 7970 6573 3c2f 7469 746c 653e 0a3c 7061 ypes...\n-0001c320: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...mo\n-0001c390: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001c3a0: 5f74 6f6f 6c73 2623 3435 3b26 6774 3b6d _tools->m\n-0001c3b0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001c3c0: 735f 676d 786c 6962 3c2f 7469 746c 653e s_gmxlib\n-0001c3d0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_src_gro\n-0001c5e0: 6d61 6373 5f74 6f6f 6c73 2623 3435 3b26 macs_tools-&\n-0001c5f0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-0001c600: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n-0001c610: 6573 733c 2f74 6974 6c65 3e0a 3c70 6174 ess......\n-0001c770: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001c780: 6373 5f74 6f6f 6c73 2623 3435 3b26 6774 cs_tools->\n-0001c790: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0001c7a0: 6163 735f 7261 6e64 6f6d 3c2f 7469 746c acs_random</titl\n-0001c7b0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-0001c7c0: 6f6e 6522 2073 7472 6f6b 653d 2262 6c61 one\" stroke=\"bla\n-0001c7d0: 636b 2220 7374 726f 6b65 2d64 6173 6861 ck\" stroke-dasha\n-0001c7e0: 7272 6179 3d22 352c 3222 2064 3d22 4d31 rray=\"5,2\" d=\"M1\n-0001c7f0: 3532 392e 3734 2c2d 3132 3232 2e32 3943 529.74,-1222.29C\n-0001c800: 3133 3537 2e35 332c 2d31 3231 372e 3931 1357.53,-1217.91\n-0001c810: 2034 3133 2e34 342c 2d31 3139 332e 3039 413.44,-1193.09\n-0001c820: 2033 3930 2e35 362c 2d31 3137 342e 3533 390.56,-1174.53\n-0001c830: 2033 3133 2e33 372c 2d31 3131 312e 3931 313.37,-1111.91\n-0001c840: 2034 3138 2e36 352c 2d38 3338 2e36 3720 418.65,-838.67 \n-0001c850: 3432 312e 3536 2c2d 3833 332e 3331 2035 421.56,-833.31 5\n-0001c860: 3337 2e30 332c 2d36 3230 2e38 3820 3539 37.03,-620.88 59\n-0001c870: 352e 3532 2c2d 3536 302e 3539 2038 3133 5.52,-560.59 813\n-0001c880: 2e35 362c 2d34 3536 2e30 3920 3836 352e .56,-456.09 865.\n-0001c890: 3539 2c2d 3433 312e 3135 2031 3033 322e 59,-431.15 1032.\n-0001c8a0: 3333 2c2d 3431 362e 3339 2031 3131 322e 33,-416.39 1112.\n-0001c8b0: 3538 2c2d 3431 302e 3536 222f 3e0a 3c70 58,-410.56\"/>.<p\n-0001c8c0: 6f6c 7967 6f6e 2066 696c 6c3d 2262 6c61 olygon fill=\"bla\n-0001c8d0: 636b 2220 7374 726f 6b65 3d22 626c 6163 ck\" stroke=\"blac\n-0001c8e0: 6b22 2070 6f69 6e74 733d 2231 3131 332e k\" points=\"1113.\n-0001c8f0: 3133 2c2d 3431 342e 3033 2031 3132 322e 13,-414.03 1122.\n-0001c900: 3835 2c2d 3430 392e 3832 2031 3131 322e 85,-409.82 1112.\n-0001c910: 3633 2c2d 3430 372e 3034 2031 3131 332e 63,-407.04 1113.\n-0001c920: 3133 2c2d 3431 342e 3033 222f 3e0a 3c2f 13,-414.03\"/>.</\n-0001c930: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n-0001c940: 7263 5f67 726f 6d61 6373 5f74 6f6f 6c73 rc_gromacs_tools\n-0001c950: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0001c960: 7372 635f 6772 6f6d 6163 735f 636f 6d6d src_gromacs_comm\n-0001c970: 616e 646c 696e 6520 2d2d 3e0a 3c67 2069 andline -->.<g i\n-0001c980: 643d 2265 6467 6531 3737 2220 636c 6173 d=\"edge177\" clas\n-0001c990: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n-0001c9a0: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n-0001c9b0: 6163 735f 746f 6f6c 7326 2334 353b 2667 acs_tools-&g\n-0001c9c0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0001c9d0: 6d61 6373 5f63 6f6d 6d61 6e64 6c69 6e65 macs_commandline\n-0001c9e0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module_src_grom\n-0001cb80: 6163 735f 746f 6f6c 7326 2334 353b 2667 acs_tools-&g\n-0001cb90: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0001cba0: 6d61 6373 5f65 7761 6c64 3c2f 7469 746c macs_ewald.....<\n-0001cd20: 6720 6964 3d22 6564 6765 3138 3022 2063 g id=\"edge180\" c\n-0001cd30: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-0001cd50: 726f 6d61 6373 5f74 6f6f 6c73 2623 3435 romacs_tools-\n-0001cd60: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0001cd70: 6772 6f6d 6163 735f 6669 6c65 696f 3c2f gromacs_fileio...\n-0001cec0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .\n-0001d360: 0a3c 6720 6964 3d22 6564 6765 3138 3622 ..<\n-0001d380: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-0001d390: 5f67 726f 6d61 6373 5f74 6f6f 6c73 2623 _gromacs_tools&#\n-0001d3a0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0001d3b0: 635f 6772 6f6d 6163 735f 7472 616a 6563 c_gromacs_trajec\n-0001d3c0: 746f 7279 3c2f 7469 746c 653e 0a3c 7061 tory......mo\n-0001d580: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001d590: 5f74 6f6f 6c73 2623 3435 3b26 6774 3b6d _tools->m\n-0001d5a0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001d5b0: 735f 6c69 7374 6564 5f66 6f72 6365 733c s_listed_forces<\n-0001d5c0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-0001d5d0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-0001d5e0: 3d22 2332 3832 6663 6322 2073 7472 6f6b 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2e35 362c 2d33 3537 2e32 3220 3139 3737 .56,-357.22 1977\n-0001d6e0: 2e39 342c 2d33 3239 2e38 3320 3139 3733 .94,-329.83 1973\n-0001d6f0: 2e31 2c2d 3332 332e 3338 2031 3936 362e .1,-323.38 1966.\n-0001d700: 3536 2c2d 3239 342e 3335 2031 3936 322e 56,-294.35 1962.\n-0001d710: 3637 2c2d 3237 372e 3120 3139 3630 2e39 67,-277.1 1960.9\n-0001d720: 342c 2d32 3537 2e31 3620 3139 3630 2e31 4,-257.16 1960.1\n-0001d730: 372c 2d32 3432 2e31 3322 2f3e 0a3c 706f 7,-242.13\"/>.<po\n-0001d740: 6c79 676f 6e20 6669 6c6c 3d22 2332 3832 lygon fill=\"#282\n-0001d750: 6663 6322 2073 7472 6f6b 653d 2223 3238 fcc\" stroke=\"#28\n-0001d760: 3266 6363 2220 706f 696e 7473 3d22 3139 2fcc\" points=\"19\n-0001d770: 3633 2e36 352c 2d32 3431 2e35 3820 3139 63.65,-241.58 19\n-0001d780: 3539 2e37 352c 2d32 3331 2e37 3320 3139 59.75,-231.73 19\n-0001d790: 3536 2e36 352c 2d32 3431 2e38 3620 3139 56.65,-241.86 19\n-0001d7a0: 3633 2e36 352c 2d32 3431 2e35 3822 2f3e 63.65,-241.58\"/>\n-0001d7b0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n-0001d7c0: 655f 7372 635f 6772 6f6d 6163 735f 746f e_src_gromacs_to\n-0001d7d0: 6f6c 7326 2334 353b 2667 743b 6d6f 6475 ols->modu\n-0001d7e0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-0001d7f0: 646c 6962 202d 2d3e 0a3c 6720 6964 3d22 dlib -->.<g id=\"\n-0001d800: 6564 6765 3138 3222 2063 6c61 7373 3d22 edge182\" class=\"\n-0001d810: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n-0001d820: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001d830: 5f74 6f6f 6c73 2623 3435 3b26 6774 3b6d _tools->m\n-0001d840: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001d850: 735f 6d64 6c69 623c 2f74 6974 6c65 3e0a s_mdlib.\n-0001d860: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n-0001d930: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....m\n-0001da10: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001da20: 735f 6d69 6d69 6326 2334 353b 2667 743b s_mimic->\n-0001da30: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001da40: 6373 5f6d 646c 6962 3c2f 7469 746c 653e cs_mdlib\n-0001da50: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .\n-0001db00: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module_src_grom\n-0001dbd0: 6163 735f 7469 6d69 6e67 3c2f 7469 746c acs_timing..timing..\n-0001dcf0: 0a3c 6720 6964 3d22 6564 6765 3139 3022 ..<\n-0001dd10: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-0001dd20: 5f67 726f 6d61 6373 5f74 696d 696e 6726 _gromacs_timing&\n-0001dd30: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0001dd40: 7263 5f67 726f 6d61 6373 5f6d 6474 7970 rc_gromacs_mdtyp\n-0001dd50: 6573 3c2f 7469 746c 653e 0a3c 7061 7468 es.\n-0001ddc0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....m\n-0001e040: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001e050: 735f 6d6f 6475 6c61 7273 696d 756c 6174 s_modularsimulat\n-0001e060: 6f72 2623 3435 3b26 6774 3b6d 6f64 756c or->modul\n-0001e070: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-0001e080: 7479 7065 733c 2f74 6974 6c65 3e0a 3c70 types...\n-0001e190: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_\n-0001e210: 7372 635f 6772 6f6d 6163 735f 6d6f 6475 src_gromacs_modu\n-0001e220: 6c61 7273 696d 756c 6174 6f72 2623 3435 larsimulator-\n-0001e230: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0001e240: 6772 6f6d 6163 735f 676d 786c 6962 3c2f gromacs_gmxlib</\n-0001e250: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-0001e260: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-0001e270: 2223 6266 6266 6266 2220 643d 224d 3137 \"#bfbfbf\" d=\"M17\n-0001e280: 3331 2e39 342c 2d34 3535 2e39 3943 3137 31.94,-455.99C17\n-0001e290: 3234 2e30 332c 2d34 3431 2e30 3320 3137 24.03,-441.03 17\n-0001e2a0: 3130 2e33 382c 2d34 3135 2e32 3720 3136 10.38,-415.27 16\n-0001e2b0: 3938 2e35 362c 2d33 3933 2e32 3220 3136 98.56,-393.22 16\n-0001e2c0: 3038 2e34 382c 2d32 3235 2e31 3520 3135 08.48,-225.15 15\n-0001e2d0: 3833 2e37 382c 2d31 3439 2e32 3620 3134 83.78,-149.26 14\n-0001e2e0: 3036 2e35 362c 2d37 382e 3837 2031 3332 06.56,-78.87 132\n-0001e2f0: 382e 3438 2c2d 3437 2e38 3620 3130 3735 8.48,-47.86 1075\n-0001e300: 2e35 342c 2d33 352e 3534 2039 3735 2e31 .54,-35.54 975.1\n-0001e310: 362c 2d33 312e 3822 2f3e 0a3c 706f 6c79 6,-31.8\"/>.<poly\n-0001e320: 676f 6e20 6669 6c6c 3d22 2362 6662 6662 gon fill=\"#bfbfb\n-0001e330: 6622 2073 7472 6f6b 653d 2223 6266 6266 f\" stroke=\"#bfbf\n-0001e340: 6266 2220 706f 696e 7473 3d22 3937 352e bf\" points=\"975.\n-0001e350: 3231 2c2d 3238 2e33 2039 3635 2e30 392c 21,-28.3 965.09,\n-0001e360: 2d33 312e 3433 2039 3734 2e39 362c 2d33 -31.43 974.96,-3\n-0001e370: 352e 3239 2039 3735 2e32 312c 2d32 382e 5.29 975.21,-28.\n-0001e380: 3322 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 3\"/>.</g>.<!-- m\n-0001e390: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001e3a0: 735f 6d6f 6475 6c61 7273 696d 756c 6174 s_modularsimulat\n-0001e3b0: 6f72 2623 3435 3b26 6774 3b6d 6f64 756c or->modul\n-0001e3c0: 655f 7372 635f 6772 6f6d 6163 735f 6e62 e_src_gromacs_nb\n-0001e3d0: 6e78 6d20 2d2d 3e0a 3c67 2069 643d 2265 nxm -->.<g id=\"e\n-0001e3e0: 6467 6532 3034 2220 636c 6173 733d 2265 dge204\" class=\"e\n-0001e3f0: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n-0001e400: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001e410: 6d6f 6475 6c61 7273 696d 756c 6174 6f72 modularsimulator\n-0001e420: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0001e430: 7372 635f 6772 6f6d 6163 735f 6e62 6e78 src_gromacs_nbnx\n-0001e440: 6d3c 2f74 6974 6c65 3e0a 3c70 6174 6820 m......module_src_gr\n-0001e620: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n-0001e630: 756c 6174 6f72 2623 3435 3b26 6774 3b6d ulator->m\n-0001e640: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001e650: 735f 6d64 7275 6e75 7469 6c69 7479 3c2f s_mdrunutility......m\n-0001e800: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001e810: 735f 6d6f 6475 6c61 7273 696d 756c 6174 s_modularsimulat\n-0001e820: 6f72 2623 3435 3b26 6774 3b6d 6f64 756c or->modul\n-0001e830: 655f 7372 635f 6772 6f6d 6163 735f 7261 e_src_gromacs_ra\n-0001e840: 6e64 6f6d 3c2f 7469 746c 653e 0a3c 7061 ndom....<\n-0001e940: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0001e950: 726f 6d61 6373 5f6d 6f64 756c 6172 7369 romacs_modularsi\n-0001e960: 6d75 6c61 746f 7226 2334 353b 2667 743b mulator->\n-0001e970: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001e980: 6373 5f63 6f6d 6d61 6e64 6c69 6e65 202d cs_commandline -\n-0001e990: 2d3e 0a3c 6720 6964 3d22 6564 6765 3139 ->.\n-0001e9b0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-0001e9c0: 7263 5f67 726f 6d61 6373 5f6d 6f64 756c rc_gromacs_modul\n-0001e9d0: 6172 7369 6d75 6c61 746f 7226 2334 353b arsimulator-\n-0001e9e0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0001e9f0: 726f 6d61 6373 5f63 6f6d 6d61 6e64 6c69 romacs_commandli\n-0001ea00: 6e65 3c2f 7469 746c 653e 0a3c 7061 7468 ne....\n-0001ec60: 0a3c 6720 6964 3d22 6564 6765 3230 3122 ..<\n-0001ec80: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-0001ec90: 5f67 726f 6d61 6373 5f6d 6f64 756c 6172 _gromacs_modular\n-0001eca0: 7369 6d75 6c61 746f 7226 2334 353b 2667 simulator-&g\n-0001ecb0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0001ecc0: 6d61 6373 5f65 7761 6c64 3c2f 7469 746c macs_ewald.....<\n-0001ee90: 6720 6964 3d22 6564 6765 3230 3722 2063 g id=\"edge207\" c\n-0001eea0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-0001eec0: 726f 6d61 6373 5f6d 6f64 756c 6172 7369 romacs_modularsi\n-0001eed0: 6d75 6c61 746f 7226 2334 353b 2667 743b mulator->\n-0001eee0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001eef0: 6373 5f74 6173 6b61 7373 6967 6e6d 656e cs_taskassignmen\n-0001ef00: 743c 2f74 6974 6c65 3e0a 3c70 6174 6820 t..\n-0001ef70: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 ..<\n-0001efe0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0001eff0: 726f 6d61 6373 5f6d 6f64 756c 6172 7369 romacs_modularsi\n-0001f000: 6d75 6c61 746f 7226 2334 353b 2667 743b mulator->\n-0001f010: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001f020: 6373 5f66 696c 6569 6f20 2d2d 3e0a 3c67 cs_fileio -->..module_src_gr\n-0001f060: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n-0001f070: 756c 6174 6f72 2623 3435 3b26 6774 3b6d ulator->m\n-0001f080: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001f090: 735f 6669 6c65 696f 3c2f 7469 746c 653e s_fileio\n-0001f0a0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......\n-0001f250: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001f260: 6373 5f6d 6f64 756c 6172 7369 6d75 6c61 cs_modularsimula\n-0001f270: 746f 7226 2334 353b 2667 743b 6d6f 6475 tor->modu\n-0001f280: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n-0001f290: 7075 5f75 7469 6c73 3c2f 7469 746c 653e pu_utils\n-0001f2a0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......mo\n-0001f630: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001f640: 5f6d 6f64 756c 6172 7369 6d75 6c61 746f _modularsimulato\n-0001f650: 7226 2334 353b 2667 743b 6d6f 6475 6c65 r->module\n-0001f660: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n-0001f670: 756e 3c2f 7469 746c 653e 0a3c 7061 7468 un..\n-0001f6e0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 .\n-0001f750: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...modu\n-0001f7d0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-0001f7e0: 6f64 756c 6172 7369 6d75 6c61 746f 7226 odularsimulator&\n-0001f7f0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0001f800: 7263 5f67 726f 6d61 6373 5f6c 6973 7465 rc_gromacs_liste\n-0001f810: 645f 666f 7263 6573 3c2f 7469 746c 653e d_forces\n-0001f820: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..<\n-0001f8d0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-0001f8e0: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-0001f8f0: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-0001f900: 3139 3432 2e38 362c 2d32 3430 2e37 3820 1942.86,-240.78 \n-0001f910: 3139 3437 2e33 392c 2d32 3331 2e32 3120 1947.39,-231.21 \n-0001f920: 3139 3337 2e38 382c 2d32 3335 2e38 3720 1937.88,-235.87 \n-0001f930: 3139 3432 2e38 362c 2d32 3430 2e37 3822 1942.86,-240.78\"\n-0001f940: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />....modu\n-0001f9c0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-0001f9d0: 6f64 756c 6172 7369 6d75 6c61 746f 7226 odularsimulator&\n-0001f9e0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0001f9f0: 7263 5f67 726f 6d61 6373 5f63 6f6d 7061 rc_gromacs_compa\n-0001fa00: 743c 2f74 6974 6c65 3e0a 3c70 6174 6820 t....\n-0001fb00: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_gr\n-0001fb80: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n-0001fb90: 756c 6174 6f72 2623 3435 3b26 6774 3b6d ulator->m\n-0001fba0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001fbb0: 735f 6d64 6c69 623c 2f74 6974 6c65 3e0a s_mdlib.\n-0001fbc0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..\n-0001fd20: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module\n-0001fda0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6f64 _src_gromacs_mod\n-0001fdb0: 756c 6172 7369 6d75 6c61 746f 7226 2334 ularsimulator\n-0001fdc0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0001fdd0: 5f67 726f 6d61 6373 5f70 756c 6c69 6e67 _gromacs_pulling\n-0001fde0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module\n-0001ff80: 5f73 7263 5f67 726f 6d61 6373 5f75 7469 _src_gromacs_uti\n-0001ff90: 6c69 7479 2623 3435 3b26 6774 3b6d 6f64 lity->mod\n-0001ffa0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001ffb0: 6770 755f 7574 696c 733c 2f74 6974 6c65 gpu_utils</title\n-0001ffc0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-0001ffd0: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n-0001ffe0: 6662 6622 2064 3d22 4d31 3939 372e 3837 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2215.19,-167.\n-000200d0: 3136 2032 3230 352e 3432 2c2d 3137 312e 16 2205.42,-171.\n-000200e0: 3236 2032 3231 302e 3131 2c2d 3137 362e 26 2210.11,-176.\n-000200f0: 3436 222f 3e0a 3c2f 673e 0a3c 212d 2d20 46\"/>.</g>.<!-- \n-00020100: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00020110: 6373 5f75 7469 6c69 7479 2623 3435 3b26 cs_utility-&\n-00020120: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00020130: 6f6d 6163 735f 636f 6d70 6174 202d 2d3e omacs_compat -->\n-00020140: 0a3c 6720 6964 3d22 6564 6765 3230 3922 .<g id=\"edge209\"\n-00020150: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n-00020160: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00020170: 5f67 726f 6d61 6373 5f75 7469 6c69 7479 _gromacs_utility\n-00020180: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00020190: 7372 635f 6772 6f6d 6163 735f 636f 6d70 src_gromacs_comp\n-000201a0: 6174 3c2f 7469 746c 653e 0a3c 7061 7468 at.\n-00020210: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....\n-00020300: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00020310: 6373 5f65 7373 656e 7469 616c 6479 6e61 cs_essentialdyna\n-00020320: 6d69 6373 2623 3435 3b26 6774 3b6d 6f64 mics->mod\n-00020330: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00020340: 6d64 7479 7065 733c 2f74 6974 6c65 3e0a mdtypes.\n-00020350: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....module_src_grom\n-00020510: 6163 735f 6573 7365 6e74 6961 6c64 796e acs_essentialdyn\n-00020520: 616d 6963 7326 2334 353b 2667 743b 6d6f amics->mo\n-00020530: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00020540: 5f67 6d78 6c69 623c 2f74 6974 6c65 3e0a _gmxlib.\n-00020550: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..\n-00020680: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...\n-00020700: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00020710: 6373 5f65 7373 656e 7469 616c 6479 6e61 cs_essentialdyna\n-00020720: 6d69 6373 2623 3435 3b26 6774 3b6d 6f64 mics->mod\n-00020730: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00020740: 6d64 7275 6e75 7469 6c69 7479 3c2f 7469 mdrunutility</ti\n-00020750: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-00020760: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-00020770: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n-00020780: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n-00020790: 3d22 4d31 3330 392e 3939 2c2d 3335 332e =\"M1309.99,-353.\n-000207a0: 3035 4331 3233 392e 3338 2c2d 3336 342e 05C1239.38,-364.\n-000207b0: 3832 2031 3131 392e 3039 2c2d 3338 352e 82 1119.09,-385.\n-000207c0: 3820 3131 3132 2e35 362c 2d33 3933 2e32 8 1112.56,-393.2\n-000207d0: 3220 3131 3035 2e39 352c 2d34 3030 2e37 2 1105.95,-400.7\n-000207e0: 3220 3131 3037 2e36 2c2d 3437 332e 3032 2 1107.6,-473.02\n-000207f0: 2031 3130 362e 3536 2c2d 3438 322e 3936 1106.56,-482.96\n-00020800: 2031 3130 332e 3331 2c2d 3531 332e 3833 1103.31,-513.83\n-00020810: 2031 3039 372e 3933 2c2d 3534 392e 3238 1097.93,-549.28\n-00020820: 2031 3039 342e 3331 2c2d 3537 312e 3732 1094.31,-571.72\n-00020830: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n-00020840: 6c3d 2223 3238 3266 6363 2220 7374 726f l=\"#282fcc\" stro\n-00020850: 6b65 3d22 2332 3832 6663 6322 2070 6f69 ke=\"#282fcc\" poi\n-00020860: 6e74 733d 2231 3039 302e 3836 2c2d 3537 nts=\"1090.86,-57\n-00020870: 312e 3139 2031 3039 322e 372c 2d35 3831 1.19 1092.7,-581\n-00020880: 2e36 3220 3130 3937 2e37 362c 2d35 3732 .62 1097.76,-572\n-00020890: 2e33 3120 3130 3930 2e38 362c 2d35 3731 .31 1090.86,-571\n-000208a0: 2e31 3922 2f3e 0a3c 2f67 3e0a 3c21 2d2d .19\"/>.</g>.<!--\n-000208b0: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n-000208c0: 6163 735f 6573 7365 6e74 6961 6c64 796e acs_essentialdyn\n-000208d0: 616d 6963 7326 2334 353b 2667 743b 6d6f amics->mo\n-000208e0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000208f0: 5f63 6f6d 6d61 6e64 6c69 6e65 202d 2d3e 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6f6b 653d 2223 fbfbf\" stroke=\"#\n-00020cc0: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n-00020cd0: 3837 362e 3534 2c2d 3839 302e 3733 2038 876.54,-890.73 8\n-00020ce0: 3835 2e33 322c 2d38 3936 2e36 3620 3838 85.32,-896.66 88\n-00020cf0: 322e 3135 2c2d 3838 362e 3535 2038 3736 2.15,-886.55 876\n-00020d00: 2e35 342c 2d38 3930 2e37 3322 2f3e 0a3c .54,-890.73\"/>.<\n-00020d10: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module_\n-00020d90: 7372 635f 6772 6f6d 6163 735f 6573 7365 src_gromacs_esse\n-00020da0: 6e74 6961 6c64 796e 616d 6963 7326 2334 ntialdynamics\n-00020db0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00020dc0: 5f67 726f 6d61 6373 5f64 6f6d 6465 633c _gromacs_domdec<\n-00020dd0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-00020de0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-00020df0: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n-00020e00: 652d 6461 7368 6172 7261 793d 2235 2c32 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romacs_essential\n-00020ef0: 6479 6e61 6d69 6373 2623 3435 3b26 6774 dynamics->\n-00020f00: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00020f10: 6163 735f 6d64 6c69 6220 2d2d 3e0a 3c67 acs_mdlib -->.<g\n-00020f20: 2069 643d 2265 6467 6532 3134 2220 636c id=\"edge214\" cl\n-00020f30: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n-00020f40: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n-00020f50: 6f6d 6163 735f 6573 7365 6e74 6961 6c64 omacs_essentiald\n-00020f60: 796e 616d 6963 7326 2334 353b 2667 743b ynamics->\n-00020f70: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00020f80: 6373 5f6d 646c 6962 3c2f 7469 746c 653e cs_mdlib\n-00020f90: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ...\n-000210a0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...modul\n-00021110: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00021120: 6c69 6226 2334 353b 2667 743b 6d6f 6475 lib->modu\n-00021130: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00021140: 6474 7970 6573 3c2f 7469 746c 653e 0a3c dtypes.<\n-00021150: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00021160: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n-00021170: 224d 3134 3532 2e36 382c 2d37 3238 2e34 \"M1452.68,-728.4\n-00021180: 3243 3134 3139 2e35 342c 2d37 3336 2e34 2C1419.54,-736.4\n-00021190: 3120 3133 3538 2e37 332c 2d37 3531 2e33 1 1358.73,-751.3\n-000211a0: 3520 3133 3038 2e35 362c 2d37 3730 2e34 5 1308.56,-770.4\n-000211b0: 3420 3132 3632 2e34 362c 2d37 3837 2e39 4 1262.46,-787.9\n-000211c0: 3820 3132 3131 2e36 332c 2d38 3134 2e38 8 1211.63,-814.8\n-000211d0: 2031 3137 392e 3436 2c2d 3833 312e 3235 1179.46,-831.25\n-000211e0: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>..<\n-00021250: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mod\n-000212c0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000212d0: 6d64 6c69 6226 2334 353b 2667 743b 6d6f mdlib->mo\n-000212e0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000212f0: 5f67 6d78 6c69 623c 2f74 6974 6c65 3e0a _gmxlib.\n-00021300: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....modu\n-000214d0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-000214e0: 646c 6962 2623 3435 3b26 6774 3b6d 6f64 dlib->mod\n-000214f0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00021500: 6d64 7370 616e 3c2f 7469 746c 653e 0a3c mdspan.<\n-00021510: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00021520: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n-00021530: 224d 3134 3438 2e30 332c 2d37 3230 2e37 \"M1448.03,-720.7\n-00021540: 3943 3133 3933 2e33 322c 2d37 3231 2e31 9C1393.32,-721.1\n-00021550: 3520 3132 3731 2e31 352c 2d37 3136 2e33 5 1271.15,-716.3\n-00021560: 3820 3131 3831 2e35 362c 2d36 3731 2e35 8 1181.56,-671.5\n-00021570: 3720 3131 3636 2e31 332c 2d36 3633 2e38 7 1166.13,-663.8\n-00021580: 3620 3131 3638 2e39 332c 2d36 3532 2e35 6 1168.93,-652.5\n-00021590: 3220 3131 3533 2e35 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romacs_mdlib-\n-000216e0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-000216f0: 6772 6f6d 6163 735f 6e62 6e78 6d20 2d2d gromacs_nbnxm --\n-00021700: 3e0a 3c67 2069 643d 2265 6467 6532 3239 >..\n-00021720: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n-00021730: 635f 6772 6f6d 6163 735f 6d64 6c69 6226 c_gromacs_mdlib&\n-00021740: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00021750: 7263 5f67 726f 6d61 6373 5f6e 626e 786d rc_gromacs_nbnxm\n-00021760: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module_src_gro\n-00021970: 6d61 6373 5f6d 646c 6962 2623 3435 3b26 macs_mdlib-&\n-00021980: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00021990: 6f6d 6163 735f 7461 626c 6573 3c2f 7469 omacs_tables..\n-00021ba0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ...\n-00021bf0: 3c67 2069 643d 2265 6467 6532 3334 2220 .module_src_\n-00021c20: 6772 6f6d 6163 735f 6d64 6c69 6226 2334 gromacs_mdlib\n-00021c30: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 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6c65 3e0a 3c70 6174 6820 b......module\n-00023e30: 5f73 7263 5f67 726f 6d61 6373 5f72 6573 _src_gromacs_res\n-00023e40: 7472 6169 6e74 2623 3435 3b26 6774 3b6d traint->m\n-00023e50: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00023e60: 735f 646f 6d64 6563 3c2f 7469 746c 653e s_domdec\n-00023e70: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..<\n-00023f20: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-00023f30: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-00023f40: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-00023f50: 3135 3432 2e34 342c 2d32 3930 2e37 3320 1542.44,-290.73 \n-00023f60: 3135 3531 2e39 332c 2d32 3836 2e30 3220 1551.93,-286.02 \n-00023f70: 3135 3431 2e35 382c 2d32 3833 2e37 3820 1541.58,-283.78 \n-00023f80: 3135 3432 2e34 342c 2d32 3930 2e37 3322 1542.44,-290.73\"\n-00023f90: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />...<\n-00023fe0: 6720 6964 3d22 6564 6765 3234 3222 2063 g id=\"edge242\" c\n-00023ff0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00024010: 726f 6d61 6373 5f70 756c 6c69 6e67 2623 romacs_pulling&#\n-00024020: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00024030: 635f 6772 6f6d 6163 735f 6d64 7479 7065 c_gromacs_mdtype\n-00024040: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s....\n-000241b0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..modul\n-00024220: 655f 7372 635f 6772 6f6d 6163 735f 7075 e_src_gromacs_pu\n-00024230: 6c6c 696e 6726 2334 353b 2667 743b 6d6f lling->mo\n-00024240: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00024250: 5f67 6d78 6c69 623c 2f74 6974 6c65 3e0a _gmxlib.\n-00024260: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....mo\n-00024400: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00024410: 5f70 756c 6c69 6e67 2623 3435 3b26 6774 _pulling->\n-00024420: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00024430: 6163 735f 6d64 7275 6e75 7469 6c69 7479 acs_mdrunutility\n-00024440: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module_src_gro\n-00024640: 6d61 6373 5f70 756c 6c69 6e67 2623 3435 macs_pulling-\n-00024650: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00024660: 6772 6f6d 6163 735f 636f 6d6d 616e 646c gromacs_commandl\n-00024670: 696e 653c 2f74 6974 6c65 3e0a 3c70 6174 ine......module_\n-00024860: 7372 635f 6772 6f6d 6163 735f 7075 6c6c src_gromacs_pull\n-00024870: 696e 6726 2334 353b 2667 743b 6d6f 6475 ing->modu\n-00024880: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n-00024890: 696c 6569 6f3c 2f74 6974 6c65 3e0a 3c70 ileio....\n-00024a00: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..modul\n-00024a70: 655f 7372 635f 6772 6f6d 6163 735f 7075 e_src_gromacs_pu\n-00024a80: 6c6c 696e 6726 2334 353b 2667 743b 6d6f lling->mo\n-00024a90: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00024aa0: 5f64 6f6d 6465 633c 2f74 6974 6c65 3e0a _domdec.\n-00024ab0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ...\n-00024c00: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module\n-00024c70: 5f73 7263 5f67 726f 6d61 6373 5f70 756c _src_gromacs_pul\n-00024c80: 6c69 6e67 2623 3435 3b26 6774 3b6d 6f64 ling->mod\n-00024c90: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00024ca0: 6d64 6c69 623c 2f74 6974 6c65 3e0a 3c70 mdlib..\n-00024e40: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....mo\n-00024ec0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00024ed0: 5f61 7070 6c69 6564 5f66 6f72 6365 7326 _applied_forces&\n-00024ee0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00024ef0: 7263 5f70 726f 6772 616d 735f 6d64 7275 rc_programs_mdru\n-00024f00: 6e5f 7465 7374 733c 2f74 6974 6c65 3e0a n_tests.\n-00024f10: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ...<\n-00025060: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00025070: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n-00025080: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n-00025090: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000250a0: 5f6d 6474 7970 6573 202d 2d3e 0a3c 6720 _mdtypes -->..module_src_gro\n-000250e0: 6d61 6373 5f61 7070 6c69 6564 5f66 6f72 macs_applied_for\n-000250f0: 6365 7326 2334 353b 2667 743b 6d6f 6475 ces->modu\n-00025100: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00025110: 6474 7970 6573 3c2f 7469 746c 653e 0a3c dtypes.<\n-00025120: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00025130: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-00025140: 2220 643d 224d 3130 3339 2e36 352c 2d34 \" d=\"M1039.65,-4\n-00025150: 3833 2e32 4331 3033 382e 3233 2c2d 3530 83.2C1038.23,-50\n-00025160: 332e 3835 2031 3033 352e 3532 2c2d 3534 3.85 1035.52,-54\n-00025170: 362e 3034 2031 3033 342e 3536 2c2d 3538 6.04 1034.56,-58\n-00025180: 312e 3833 2031 3033 322e 3731 2c2d 3635 1.83 1032.71,-65\n-00025190: 302e 3639 2031 3033 382e 3237 2c2d 3636 0.69 1038.27,-66\n-000251a0: 392e 3632 2031 3036 312e 3536 2c2d 3733 9.62 1061.56,-73\n-000251b0: 342e 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roke=\"red\" point\n-00025c20: 733d 2232 3138 342e 3536 2c2d 3335 2e36 s=\"2184.56,-35.6\n-00025c30: 3520 3231 3934 2e34 322c 2d33 312e 3737 5 2194.42,-31.77\n-00025c40: 2032 3138 342e 3239 2c2d 3238 2e36 3620 2184.29,-28.66 \n-00025c50: 3231 3834 2e35 362c 2d33 352e 3635 222f 2184.56,-35.65\"/\n-00025c60: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n-00025c70: 6c65 5f73 7263 5f67 726f 6d61 6373 5f61 le_src_gromacs_a\n-00025c80: 7070 6c69 6564 5f66 6f72 6365 7326 2334 pplied_forces\n-00025c90: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00025ca0: 5f67 726f 6d61 6373 5f72 616e 646f 6d20 _gromacs_random \n-00025cb0: 2d2d 3e0a 3c67 2069 643d 2265 6467 6532 -->.<g id=\"edge2\n-00025cc0: 3630 2220 636c 6173 733d 2265 6467 6522 60\" class=\"edge\"\n-00025cd0: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n-00025ce0: 7372 635f 6772 6f6d 6163 735f 6170 706c src_gromacs_appl\n-00025cf0: 6965 645f 666f 7263 6573 2623 3435 3b26 ied_forces-&\n-00025d00: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00025d10: 6f6d 6163 735f 7261 6e64 6f6d 3c2f 7469 omacs_random</ti\n-00025d20: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-00025d30: 226e 6f6e 6522 2073 7472 6f6b 653d 2262 \"none\" stroke=\"b\n-00025d40: 6c61 636b 2220 7374 726f 6b65 2d64 6173 lack\" stroke-das\n-00025d50: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n-00025d60: 4d31 3036 322e 3338 2c2d 3435 372e 3038 M1062.38,-457.08\n-00025d70: 4331 3038 302e 3936 2c2d 3434 372e 3332 C1080.96,-447.32\n-00025d80: 2031 3130 372e 382c 2d34 3333 2e32 3420 1107.8,-433.24 \n-00025d90: 3131 3238 2e30 372c 2d34 3232 2e36 222f 1128.07,-422.6\"/\n-00025da0: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n-00025db0: 2262 6c61 636b 2220 7374 726f 6b65 3d22 \"black\" stroke=\"\n-00025dc0: 626c 6163 6b22 2070 6f69 6e74 733d 2231 black\" points=\"1\n-00025dd0: 3132 392e 3932 2c2d 3432 352e 3539 2031 129.92,-425.59 1\n-00025de0: 3133 372e 3135 2c2d 3431 372e 3834 2031 137.15,-417.84 1\n-00025df0: 3132 362e 3637 2c2d 3431 392e 3339 2031 126.67,-419.39 1\n-00025e00: 3132 392e 3932 2c2d 3432 352e 3539 222f 129.92,-425.59\"/\n-00025e10: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n-00025e20: 6c65 5f73 7263 5f67 726f 6d61 6373 5f61 le_src_gromacs_a\n-00025e30: 7070 6c69 6564 5f66 6f72 6365 7326 2334 pplied_forces\n-00025e40: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00025e50: 5f67 726f 6d61 6373 5f63 6f6d 6d61 6e64 _gromacs_command\n-00025e60: 6c69 6e65 202d 2d3e 0a3c 6720 6964 3d22 line -->.<g id=\"\n-00025e70: 6564 6765 3234 3722 2063 6c61 7373 3d22 edge247\" class=\"\n-00025e80: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n-00025e90: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00025ea0: 5f61 7070 6c69 6564 5f66 6f72 6365 7326 _applied_forces&\n-00025eb0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00025ec0: 7263 5f67 726f 6d61 6373 5f63 6f6d 6d61 rc_gromacs_comma\n-00025ed0: 6e64 6c69 6e65 3c2f 7469 746c 653e 0a3c ndline.<\n-00025ee0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00025ef0: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n-00025f00: 7374 726f 6b65 2d64 6173 6861 7272 6179 stroke-dasharray\n-00025f10: 3d22 352c 3222 2064 3d22 4d31 3031 352e =\"5,2\" d=\"M1015.\n-00025f20: 3737 2c2d 3438 312e 3632 4339 3532 2e38 77,-481.62C952.8\n-00025f30: 332c 2d35 3130 2e37 3920 3738 342e 3431 3,-510.79 784.41\n-00025f40: 2c2d 3539 352e 3138 2036 3739 2e35 362c ,-595.18 679.56,\n-00025f50: 2d37 3037 2e35 3720 3630 342e 3633 2c2d -707.57 604.63,-\n-00025f60: 3738 372e 3838 2036 3137 2e37 312c 2d38 787.88 617.71,-8\n-00025f70: 3330 2e35 2035 3538 2e35 362c 2d39 3233 30.5 558.56,-923\n-00025f80: 2e30 3520 3535 322e 3539 2c2d 3933 322e .05 552.59,-932.\n-00025f90: 3339 2035 3435 2e35 2c2d 3934 322e 3338 39 545.5,-942.38\n-00025fa0: 2035 3339 2e32 372c 2d39 3530 2e38 3422 539.27,-950.84\"\n-00025fb0: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />..<\n-00026020: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>..\n-00026070: 3c67 2069 643d 2265 6467 6532 3539 2220 .module_src_\n-000260a0: 6772 6f6d 6163 735f 6170 706c 6965 645f gromacs_applied_\n-000260b0: 666f 7263 6573 2623 3435 3b26 6774 3b6d forces->m\n-000260c0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000260d0: 735f 6577 616c 643c 2f74 6974 6c65 3e0a s_ewald.\n-000260e0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .<\n-00026190: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-000261a0: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-000261b0: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-000261c0: 3138 3337 2e33 352c 2d37 3836 2e35 3920 1837.35,-786.59 \n-000261d0: 3138 3437 2e33 342c 2d37 3833 2e30 3820 1847.34,-783.08 \n-000261e0: 3138 3337 2e33 332c 2d37 3739 2e35 3920 1837.33,-779.59 \n-000261f0: 3138 3337 2e33 352c 2d37 3836 2e35 3922 1837.35,-786.59\"\n-00026200: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />....module\n-00026280: 5f73 7263 5f67 726f 6d61 6373 5f61 7070 _src_gromacs_app\n-00026290: 6c69 6564 5f66 6f72 6365 7326 2334 353b lied_forces-\n-000262a0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-000262b0: 726f 6d61 6373 5f66 696c 6569 6f3c 2f74 romacs_fileio</t\n-000262c0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-000262d0: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-000262e0: 2362 6662 6662 6622 2064 3d22 4d31 3033 #bfbfbf\" d=\"M103\n-000262f0: 342e 3133 2c2d 3438 322e 3933 4331 3031 4.13,-482.93C101\n-00026300: 302e 3939 2c2d 3532 382e 3236 2039 3331 0.99,-528.26 931\n-00026310: 2e37 392c 2d36 3839 2e37 3620 3930 312e .79,-689.76 901.\n-00026320: 3536 2c2d 3833 332e 3331 2038 3937 2e39 56,-833.31 897.9\n-00026330: 322c 2d38 3530 2e36 3120 3839 362e 3137 2,-850.61 896.17\n-00026340: 2c2d 3837 302e 3535 2038 3935 2e33 332c ,-870.55 895.33,\n-00026350: 2d38 3835 2e35 3622 2f3e 0a3c 706f 6c79 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653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-00026450: 6d61 6373 5f61 7070 6c69 6564 5f66 6f72 macs_applied_for\n-00026460: 6365 7326 2334 353b 2667 743b 6d6f 6475 ces->modu\n-00026470: 6c65 5f73 7263 5f67 726f 6d61 6373 5f64 le_src_gromacs_d\n-00026480: 6f6d 6465 633c 2f74 6974 6c65 3e0a 3c70 omdec..\n-00026610: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....\n-00026840: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00026850: 6373 5f61 7070 6c69 6564 5f66 6f72 6365 cs_applied_force\n-00026860: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-00026870: 5f73 7263 5f67 726f 6d61 6373 5f6f 7074 _src_gromacs_opt\n-00026880: 696f 6e73 3c2f 7469 746c 653e 0a3c 7061 ions...\n-000269a0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 .\n-000269f0: 0a3c 6720 6964 3d22 6564 6765 3235 3622 ..<\n-00026a10: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00026a20: 5f67 726f 6d61 6373 5f61 7070 6c69 6564 _gromacs_applied\n-00026a30: 5f66 6f72 6365 7326 2334 353b 2667 743b _forces->\n-00026a40: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00026a50: 6373 5f6d 646c 6962 3c2f 7469 746c 653e cs_mdlib\n-00026a60: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..\n-00026b70: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....modu\n-00026db0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f63 le_src_gromacs_c\n-00026dc0: 6f72 7265 6c61 7469 6f6e 6675 6e63 7469 orrelationfuncti\n-00026dd0: 6f6e 7326 2334 353b 2667 743b 6d6f 6475 ons->modu\n-00026de0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f63 le_src_gromacs_c\n-00026df0: 6f6d 6d61 6e64 6c69 6e65 3c2f 7469 746c ommandline</titl\n-00026e00: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-00026e10: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n-00026e20: 3266 6363 2220 643d 224d 3130 3333 2e33 2fcc\" d=\"M1033.3\n-00026e30: 2c2d 3130 3238 2e34 3343 3934 332e 3535 ,-1028.43C943.55\n-00026e40: 2c2d 3130 3139 2e36 3720 3737 312e 3037 ,-1019.67 771.07\n-00026e50: 2c2d 3130 3032 2e34 3920 3632 342e 3536 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655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00026f50: 6669 6c65 696f 202d 2d3e 0a3c 6720 6964 fileio -->.<g id\n-00026f60: 3d22 6564 6765 3236 3322 2063 6c61 7373 =\"edge263\" class\n-00026f70: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n-00026f80: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00026f90: 6373 5f63 6f72 7265 6c61 7469 6f6e 6675 cs_correlationfu\n-00026fa0: 6e63 7469 6f6e 7326 2334 353b 2667 743b nctions->\n-00026fb0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00026fc0: 6373 5f66 696c 6569 6f3c 2f74 6974 6c65 cs_fileio</title\n-00026fd0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-00026fe0: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n-00026ff0: 6662 6622 2064 3d22 4d31 3130 322e 3439 fbf\" d=\"M1102.49\n-00027000: 2c2d 3130 3231 2e39 3843 3131 3131 2e37 ,-1021.98C1111.7\n-00027010: 372c 2d31 3030 352e 3737 2031 3132 342e 7,-1005.77 1124.\n-00027020: 3133 2c2d 3937 372e 3237 2031 3130 392e 13,-977.27 1109.\n-00027030: 3536 2c2d 3935 392e 3035 2031 3038 372e 56,-959.05 1087.\n-00027040: 3631 2c2d 3933 312e 3631 2039 3836 2e34 61,-931.61 986.4\n-00027050: 392c 2d39 3138 2e36 3120 3933 312e 312c 9,-918.61 931.1,\n-00027060: 2d39 3133 2e34 3622 2f3e 0a3c 706f 6c79 -913.46\"/>.<poly\n-00027070: 676f 6e20 6669 6c6c 3d22 2362 6662 6662 gon fill=\"#bfbfb\n-00027080: 6622 2073 7472 6f6b 653d 2223 6266 6266 f\" stroke=\"#bfbf\n-00027090: 6266 2220 706f 696e 7473 3d22 3933 312e bf\" points=\"931.\n-000270a0: 3237 2c2d 3930 392e 3936 2039 3230 2e39 27,-909.96 920.9\n-000270b0: 392c 2d39 3132 2e35 3620 3933 302e 3634 9,-912.56 930.64\n-000270c0: 2c2d 3931 362e 3933 2039 3331 2e32 372c ,-916.93 931.27,\n-000270d0: 2d39 3039 2e39 3622 2f3e 0a3c 2f67 3e0a -909.96\"/>.</g>.\n-000270e0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n-000270f0: 6772 6f6d 6163 735f 636f 7272 656c 6174 gromacs_correlat\n-00027100: 696f 6e66 756e 6374 696f 6e73 2623 3435 ionfunctions-\n-00027110: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00027120: 6772 6f6d 6163 735f 6666 7420 2d2d 3e0a gromacs_fft -->.\n-00027130: 3c67 2069 643d 2265 6467 6532 3632 2220 <g id=\"edge262\" \n-00027140: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n-00027150: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n-00027160: 6772 6f6d 6163 735f 636f 7272 656c 6174 gromacs_correlat\n-00027170: 696f 6e66 756e 6374 696f 6e73 2623 3435 ionfunctions-\n-00027180: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00027190: 6772 6f6d 6163 735f 6666 743c 2f74 6974 gromacs_fft</tit\n-000271a0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-000271b0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n-000271c0: 3832 6663 6322 2064 3d22 4d31 3136 352e 82fcc\" d=\"M1165.\n-000271d0: 3939 2c2d 3130 3334 2e32 3543 3133 3336 99,-1034.25C1336\n-000271e0: 2e31 362c 2d31 3033 312e 3436 2031 3737 .16,-1031.46 177\n-000271f0: 352e 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2e34 3622 2261.64,-740.46\"\n-000272e0: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n-000272f0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00027300: 6170 706c 6965 645f 666f 7263 6573 5f61 applied_forces_a\n-00027310: 7768 2623 3435 3b26 6774 3b6d 6f64 756c wh->modul\n-00027320: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00027330: 7479 7065 7320 2d2d 3e0a 3c67 2069 643d types -->.<g id=\n-00027340: 2265 6467 6532 3730 2220 636c 6173 733d \"edge270\" class=\n-00027350: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n-00027360: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00027370: 735f 6170 706c 6965 645f 666f 7263 6573 s_applied_forces\n-00027380: 5f61 7768 2623 3435 3b26 6774 3b6d 6f64 _awh->mod\n-00027390: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000273a0: 6d64 7479 7065 733c 2f74 6974 6c65 3e0a mdtypes.\n-000273b0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....modu\n-00027700: 6c65 5f73 7263 5f67 726f 6d61 6373 5f61 le_src_gromacs_a\n-00027710: 7070 6c69 6564 5f66 6f72 6365 735f 6177 pplied_forces_aw\n-00027720: 6826 2334 353b 2667 743b 6d6f 6475 6c65 h->module\n-00027730: 5f73 7263 5f67 726f 6d61 6373 5f6d 6473 _src_gromacs_mds\n-00027740: 7061 6e3c 2f74 6974 6c65 3e0a 3c70 6174 pan...\n-00027890: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module_src_grom\n-00027920: 6163 735f 6170 706c 6965 645f 666f 7263 acs_applied_forc\n-00027930: 6573 5f61 7768 2623 3435 3b26 6774 3b6d es_awh->m\n-00027940: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00027950: 735f 6d64 7275 6e75 7469 6c69 7479 3c2f s_mdrunutility...\n-00027a60: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...mo\n-00027cc0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00027cd0: 5f61 7070 6c69 6564 5f66 6f72 6365 735f _applied_forces_\n-00027ce0: 6177 6826 2334 353b 2667 743b 6d6f 6475 awh->modu\n-00027cf0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n-00027d00: 696c 6569 6f3c 2f74 6974 6c65 3e0a 3c70 ileio.....\n-00027e40: 3c67 2069 643d 2265 6467 6532 3736 2220 .module_src_\n-00027e70: 6772 6f6d 6163 735f 6170 706c 6965 645f gromacs_applied_\n-00027e80: 666f 7263 6573 5f61 7768 2623 3435 3b26 forces_awh-&\n-00027e90: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00027ea0: 6f6d 6163 735f 7472 616a 6563 746f 7279 omacs_trajectory\n-00027eb0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......m\n-000281d0: 6f64 756c 655f 7372 635f 7465 7374 7574 odule_src_testut\n-000281e0: 696c 7326 2334 353b 2667 743b 6d6f 6475 ils->modu\n-000281f0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6f le_src_gromacs_o\n-00028200: 6e6c 696e 6568 656c 703c 2f74 6974 6c65 nlinehelp</title\n-00028210: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-00028220: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n-00028230: 6663 6322 2073 7472 6f6b 652d 6461 7368 fcc\" stroke-dash\n-00028240: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n-00028250: 3234 3834 2e34 312c 2d39 3632 2e36 3143 2484.41,-962.61C\n-00028260: 3234 3739 2e35 332c 2d39 3631 2e32 2032 2479.53,-961.2 2\n-00028270: 3437 342e 3433 2c2d 3935 392e 3931 2032 474.43,-959.91 2\n-00028280: 3436 392e 3536 2c2d 3935 392e 3035 2032 469.56,-959.05 2\n-00028290: 3239 302e 3533 2c2d 3932 372e 3239 2031 290.53,-927.29 1\n-000282a0: 3732 352e 3439 2c2d 3931 342e 3720 3135 725.49,-914.7 15\n-000282b0: 3530 2e30 352c 2d39 3131 2e34 3922 2f3e 50.05,-911.49\"/>\n-000282c0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n-000282d0: 2332 3832 6663 6322 2073 7472 6f6b 653d #282fcc\" stroke=\n-000282e0: 2223 3238 3266 6363 2220 706f 696e 7473 \"#282fcc\" points\n-000282f0: 3d22 3135 3439 2e38 352c 2d39 3037 2e39 =\"1549.85,-907.9\n-00028300: 3920 3135 3339 2e37 392c 2d39 3131 2e33 9 1539.79,-911.3\n-00028310: 3120 3135 3439 2e37 332c 2d39 3134 2e39 1 1549.73,-914.9\n-00028320: 3920 3135 3439 2e38 352c 2d39 3037 2e39 9 1549.85,-907.9\n-00028330: 3922 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 9\"/>.</g>.<!-- m\n-00028340: 6f64 756c 655f 7372 635f 7465 7374 7574 odule_src_testut\n-00028350: 696c 7326 2334 353b 2667 743b 6d6f 6475 ils->modu\n-00028360: 6c65 5f73 7263 5f67 726f 6d61 6373 5f68 le_src_gromacs_h\n-00028370: 6172 6477 6172 6520 2d2d 3e0a 3c67 2069 ardware -->.<g i\n-00028380: 643d 2265 6467 6532 3636 2220 636c 6173 d=\"edge266\" clas\n-00028390: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n-000283a0: 3e6d 6f64 756c 655f 7372 635f 7465 7374 >module_src_test\n-000283b0: 7574 696c 7326 2334 353b 2667 743b 6d6f utils->mo\n-000283c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000283d0: 5f68 6172 6477 6172 653c 2f74 6974 6c65 _hardware</title\n-000283e0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-000283f0: 6e65 2220 7374 726f 6b65 3d22 7265 6422 ne\" stroke=\"red\"\n-00028400: 2064 3d22 4d32 3534 352e 3539 2c2d 3937 d=\"M2545.59,-97\n-00028410: 312e 3533 4332 3632 312e 3232 2c2d 3936 1.53C2621.22,-96\n-00028420: 392e 3533 2032 3738 392e 3536 2c2d 3935 9.53 2789.56,-95\n-00028430: 332e 3234 2032 3738 392e 3536 2c2d 3834 3.24 2789.56,-84\n-00028440: 372e 3735 2032 3738 392e 3536 2c2d 3834 7.75 2789.56,-84\n-00028450: 372e 3735 2032 3738 392e 3536 2c2d 3834 7.75 2789.56,-84\n-00028460: 372e 3735 2032 3738 392e 3536 2c2d 3135 7.75 2789.56,-15\n-00028470: 342e 3138 2032 3738 392e 3536 2c2d 3530 4.18 2789.56,-50\n-00028480: 2e39 3320 3234 3139 2e36 352c 2d33 332e .93 2419.65,-33.\n-00028490: 3739 2032 3238 332e 3237 2c2d 3330 2e39 79 2283.27,-30.9\n-000284a0: 3722 2f3e 0a3c 706f 6c79 676f 6e20 6669 7\"/>.<polygon fi\n-000284b0: 6c6c 3d22 7265 6422 2073 7472 6f6b 653d ll=\"red\" stroke=\n-000284c0: 2272 6564 2220 706f 696e 7473 3d22 3232 \"red\" points=\"22\n-000284d0: 3833 2e31 362c 2d32 372e 3437 2032 3237 83.16,-27.47 227\n-000284e0: 332e 312c 2d33 302e 3738 2032 3238 332e 3.1,-30.78 2283.\n-000284f0: 3033 2c2d 3334 2e34 3720 3232 3833 2e31 03,-34.47 2283.1\n-00028500: 362c 2d32 372e 3437 222f 3e0a 3c2f 673e 6,-27.47\"/>.</g>\n-00028510: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n-00028520: 5f74 6573 7475 7469 6c73 2623 3435 3b26 _testutils-&\n-00028530: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00028540: 6f6d 6163 735f 636f 6d6d 616e 646c 696e omacs_commandlin\n-00028550: 6520 2d2d 3e0a 3c67 2069 643d 2265 6467 e -->.<g id=\"edg\n-00028560: 6532 3638 2220 636c 6173 733d 2265 6467 e268\" class=\"edg\n-00028570: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n-00028580: 655f 7372 635f 7465 7374 7574 696c 7326 e_src_testutils&\n-00028590: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-000285a0: 7263 5f67 726f 6d61 6373 5f63 6f6d 6d61 rc_gromacs_comma\n-000285b0: 6e64 6c69 6e65 3c2f 7469 746c 653e 0a3c ndline.<\n-000285c0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-000285d0: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-000285e0: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-000285f0: 6179 3d22 352c 3222 2064 3d22 4d32 3439 ay=\"5,2\" d=\"M249\n-00028600: 352e 3232 2c2d 3938 342e 3832 4332 3438 5.22,-984.82C248\n-00028610: 352e 3939 2c2d 3939 312e 3933 2032 3437 5.99,-991.93 247\n-00028620: 332e 3336 2c2d 3130 3030 2e31 3720 3234 3.36,-1000.17 24\n-00028630: 3630 2e35 362c 2d31 3030 332e 3932 2032 60.56,-1003.92 2\n-00028640: 3336 332e 3136 2c2d 3130 3332 2e34 3820 363.16,-1032.48 \n-00028650: 3733 342e 3038 2c2d 3130 3138 2036 3333 734.08,-1018 633\n-00028660: 2e35 362c 2d31 3030 332e 3932 2036 3039 .56,-1003.92 609\n-00028670: 2e38 392c 2d31 3030 302e 3631 2035 3834 .89,-1000.61 584\n-00028680: 2e31 382c 2d39 3933 2e34 3620 3536 332e .18,-993.46 563.\n-00028690: 3536 2c2d 3938 362e 3832 222f 3e0a 3c70 56,-986.82\"/>.....modul\n-00028780: 655f 7372 635f 7465 7374 7574 696c 7326 e_src_testutils&\n-00028790: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-000287a0: 7263 5f67 726f 6d61 6373 5f67 7075 5f75 rc_gromacs_gpu_u\n-000287b0: 7469 6c73 3c2f 7469 746c 653e 0a3c 7061 tils..\n-00028940: 0a3c 2f67 3e0a 3c2f 673e 0a3c 2f73 7667 ....\n+00017b20: 6373 5f61 7070 6c69 6564 5f66 6f72 6365 cs_applied_force\n+00017b30: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+00017b40: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+00017b50: 6c69 6220 2d2d 3e0a 3c67 2069 643d 2265 lib -->..mod\n+00017b80: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00017b90: 6170 706c 6965 645f 666f 7263 6573 2623 applied_forces&#\n+00017ba0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00017bb0: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n+00017bc0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .....<\n+00017d20: 6720 6964 3d22 6564 6765 3135 3422 2063 g id=\"edge154\" c\n+00017d30: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00017d50: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n+00017d60: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n+00017d70: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00017d80: 5f66 696c 6569 6f3c 2f74 6974 6c65 3e0a _fileio.\n+00017d90: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ....<\n+00017f10: 6720 6964 3d22 6564 6765 3135 3922 2063 g id=\"edge159\" c\n+00017f20: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00017f40: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n+00017f50: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n+00017f60: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00017f70: 5f6d 6472 756e 7574 696c 6974 793c 2f74 _mdrunutility....\n+00018080: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_gro\n+00018100: 6d61 6373 5f61 7070 6c69 6564 5f66 6f72 macs_applied_for\n+00018110: 6365 7326 2334 353b 2667 743b 6d6f 6475 ces->modu\n+00018120: 6c65 5f73 7263 5f67 726f 6d61 6373 5f72 le_src_gromacs_r\n+00018130: 616e 646f 6d3c 2f74 6974 6c65 3e0a 3c70 andom......m\n+000182c0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000182d0: 735f 6170 706c 6965 645f 666f 7263 6573 s_applied_forces\n+000182e0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+000182f0: 7372 635f 6772 6f6d 6163 735f 6861 7264 src_gromacs_hard\n+00018300: 7761 7265 3c2f 7469 746c 653e 0a3c 7061 ware......mo\n+00018480: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00018490: 5f61 7070 6c69 6564 5f66 6f72 6365 7326 _applied_forces&\n+000184a0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+000184b0: 7263 5f67 726f 6d61 6373 5f63 6f6d 6d61 rc_gromacs_comma\n+000184c0: 6e64 6c69 6e65 3c2f 7469 746c 653e 0a3c ndline.<\n+000184d0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+000184e0: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n+000184f0: 7374 726f 6b65 2d64 6173 6861 7272 6179 stroke-dasharray\n+00018500: 3d22 352c 3222 2064 3d22 4d39 3639 2e36 =\"5,2\" d=\"M969.6\n+00018510: 312c 2d32 3331 2e38 3943 3937 332e 3036 1,-231.89C973.06\n+00018520: 2c2d 3239 392e 3135 2039 3932 2e35 322c ,-299.15 992.52,\n+00018530: 2d36 3039 2e39 3920 3130 3630 2c2d 3637 -609.99 1060,-67\n+00018540: 312e 3537 2031 3037 322e 3338 2c2d 3638 1.57 1072.38,-68\n+00018550: 322e 3837 2031 3136 362e 3836 2c2d 3730 2.87 1166.86,-70\n+00018560: 302e 3736 2031 3232 372e 3932 2c2d 3731 0.76 1227.92,-71\n+00018570: 312e 3334 222f 3e0a 3c70 6f6c 7967 6f6e 1.34\"/>.....mod\n+00018660: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00018670: 6170 706c 6965 645f 666f 7263 6573 2623 applied_forces&#\n+00018680: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00018690: 635f 6772 6f6d 6163 735f 6d64 7479 7065 c_gromacs_mdtype\n+000186a0: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s......mo\n+000188d0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000188e0: 5f61 7070 6c69 6564 5f66 6f72 6365 7326 _applied_forces&\n+000188f0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00018900: 7263 5f67 726f 6d61 6373 5f6f 7074 696f rc_gromacs_optio\n+00018910: 6e73 3c2f 7469 746c 653e 0a3c 7061 7468 ns......mo\n+00018a80: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00018a90: 5f61 7070 6c69 6564 5f66 6f72 6365 7326 _applied_forces&\n+00018aa0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00018ab0: 7263 5f67 726f 6d61 6373 5f65 7761 6c64 rc_gromacs_ewald\n+00018ac0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......\n+00018c60: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00018c70: 6373 5f61 7070 6c69 6564 5f66 6f72 6365 cs_applied_force\n+00018c80: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+00018c90: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n+00018ca0: 7061 743c 2f74 6974 6c65 3e0a 3c70 6174 pat....\n+00018df0: 0a3c 6720 6964 3d22 6564 6765 3136 3022 ..<\n+00018e10: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00018e20: 5f67 726f 6d61 6373 5f61 7070 6c69 6564 _gromacs_applied\n+00018e30: 5f66 6f72 6365 7326 2334 353b 2667 743b _forces->\n+00018e40: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00018e50: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n+00018e60: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....<\n+00018ff0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f70 !-- module_src_p\n+00019000: 726f 6772 616d 735f 6d64 7275 6e5f 7465 rograms_mdrun_te\n+00019010: 7374 7320 2d2d 3e0a 3c67 2069 643d 226e sts -->..modu\n+00019040: 6c65 5f73 7263 5f70 726f 6772 616d 735f le_src_programs_\n+00019050: 6d64 7275 6e5f 7465 7374 733c 2f74 6974 mdrun_tests</tit\n+00019060: 6c65 3e0a 3c67 2069 643d 2261 5f6e 6f64 le>.<g id=\"a_nod\n+00019070: 6535 3022 3e3c 6120 786c 696e 6b3a 6872 e50\"><a xlink:hr\n+00019080: 6566 3d22 6772 6f75 705f 5f6d 6f64 756c ef=\"group__modul\n+00019090: 655f 5f6d 6472 756e 5f5f 696e 7465 6772 e__mdrun__integr\n+000190a0: 6174 696f 6e5f 5f74 6573 7473 2e78 6874 ation__tests.xht\n+000190b0: 6d6c 2220 7461 7267 6574 3d22 5f74 6f70 ml\" target=\"_top\n+000190c0: 2220 786c 696e 6b3a 7469 746c 653d 226d \" xlink:title=\"m\n+000190d0: 6472 756e 5f69 6e74 6567 7261 7469 6f6e drun_integration\n+000190e0: 5f74 6573 7473 223e 0a3c 656c 6c69 7073 _tests\">.<ellips\n+000190f0: 6520 6669 6c6c 3d22 2365 3563 6366 6622 e fill=\"#e5ccff\"\n+00019100: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n+00019110: 6378 3d22 3237 3334 2220 6379 3d22 2d31 cx=\"2734\" cy=\"-1\n+00019120: 3535 2e31 3822 2072 783d 2238 352e 3632 55.18\" rx=\"85.62\n+00019130: 2220 7279 3d22 3133 2e33 3722 2f3e 0a3c \" ry=\"13.37\"/>.<\n+00019140: 7465 7874 2074 6578 742d 616e 6368 6f72 text text-anchor\n+00019150: 3d22 6d69 6464 6c65 2220 783d 2232 3733 =\"middle\" x=\"273\n+00019160: 3422 2079 3d22 2d31 3532 2e36 3822 2066 4\" y=\"-152.68\" f\n+00019170: 6f6e 742d 6661 6d69 6c79 3d22 4672 6565 ont-family=\"Free\n+00019180: 5361 6e73 2220 666f 6e74 2d73 697a 653d Sans\" font-size=\n+00019190: 2231 302e 3030 223e 6d64 7275 6e5f 696e \"10.00\">mdrun_in\n+000191a0: 7465 6772 6174 696f 6e5f 7465 7374 733c tegration_tests<\n+000191b0: 2f74 6578 743e 0a3c 2f61 3e0a 3c2f 673e /text>.</a>.</g>\n+000191c0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+000191d0: 655f 7372 635f 6772 6f6d 6163 735f 6170 e_src_gromacs_ap\n+000191e0: 706c 6965 645f 666f 7263 6573 2623 3435 plied_forces-\n+000191f0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00019200: 7072 6f67 7261 6d73 5f6d 6472 756e 5f74 programs_mdrun_t\n+00019210: 6573 7473 202d 2d3e 0a3c 6720 6964 3d22 ests -->.<g id=\"\n+00019220: 6564 6765 3136 3622 2063 6c61 7373 3d22 edge166\" class=\"\n+00019230: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n+00019240: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00019250: 5f61 7070 6c69 6564 5f66 6f72 6365 7326 _applied_forces&\n+00019260: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00019270: 7263 5f70 726f 6772 616d 735f 6d64 7275 rc_programs_mdru\n+00019280: 6e5f 7465 7374 733c 2f74 6974 6c65 3e0a n_tests.\n+00019290: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ....\n+00019400: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+00019410: 7263 5f67 726f 6d61 6373 5f65 6e65 7267 rc_gromacs_energ\n+00019420: 7961 6e61 6c79 7369 733c 2f74 6974 6c65 yanalysis</title\n+00019430: 3e0a 3c67 2069 643d 2261 5f6e 6f64 6533 >.<g id=\"a_node3\n+00019440: 3422 3e3c 6120 786c 696e 6b3a 6872 6566 4\"><a xlink:href\n+00019450: 3d22 6772 6f75 705f 5f6d 6f64 756c 655f =\"group__module_\n+00019460: 5f65 6e65 7267 7961 6e61 6c79 7369 732e _energyanalysis.\n+00019470: 7868 746d 6c22 2074 6172 6765 743d 225f xhtml\" target=\"_\n+00019480: 746f 7022 2078 6c69 6e6b 3a74 6974 6c65 top\" xlink:title\n+00019490: 3d22 656e 6572 6779 616e 616c 7973 6973 =\"energyanalysis\n+000194a0: 223e 0a3c 656c 6c69 7073 6520 6669 6c6c \">.<ellipse fill\n+000194b0: 3d22 2366 6663 6363 6322 2073 7472 6f6b =\"#ffcccc\" strok\n+000194c0: 653d 2262 6c61 636b 2220 6378 3d22 3130 e=\"black\" cx=\"10\n+000194d0: 3231 2220 6379 3d22 2d37 3833 2e38 3822 21\" cy=\"-783.88\"\n+000194e0: 2072 783d 2235 362e 3634 2220 7279 3d22 rx=\"56.64\" ry=\"\n+000194f0: 3133 2e33 3722 2f3e 0a3c 7465 7874 2074 13.37\"/>.<text t\n+00019500: 6578 742d 616e 6368 6f72 3d22 6d69 6464 ext-anchor=\"midd\n+00019510: 6c65 2220 783d 2231 3032 3122 2079 3d22 le\" x=\"1021\" y=\"\n+00019520: 2d37 3831 2e33 3822 2066 6f6e 742d 6661 -781.38\" font-fa\n+00019530: 6d69 6c79 3d22 4672 6565 5361 6e73 2220 mily=\"FreeSans\" \n+00019540: 666f 6e74 2d73 697a 653d 2231 302e 3030 font-size=\"10.00\n+00019550: 223e 656e 6572 6779 616e 616c 7973 6973 \">energyanalysis\n+00019560: 3c2f 7465 7874 3e0a 3c2f 613e 0a3c 2f67 </text>.</a>.</g\n+00019570: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+00019580: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n+00019590: 6e65 7267 7961 6e61 6c79 7369 7326 2334 nergyanalysis\n+000195a0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+000195b0: 5f67 726f 6d61 6373 5f73 7461 7469 7374 _gromacs_statist\n+000195c0: 6963 7320 2d2d 3e0a 3c67 2069 643d 2265 ics -->.<g id=\"e\n+000195d0: 6467 6531 3730 2220 636c 6173 733d 2265 dge170\" class=\"e\n+000195e0: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+000195f0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00019600: 656e 6572 6779 616e 616c 7973 6973 2623 energyanalysis&#\n+00019610: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00019620: 635f 6772 6f6d 6163 735f 7374 6174 6973 c_gromacs_statis\n+00019630: 7469 6373 3c2f 7469 746c 653e 0a3c 7061 tics.....\n+00019780: 3c67 2069 643d 2265 6467 6531 3639 2220 .module_src_\n+000197b0: 6772 6f6d 6163 735f 656e 6572 6779 616e gromacs_energyan\n+000197c0: 616c 7973 6973 2623 3435 3b26 6774 3b6d alysis->m\n+000197d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000197e0: 735f 6669 6c65 696f 3c2f 7469 746c 653e s_fileio\n+000197f0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......modu\n+00019970: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n+00019980: 6e65 7267 7961 6e61 6c79 7369 7326 2334 nergyanalysis\n+00019990: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+000199a0: 5f67 726f 6d61 6373 5f67 6d78 616e 613c _gromacs_gmxana<\n+000199b0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+000199c0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+000199d0: 3d22 2332 6363 6332 3822 2073 7472 6f6b =\"#2ccc28\" strok\n+000199e0: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+000199f0: 2220 643d 224d 3130 3736 2e39 392c 2d37 \" d=\"M1076.99,-7\n+00019a00: 3836 2e31 4331 3238 392e 3131 2c2d 3739 86.1C1289.11,-79\n+00019a10: 302e 3933 2032 3033 332e 3631 2c2d 3830 0.93 2033.61,-80\n+00019a20: 392e 3439 2032 3037 382c 2d38 3333 2e33 9.49 2078,-833.3\n+00019a30: 3120 3231 3432 2e38 312c 2d38 3638 2e30 1 2142.81,-868.0\n+00019a40: 3820 3231 3839 2e33 322c 2d39 3239 2e36 8 2189.32,-929.6\n+00019a50: 3220 3231 3432 2c2d 3938 352e 3932 2032 2 2142,-985.92 2\n+00019a60: 3036 352e 3434 2c2d 3130 3737 2e30 3120 065.44,-1077.01 \n+00019a70: 3131 3835 2e38 362c 2d31 3039 332e 3937 1185.86,-1093.97\n+00019a80: 2039 3734 2e34 372c 2d31 3039 362e 3733 974.47,-1096.73\n+00019a90: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n+00019aa0: 6c3d 2223 3263 6363 3238 2220 7374 726f l=\"#2ccc28\" stro\n+00019ab0: 6b65 3d22 2332 6363 6332 3822 2070 6f69 ke=\"#2ccc28\" poi\n+00019ac0: 6e74 733d 2239 3734 2e33 2c2d 3130 3933 nts=\"974.3,-1093\n+00019ad0: 2e32 3420 3936 342e 3335 2c2d 3130 3936 .24 964.35,-1096\n+00019ae0: 2e38 3620 3937 342e 3339 2c2d 3131 3030 .86 974.39,-1100\n+00019af0: 2e32 3320 3937 342e 332c 2d31 3039 332e .23 974.3,-1093.\n+00019b00: 3234 222f 3e0a 3c2f 673e 0a3c 212d 2d20 24\"/>.</g>.<!-- \n+00019b10: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00019b20: 6373 5f65 6e65 7267 7961 6e61 6c79 7369 cs_energyanalysi\n+00019b30: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+00019b40: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n+00019b50: 6d61 6e64 6c69 6e65 202d 2d3e 0a3c 6720 mandline -->.<g \n+00019b60: 6964 3d22 6564 6765 3136 3822 2063 6c61 id=\"edge168\" cla\n+00019b70: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n+00019b80: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n+00019b90: 6d61 6373 5f65 6e65 7267 7961 6e61 6c79 macs_energyanaly\n+00019ba0: 7369 7326 2334 353b 2667 743b 6d6f 6475 sis->modu\n+00019bb0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f63 le_src_gromacs_c\n+00019bc0: 6f6d 6d61 6e64 6c69 6e65 3c2f 7469 746c ommandline</titl\n+00019bd0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00019be0: 6f6e 6522 2073 7472 6f6b 653d 2262 6c61 one\" stroke=\"bla\n+00019bf0: 636b 2220 7374 726f 6b65 2d64 6173 6861 ck\" stroke-dasha\n+00019c00: 7272 6179 3d22 352c 3222 2064 3d22 4d31 rray=\"5,2\" d=\"M1\n+00019c10: 3035 392e 3232 2c2d 3737 332e 3839 4331 059.22,-773.89C1\n+00019c20: 3130 352e 3535 2c2d 3736 3320 3131 3833 105.55,-763 1183\n+00019c30: 2e36 322c 2d37 3434 2e36 3620 3132 3333 .62,-744.66 1233\n+00019c40: 2e34 332c 2d37 3332 2e39 3522 2f3e 0a3c .43,-732.95\"/>.<\n+00019c50: 706f 6c79 676f 6e20 6669 6c6c 3d22 626c polygon fill=\"bl\n+00019c60: 6163 6b22 2073 7472 6f6b 653d 2262 6c61 ack\" stroke=\"bla\n+00019c70: 636b 2220 706f 696e 7473 3d22 3132 3334 ck\" points=\"1234\n+00019c80: 2e33 372c 2d37 3336 2e33 3320 3132 3433 .37,-736.33 1243\n+00019c90: 2e33 2c2d 3733 302e 3633 2031 3233 322e .3,-730.63 1232.\n+00019ca0: 3737 2c2d 3732 392e 3531 2031 3233 342e 77,-729.51 1234.\n+00019cb0: 3337 2c2d 3733 362e 3333 222f 3e0a 3c2f 37,-736.33\"/>.</\n+00019cc0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+00019cd0: 7263 5f67 726f 6d61 6373 5f61 6e61 6c79 rc_gromacs_analy\n+00019ce0: 7369 7364 6174 6126 2334 353b 2667 743b sisdata->\n+00019cf0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00019d00: 6373 5f66 696c 6569 6f20 2d2d 3e0a 3c67 cs_fileio -->.<g\n+00019d10: 2069 643d 2265 6467 6531 3732 2220 636c id=\"edge172\" cl\n+00019d20: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+00019d30: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+00019d40: 6f6d 6163 735f 616e 616c 7973 6973 6461 omacs_analysisda\n+00019d50: 7461 2623 3435 3b26 6774 3b6d 6f64 756c ta->modul\n+00019d60: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n+00019d70: 6c65 696f 3c2f 7469 746c 653e 0a3c 7061 leio......module\n+00019ed0: 5f73 7263 5f67 726f 6d61 6373 5f74 6173 _src_gromacs_tas\n+00019ee0: 6b61 7373 6967 6e6d 656e 7426 2334 353b kassignment-\n+00019ef0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00019f00: 726f 6d61 6373 5f64 6f6d 6465 633c 2f74 romacs_domdec</t\n+00019f10: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00019f20: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00019f30: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n+00019f40: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+00019f50: 643d 224d 3231 3836 2e30 342c 2d32 3330 d=\"M2186.04,-230\n+00019f60: 2e39 3743 3232 3030 2e34 392c 2d32 3430 .97C2200.49,-240\n+00019f70: 2e33 3120 3232 3230 2e35 382c 2d32 3533 .31 2220.58,-253\n+00019f80: 2e39 3420 3232 3337 2c2d 3236 372e 3438 .94 2237,-267.48\n+00019f90: 2032 3337 342e 3432 2c2d 3338 302e 3820 2374.42,-380.8 \n+00019fa0: 3234 3639 2c2d 3431 362e 3135 2032 3436 2469,-416.15 246\n+00019fb0: 392c 2d35 3934 2e32 3720 3234 3639 2c2d 9,-594.27 2469,-\n+00019fc0: 3635 392e 3134 2032 3436 392c 2d36 3539 659.14 2469,-659\n+00019fd0: 2e31 3420 3234 3639 2c2d 3635 392e 3134 .14 2469,-659.14\n+00019fe0: 2032 3436 392c 2d37 3231 2e30 3120 3234 2469,-721.01 24\n+00019ff0: 3839 2e35 362c 2d37 3438 2e31 3420 3234 89.56,-748.14 24\n+0001a000: 3532 2c2d 3739 372e 3331 2032 3336 322e 52,-797.31 2362.\n+0001a010: 3531 2c2d 3931 342e 3439 2032 3238 362e 51,-914.49 2286.\n+0001a020: 3736 2c2d 3838 322e 3531 2032 3134 352c 76,-882.51 2145,\n+0001a030: 2d39 3233 2e30 3520 3230 3631 2e36 342c -923.05 2061.64,\n+0001a040: 2d39 3436 2e38 3920 3139 3631 2e30 312c -946.89 1961.01,\n+0001a050: 2d39 3630 2e36 3120 3139 3034 2e33 372c -960.61 1904.37,\n+0001a060: 2d39 3637 2e30 3122 2f3e 0a3c 706f 6c79 -967.01\"/>.<poly\n+0001a070: 676f 6e20 6669 6c6c 3d22 2332 3832 6663 gon fill=\"#282fc\n+0001a080: 6322 2073 7472 6f6b 653d 2223 3238 3266 c\" stroke=\"#282f\n+0001a090: 6363 2220 706f 696e 7473 3d22 3139 3033 cc\" points=\"1903\n+0001a0a0: 2e38 382c 2d39 3633 2e35 3520 3138 3934 .88,-963.55 1894\n+0001a0b0: 2e33 322c 2d39 3638 2e31 3220 3139 3034 .32,-968.12 1904\n+0001a0c0: 2e36 352c 2d39 3730 2e35 2031 3930 332e .65,-970.5 1903.\n+0001a0d0: 3838 2c2d 3936 332e 3535 222f 3e0a 3c2f 88,-963.55\"/>.</\n+0001a0e0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+0001a0f0: 7263 5f67 726f 6d61 6373 5f74 6173 6b61 rc_gromacs_taska\n+0001a100: 7373 6967 6e6d 656e 7426 2334 353b 2667 ssignment-&g\n+0001a110: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001a120: 6d61 6373 5f6d 646c 6962 202d 2d3e 0a3c macs_mdlib -->.<\n+0001a130: 6720 6964 3d22 6564 6765 3137 3622 2063 g id=\"edge176\" c\n+0001a140: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n+0001a150: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+0001a160: 726f 6d61 6373 5f74 6173 6b61 7373 6967 romacs_taskassig\n+0001a170: 6e6d 656e 7426 2334 353b 2667 743b 6d6f nment->mo\n+0001a180: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001a190: 5f6d 646c 6962 3c2f 7469 746c 653e 0a3c _mdlib.<\n+0001a1a0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0001a1b0: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+0001a1c0: 2220 643d 224d 3231 3539 2e34 342c 2d32 \" d=\"M2159.44,-2\n+0001a1d0: 3331 2e35 3643 3231 3339 2e31 352c 2d32 31.56C2139.15,-2\n+0001a1e0: 3635 2e39 3220 3230 3833 2e35 352c 2d33 65.92 2083.55,-3\n+0001a1f0: 3635 2e32 3120 3230 3632 2c2d 3435 362e 65.21 2062,-456.\n+0001a200: 3039 2032 3032 382e 372c 2d35 3936 2e35 09 2028.7,-596.5\n+0001a210: 2032 3032 382e 3935 2c2d 3538 332e 3739 2028.95,-583.79\n+0001a220: 2032 3034 322c 2d36 3038 2e37 2032 3035 2042,-608.7 205\n+0001a230: 352e 3035 2c2d 3633 332e 3620 3230 3830 5.05,-633.6 2080\n+0001a240: 2e39 352c 2d36 3139 2e38 2032 3039 342c .95,-619.8 2094,\n+0001a250: 2d36 3434 2e37 2032 3131 322e 3936 2c2d -644.7 2112.96,-\n+0001a260: 3638 302e 3920 3231 3032 2e32 2c2d 3730 680.9 2102.2,-70\n+0001a270: 342e 3837 2032 3037 342c 2d37 3334 2e34 4.87 2074,-734.4\n+0001a280: 3420 3139 3633 2e30 382c 2d38 3530 2e37 4 1963.08,-850.7\n+0001a290: 3220 3138 3930 2e39 352c 2d38 3231 2e34 2 1890.95,-821.4\n+0001a2a0: 2031 3733 352c 2d38 3630 2e31 3820 3136 1735,-860.18 16\n+0001a2b0: 3138 2e31 342c 2d38 3839 2e32 3420 3134 18.14,-889.24 14\n+0001a2c0: 3735 2e35 352c 2d39 3031 2e37 3920 3134 75.55,-901.79 14\n+0001a2d0: 3038 2e38 332c 2d39 3036 2e33 3722 2f3e 08.83,-906.37\"/>\n+0001a2e0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module_\n+0001a3d0: 7372 635f 6772 6f6d 6163 735f 7461 736b src_gromacs_task\n+0001a3e0: 6173 7369 676e 6d65 6e74 2623 3435 3b26 assignment-&\n+0001a3f0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0001a400: 6f6d 6163 735f 676d 786c 6962 3c2f 7469 omacs_gmxlib</ti\n+0001a410: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+0001a420: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+0001a430: 6266 6266 6266 2220 643d 224d 3231 3637 bfbfbf\" d=\"M2167\n+0001a440: 2c2d 3233 312e 3639 4332 3136 372c 2d32 ,-231.69C2167,-2\n+0001a450: 3534 2e30 3920 3231 3637 2c2d 3330 322e 54.09 2167,-302.\n+0001a460: 3138 2032 3136 372c 2d33 3432 2e37 3920 18 2167,-342.79 \n+0001a470: 3231 3637 2c2d 3430 372e 3636 2032 3136 2167,-407.66 216\n+0001a480: 372c 2d34 3037 2e36 3620 3231 3637 2c2d 7,-407.66 2167,-\n+0001a490: 3430 372e 3636 2032 3136 372c 2d34 3535 407.66 2167,-455\n+0001a4a0: 2e33 3420 3231 3232 2e30 322c 2d35 3731 .34 2122.02,-571\n+0001a4b0: 2e36 3520 3230 3932 2c2d 3630 382e 3720 .65 2092,-608.7 \n+0001a4c0: 3230 3236 2e33 372c 2d36 3839 2e36 3920 2026.37,-689.69 \n+0001a4d0: 3139 3930 2e37 342c 2d36 3935 2e36 3120 1990.74,-695.61 \n+0001a4e0: 3138 3934 2c2d 3733 342e 3434 2031 3832 1894,-734.44 182\n+0001a4f0: 362e 3538 2c2d 3736 312e 3520 3137 3432 6.58,-761.5 1742\n+0001a500: 2e33 2c2d 3737 332e 3936 2031 3639 332e .3,-773.96 1693.\n+0001a510: 3038 2c2d 3737 392e 3239 222f 3e0a 3c70 08,-779.29\"/>.<p\n+0001a520: 6f6c 7967 6f6e 2066 696c 6c3d 2223 6266 olygon fill=\"#bf\n+0001a530: 6266 6266 2220 7374 726f 6b65 3d22 2362 bfbf\" stroke=\"#b\n+0001a540: 6662 6662 6622 2070 6f69 6e74 733d 2231 fbfbf\" points=\"1\n+0001a550: 3639 322e 3432 2c2d 3737 352e 3834 2031 692.42,-775.84 1\n+0001a560: 3638 322e 3833 2c2d 3738 302e 3336 2031 682.83,-780.36 1\n+0001a570: 3639 332e 3134 2c2d 3738 322e 3831 2031 693.14,-782.81 1\n+0001a580: 3639 322e 3432 2c2d 3737 352e 3834 222f 692.42,-775.84\"/\n+0001a590: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+0001a5a0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+0001a5b0: 6173 6b61 7373 6967 6e6d 656e 7426 2334 askassignment\n+0001a5c0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0001a5d0: 5f67 726f 6d61 6373 5f6d 6472 756e 7574 _gromacs_mdrunut\n+0001a5e0: 696c 6974 7920 2d2d 3e0a 3c67 2069 643d ility -->.<g id=\n+0001a5f0: 2265 6467 6531 3830 2220 636c 6173 733d \"edge180\" class=\n+0001a600: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+0001a610: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001a620: 735f 7461 736b 6173 7369 676e 6d65 6e74 s_taskassignment\n+0001a630: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0001a640: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n+0001a650: 6e75 7469 6c69 7479 3c2f 7469 746c 653e nutility\n+0001a660: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_src_gr\n+0001a9a0: 6f6d 6163 735f 7461 736b 6173 7369 676e omacs_taskassign\n+0001a9b0: 6d65 6e74 2623 3435 3b26 6774 3b6d 6f64 ment->mod\n+0001a9c0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001a9d0: 6d64 7479 7065 733c 2f74 6974 6c65 3e0a mdtypes.\n+0001a9e0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 \n+0001ab20: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module\n+0001ac20: 5f73 7263 5f67 726f 6d61 6373 5f74 6173 _src_gromacs_tas\n+0001ac30: 6b61 7373 6967 6e6d 656e 7426 2334 353b kassignment-\n+0001ac40: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0001ac50: 726f 6d61 6373 5f65 7373 656e 7469 616c romacs_essential\n+0001ac60: 6479 6e61 6d69 6373 3c2f 7469 746c 653e dynamics\n+0001ac70: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .....<\n+0001adc0: 6720 6964 3d22 6564 6765 3137 3522 2063 g id=\"edge175\" c\n+0001add0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+0001adf0: 726f 6d61 6373 5f74 6173 6b61 7373 6967 romacs_taskassig\n+0001ae00: 6e6d 656e 7426 2334 353b 2667 743b 6d6f nment->mo\n+0001ae10: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001ae20: 5f6c 6973 7465 645f 666f 7263 6573 3c2f _listed_forces....\n+0001af30: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_grom\n+0001afb0: 6163 735f 7461 736b 6173 7369 676e 6d65 acs_taskassignme\n+0001afc0: 6e74 2623 3435 3b26 6774 3b6d 6f64 756c nt->modul\n+0001afd0: 655f 7372 635f 6772 6f6d 6163 735f 6577 e_src_gromacs_ew\n+0001afe0: 616c 643c 2f74 6974 6c65 3e0a 3c70 6174 ald....<\n+0001b0d0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0001b0e0: 726f 6d61 6373 5f74 6173 6b61 7373 6967 romacs_taskassig\n+0001b0f0: 6e6d 656e 7426 2334 353b 2667 743b 6d6f nment->mo\n+0001b100: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001b110: 5f67 7075 5f75 7469 6c73 202d 2d3e 0a3c _gpu_utils -->.<\n+0001b120: 6720 6964 3d22 6564 6765 3138 3222 2063 g id=\"edge182\" c\n+0001b130: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+0001b150: 726f 6d61 6373 5f74 6173 6b61 7373 6967 romacs_taskassig\n+0001b160: 6e6d 656e 7426 2334 353b 2667 743b 6d6f nment->mo\n+0001b170: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001b180: 5f67 7075 5f75 7469 6c73 3c2f 7469 746c _gpu_utils......modu\n+0001b350: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n+0001b360: 7373 656e 7469 616c 6479 6e61 6d69 6373 ssentialdynamics\n+0001b370: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0001b380: 7372 635f 6772 6f6d 6163 735f 646f 6d64 src_gromacs_domd\n+0001b390: 6563 3c2f 7469 746c 653e 0a3c 7061 7468 ec......module_src_grom\n+0001b610: 6163 735f 6573 7365 6e74 6961 6c64 796e acs_essentialdyn\n+0001b620: 616d 6963 7326 2334 353b 2667 743b 6d6f amics->mo\n+0001b630: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001b640: 5f6d 646c 6962 3c2f 7469 746c 653e 0a3c _mdlib.<\n+0001b650: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0001b660: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+0001b670: 2220 643d 224d 3138 3038 2e32 332c 2d31 \" d=\"M1808.23,-1\n+0001b680: 3638 2e36 3243 3138 3036 2e37 352c 2d32 68.62C1806.75,-2\n+0001b690: 3236 2e35 3820 3137 3736 2e31 312c 2d34 26.58 1776.11,-4\n+0001b6a0: 3730 2e34 3620 3137 3838 2c2d 3534 352e 70.46 1788,-545.\n+0001b6b0: 3833 2031 3830 312e 3438 2c2d 3633 312e 83 1801.48,-631.\n+0001b6c0: 3237 2031 3838 322e 3339 2c2d 3636 312e 27 1882.39,-661.\n+0001b6d0: 3433 2031 3833 362c 2d37 3334 2e34 3420 43 1836,-734.44 \n+0001b6e0: 3137 3837 2e38 382c 2d38 3130 2e31 3720 1787.88,-810.17 \n+0001b6f0: 3135 3037 2e33 372c 2d38 3739 2e37 3920 1507.37,-879.79 \n+0001b700: 3134 3036 2e37 352c 2d39 3031 2e35 3922 1406.75,-901.59\"\n+0001b710: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.....module_src_grom\n+0001b810: 6163 735f 6573 7365 6e74 6961 6c64 796e acs_essentialdyn\n+0001b820: 616d 6963 7326 2334 353b 2667 743b 6d6f amics->mo\n+0001b830: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001b840: 5f67 6d78 6c69 623c 2f74 6974 6c65 3e0a _gmxlib.\n+0001b850: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....mod\n+0001ba00: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001ba10: 6573 7365 6e74 6961 6c64 796e 616d 6963 essentialdynamic\n+0001ba20: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+0001ba30: 5f73 7263 5f67 726f 6d61 6373 5f66 696c _src_gromacs_fil\n+0001ba40: 6569 6f3c 2f74 6974 6c65 3e0a 3c70 6174 eio..\n+0001bb20: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 .\n+0001bb90: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...\n+0001bc10: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001bc20: 6373 5f65 7373 656e 7469 616c 6479 6e61 cs_essentialdyna\n+0001bc30: 6d69 6373 2623 3435 3b26 6774 3b6d 6f64 mics->mod\n+0001bc40: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001bc50: 6d64 7275 6e75 7469 6c69 7479 3c2f 7469 mdrunutility</ti\n+0001bc60: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+0001bc70: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+0001bc80: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n+0001bc90: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n+0001bca0: 3d22 4d31 3736 372e 3136 2c2d 3136 362e =\"M1767.16,-166.\n+0001bcb0: 3235 4331 3734 312e 3334 2c2d 3137 342e 25C1741.34,-174.\n+0001bcc0: 3032 2031 3730 372e 3834 2c2d 3138 362e 02 1707.84,-186.\n+0001bcd0: 3533 2031 3638 322c 2d32 3034 2e36 3120 53 1682,-204.61 \n+0001bce0: 3136 3335 2e31 322c 2d32 3337 2e34 3220 1635.12,-237.42 \n+0001bcf0: 3135 3934 2e35 312c 2d32 3932 2e31 3220 1594.51,-292.12 \n+0001bd00: 3135 3734 2e34 322c 2d33 3231 2e39 222f 1574.42,-321.9\"/\n+0001bd10: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n+0001bd20: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n+0001bd30: 3d22 2332 3832 6663 6322 2070 6f69 6e74 =\"#282fcc\" point\n+0001bd40: 733d 2231 3537 312e 3436 2c2d 3332 302e s=\"1571.46,-320.\n+0001bd50: 3033 2031 3536 382e 3835 2c2d 3333 302e 03 1568.85,-330.\n+0001bd60: 3320 3135 3737 2e33 2c2d 3332 332e 3839 3 1577.3,-323.89\n+0001bd70: 2031 3537 312e 3436 2c2d 3332 302e 3033 1571.46,-320.03\n+0001bd80: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n+0001bd90: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001bda0: 5f65 7373 656e 7469 616c 6479 6e61 6d69 _essentialdynami\n+0001bdb0: 6373 2623 3435 3b26 6774 3b6d 6f64 756c cs->modul\n+0001bdc0: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n+0001bdd0: 6d6d 616e 646c 696e 6520 2d2d 3e0a 3c67 mmandline -->.<g\n+0001bde0: 2069 643d 2265 6467 6531 3833 2220 636c id=\"edge183\" cl\n+0001bdf0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+0001be00: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+0001be10: 6f6d 6163 735f 6573 7365 6e74 6961 6c64 omacs_essentiald\n+0001be20: 796e 616d 6963 7326 2334 353b 2667 743b ynamics->\n+0001be30: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001be40: 6373 5f63 6f6d 6d61 6e64 6c69 6e65 3c2f cs_commandline</\n+0001be50: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+0001be60: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+0001be70: 2262 6c61 636b 2220 7374 726f 6b65 2d64 \"black\" stroke-d\n+0001be80: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n+0001be90: 3d22 4d31 3733 382e 372c 2d31 3537 2e36 =\"M1738.7,-157.6\n+0001bea0: 3443 3136 3033 2e39 382c 2d31 3631 2e31 4C1603.98,-161.1\n+0001beb0: 3920 3133 3038 2e37 372c 2d31 3732 2e34 9 1308.77,-172.4\n+0001bec0: 3920 3132 3133 2c2d 3230 342e 3631 2031 9 1213,-204.61 1\n+0001bed0: 3136 332e 3538 2c2d 3232 312e 3138 2031 163.58,-221.18 1\n+0001bee0: 3134 332e 3935 2c2d 3232 342e 3832 2031 143.95,-224.82 1\n+0001bef0: 3131 342c 2d32 3637 2e34 3820 3130 3236 114,-267.48 1026\n+0001bf00: 2e37 2c2d 3339 312e 3834 2031 3035 382e .7,-391.84 1058.\n+0001bf10: 3037 2c2d 3436 302e 3833 2031 3039 332c 07,-460.83 1093,\n+0001bf20: 2d36 3038 2e37 2031 3130 302e 3037 2c2d -608.7 1100.07,-\n+0001bf30: 3633 382e 3635 2031 3039 382e 3833 2c2d 638.65 1098.83,-\n+0001bf40: 3635 312e 3333 2031 3132 322c 2d36 3731 651.33 1122,-671\n+0001bf50: 2e35 3720 3131 3439 2e37 312c 2d36 3935 .57 1149.71,-695\n+0001bf60: 2e37 3820 3131 3839 2e33 2c2d 3730 372e .78 1189.3,-707.\n+0001bf70: 3838 2031 3232 312e 3932 2c2d 3731 332e 88 1221.92,-713.\n+0001bf80: 3934 222f 3e0a 3c70 6f6c 7967 6f6e 2066 94\"/>.<polygon f\n+0001bf90: 696c 6c3d 2262 6c61 636b 2220 7374 726f ill=\"black\" stro\n+0001bfa0: 6b65 3d22 626c 6163 6b22 2070 6f69 6e74 ke=\"black\" point\n+0001bfb0: 733d 2231 3232 312e 3335 2c2d 3731 372e s=\"1221.35,-717.\n+0001bfc0: 3420 3132 3331 2e38 2c2d 3731 352e 3633 4 1231.8,-715.63\n+0001bfd0: 2031 3232 322e 3533 2c2d 3731 302e 3520 1222.53,-710.5 \n+0001bfe0: 3132 3231 2e33 352c 2d37 3137 2e34 222f 1221.35,-717.4\"/\n+0001bff0: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+0001c000: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n+0001c010: 7373 656e 7469 616c 6479 6e61 6d69 6373 ssentialdynamics\n+0001c020: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0001c030: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n+0001c040: 7065 7320 2d2d 3e0a 3c67 2069 643d 2265 pes -->.<g id=\"e\n+0001c050: 6467 6531 3839 2220 636c 6173 733d 2265 dge189\" class=\"e\n+0001c060: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+0001c070: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001c080: 6573 7365 6e74 6961 6c64 796e 616d 6963 essentialdynamic\n+0001c090: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+0001c0a0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n+0001c0b0: 7970 6573 3c2f 7469 746c 653e 0a3c 7061 ypes.....\n+0001c3a0: 3c67 2069 643d 2265 6467 6531 3931 2220 .module_src_\n+0001c3d0: 6772 6f6d 6163 735f 696d 6426 2334 353b gromacs_imd-\n+0001c3e0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0001c3f0: 726f 6d61 6373 5f64 6f6d 6465 633c 2f74 romacs_domdec.....<\n+0001c590: 6720 6964 3d22 6564 6765 3139 3422 2063 g id=\"edge194\" c\n+0001c5a0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+0001c5c0: 726f 6d61 6373 5f69 6d64 2623 3435 3b26 romacs_imd-&\n+0001c5d0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0001c5e0: 6f6d 6163 735f 6d64 6c69 623c 2f74 6974 omacs_mdlib...\n+0001c7d0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...mod\n+0001ca70: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001ca80: 696d 6426 2334 353b 2667 743b 6d6f 6475 imd->modu\n+0001ca90: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n+0001caa0: 696c 6569 6f3c 2f74 6974 6c65 3e0a 3c70 ileio......module_\n+0001cc40: 7372 635f 6772 6f6d 6163 735f 696d 6426 src_gromacs_imd&\n+0001cc50: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0001cc60: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n+0001cc70: 7574 696c 6974 793c 2f74 6974 6c65 3e0a utility.\n+0001cc80: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....m\n+0001ce10: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001ce20: 735f 696d 6426 2334 353b 2667 743b 6d6f s_imd->mo\n+0001ce30: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001ce40: 5f63 6f6d 6d61 6e64 6c69 6e65 3c2f 7469 _commandline</ti\n+0001ce50: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+0001ce60: 226e 6f6e 6522 2073 7472 6f6b 653d 2262 \"none\" stroke=\"b\n+0001ce70: 6c61 636b 2220 7374 726f 6b65 2d64 6173 lack\" stroke-das\n+0001ce80: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+0001ce90: 4d37 3630 2e32 362c 2d32 3237 2e34 3843 M760.26,-227.48C\n+0001cea0: 3737 372e 3336 2c2d 3233 352e 3732 2038 777.36,-235.72 8\n+0001ceb0: 3032 2e31 362c 2d32 3439 2e36 3220 3831 02.16,-249.62 81\n+0001cec0: 392c 2d32 3637 2e34 3820 3935 392e 3132 9,-267.48 959.12\n+0001ced0: 2c2d 3431 362e 3133 2038 3733 2e36 352c ,-416.13 873.65,\n+0001cee0: 2d35 3530 2e32 3620 3130 3338 2c2d 3637 -550.26 1038,-67\n+0001cef0: 312e 3537 2031 3035 332e 3036 2c2d 3638 1.57 1053.06,-68\n+0001cf00: 322e 3639 2031 3136 302e 3336 2c2d 3730 2.69 1160.36,-70\n+0001cf10: 312e 3220 3132 3236 2e39 332c 2d37 3131 1.2 1226.93,-711\n+0001cf20: 2e38 3322 2f3e 0a3c 706f 6c79 676f 6e20 .83\"/>.<polygon \n+0001cf30: 6669 6c6c 3d22 626c 6163 6b22 2073 7472 fill=\"black\" str\n+0001cf40: 6f6b 653d 2262 6c61 636b 2220 706f 696e oke=\"black\" poin\n+0001cf50: 7473 3d22 3132 3236 2e34 312c 2d37 3135 ts=\"1226.41,-715\n+0001cf60: 2e32 3920 3132 3336 2e38 342c 2d37 3133 .29 1236.84,-713\n+0001cf70: 2e34 2031 3232 372e 3531 2c2d 3730 382e .4 1227.51,-708.\n+0001cf80: 3338 2031 3232 362e 3431 2c2d 3731 352e 38 1226.41,-715.\n+0001cf90: 3239 222f 3e0a 3c2f 673e 0a3c 212d 2d20 29\"/>.</g>.<!-- \n+0001cfa0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001cfb0: 6373 5f69 6d64 2623 3435 3b26 6774 3b6d cs_imd->m\n+0001cfc0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001cfd0: 735f 6d64 7479 7065 7320 2d2d 3e0a 3c67 s_mdtypes -->.<g\n+0001cfe0: 2069 643d 2265 6467 6531 3936 2220 636c id=\"edge196\" cl\n+0001cff0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+0001d000: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+0001d010: 6f6d 6163 735f 696d 6426 2334 353b 2667 omacs_imd-&g\n+0001d020: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001d030: 6d61 6373 5f6d 6474 7970 6573 3c2f 7469 macs_mdtypes</ti\n+0001d040: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+0001d050: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+0001d060: 6266 6266 6266 2220 643d 224d 3733 342e bfbfbf\" d=\"M734.\n+0001d070: 3338 2c2d 3233 312e 3133 4337 3039 2e35 38,-231.13C709.5\n+0001d080: 332c 2d32 3736 2e36 3520 3631 392e 3735 3,-276.65 619.75\n+0001d090: 2c2d 3434 322e 3233 2035 3532 2c2d 3538 ,-442.23 552,-58\n+0001d0a0: 312e 3833 2033 3835 2e39 332c 2d39 3234 1.83 385.93,-924\n+0001d0b0: 2e30 3220 3433 302e 3037 2c2d 3734 382e .02 430.07,-748.\n+0001d0c0: 3036 2034 3637 2c2d 3739 372e 3331 2036 06 467,-797.31 6\n+0001d0d0: 3131 2e39 332c 2d39 3930 2e36 2031 3433 11.93,-990.6 143\n+0001d0e0: 342e 3831 2c2d 3130 3237 2e30 3420 3136 4.81,-1027.04 16\n+0001d0f0: 3433 2e30 392c 2d31 3033 332e 3222 2f3e 43.09,-1033.2\"/>\n+0001d100: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n+0001d110: 2362 6662 6662 6622 2073 7472 6f6b 653d #bfbfbf\" stroke=\n+0001d120: 2223 6266 6266 6266 2220 706f 696e 7473 \"#bfbfbf\" points\n+0001d130: 3d22 3136 3433 2e30 312c 2d31 3033 362e =\"1643.01,-1036.\n+0001d140: 3720 3136 3533 2e31 312c 2d31 3033 332e 7 1653.11,-1033.\n+0001d150: 3439 2031 3634 332e 3232 2c2d 3130 3239 49 1643.22,-1029\n+0001d160: 2e37 2031 3634 332e 3031 2c2d 3130 3336 .7 1643.01,-1036\n+0001d170: 2e37 222f 3e0a 3c2f 673e 0a3c 212d 2d20 .7\"/>.</g>.<!-- \n+0001d180: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001d190: 6373 5f6d 6472 756e 2623 3435 3b26 6774 cs_mdrun->\n+0001d1a0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0001d1b0: 6163 735f 6d6f 6475 6c61 7273 696d 756c acs_modularsimul\n+0001d1c0: 6174 6f72 202d 2d3e 0a3c 6720 6964 3d22 ator -->.<g id=\"\n+0001d1d0: 6564 6765 3231 3622 2063 6c61 7373 3d22 edge216\" class=\"\n+0001d1e0: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n+0001d1f0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001d200: 5f6d 6472 756e 2623 3435 3b26 6774 3b6d _mdrun->m\n+0001d210: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001d220: 735f 6d6f 6475 6c61 7273 696d 756c 6174 s_modularsimulat\n+0001d230: 6f72 3c2f 7469 746c 653e 0a3c 7061 7468 or..<\n+0001d2a0: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n+0001d2b0: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n+0001d2c0: 706f 696e 7473 3d22 3135 3536 2e32 2c2d points=\"1556.2,-\n+0001d2d0: 3537 322e 3639 2031 3536 312e 3837 2c2d 572.69 1561.87,-\n+0001d2e0: 3538 312e 3633 2031 3536 332e 3031 2c2d 581.63 1563.01,-\n+0001d2f0: 3537 312e 3120 3135 3536 2e32 2c2d 3537 571.1 1556.2,-57\n+0001d300: 322e 3639 222f 3e0a 3c2f 673e 0a3c 212d 2.69\"/>..\n+0001d350: 0a3c 6720 6964 3d22 6564 6765 3139 3822 ..<\n+0001d370: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0001d380: 5f67 726f 6d61 6373 5f6d 6472 756e 2623 _gromacs_mdrun&#\n+0001d390: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0001d3a0: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n+0001d3b0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n+0001d590: 0a3c 6720 6964 3d22 6564 6765 3230 3322 ..<\n+0001d5b0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0001d5c0: 5f67 726f 6d61 6373 5f6d 6472 756e 2623 _gromacs_mdrun&#\n+0001d5d0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0001d5e0: 635f 6772 6f6d 6163 735f 6d64 6c69 623c c_gromacs_mdlib<\n+0001d5f0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>....\n+0001d7f0: 0a3c 6720 6964 3d22 6564 6765 3230 3122 ..<\n+0001d810: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0001d820: 5f67 726f 6d61 6373 5f6d 6472 756e 2623 _gromacs_mdrun&#\n+0001d830: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0001d840: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n+0001d850: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......\n+0001da20: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+0001da30: 635f 6772 6f6d 6163 735f 6d64 7275 6e26 c_gromacs_mdrun&\n+0001da40: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0001da50: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n+0001da60: 6f3c 2f74 6974 6c65 3e0a 3c70 6174 6820 o......mod\n+0001dc10: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001dc20: 6d64 7275 6e26 2334 353b 2667 743b 6d6f mdrun->mo\n+0001dc30: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001dc40: 5f6d 6472 756e 7574 696c 6974 793c 2f74 _mdrunutility</t\n+0001dc50: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+0001dc60: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+0001dc70: 2332 3832 6663 6322 2064 3d22 4d31 3438 #282fcc\" d=\"M148\n+0001dc80: 342e 3034 2c2d 3239 312e 3333 4331 3530 4.04,-291.33C150\n+0001dc90: 302e 3037 2c2d 3330 302e 3237 2031 3532 0.07,-300.27 152\n+0001dca0: 322e 3237 2c2d 3331 332e 3936 2031 3533 2.27,-313.96 153\n+0001dcb0: 382e 3831 2c2d 3332 342e 3937 222f 3e0a 8.81,-324.97\"/>.\n+0001dcc0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 <polygon fill=\"#\n+0001dcd0: 3238 3266 6363 2220 7374 726f 6b65 3d22 282fcc\" stroke=\"\n+0001dce0: 2332 3832 6663 6322 2070 6f69 6e74 733d #282fcc\" points=\n+0001dcf0: 2231 3533 372e 312c 2d33 3238 2e30 3420 \"1537.1,-328.04 \n+0001dd00: 3135 3437 2e33 342c 2d33 3330 2e37 3620 1547.34,-330.76 \n+0001dd10: 3135 3431 2e30 332c 2d33 3232 2e32 3520 1541.03,-322.25 \n+0001dd20: 3135 3337 2e31 2c2d 3332 382e 3034 222f 1537.1,-328.04\"/\n+0001dd30: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+0001dd40: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+0001dd50: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n+0001dd60: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001dd70: 7377 6170 202d 2d3e 0a3c 6720 6964 3d22 swap -->.<g id=\"\n+0001dd80: 6564 6765 3231 3822 2063 6c61 7373 3d22 edge218\" class=\"\n+0001dd90: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n+0001dda0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001ddb0: 5f6d 6472 756e 2623 3435 3b26 6774 3b6d _mdrun->m\n+0001ddc0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001ddd0: 735f 7377 6170 3c2f 7469 746c 653e 0a3c s_swap.<\n+0001dde0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0001ddf0: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+0001de00: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+0001de10: 6179 3d22 352c 3222 2064 3d22 4d31 3439 ay=\"5,2\" d=\"M149\n+0001de20: 302e 3838 2c2d 3237 332e 3836 4331 3534 0.88,-273.86C154\n+0001de30: 302e 3235 2c2d 3236 322e 3733 2031 3634 0.25,-262.73 164\n+0001de40: 352e 332c 2d32 3339 2e30 3420 3136 3939 5.3,-239.04 1699\n+0001de50: 2e37 322c 2d32 3236 2e37 3722 2f3e 0a3c .72,-226.77\"/>.<\n+0001de60: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+0001de70: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+0001de80: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+0001de90: 3137 3030 2e36 2c2d 3233 302e 3136 2031 1700.6,-230.16 1\n+0001dea0: 3730 392e 3539 2c2d 3232 342e 3535 2031 709.59,-224.55 1\n+0001deb0: 3639 392e 3036 2c2d 3232 332e 3333 2031 699.06,-223.33 1\n+0001dec0: 3730 302e 362c 2d32 3330 2e31 3622 2f3e 700.6,-230.16\"/>\n+0001ded0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....\n+0001df40: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001df50: 6373 5f6d 6472 756e 2623 3435 3b26 6774 cs_mdrun->\n+0001df60: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0001df70: 6163 735f 7075 6c6c 696e 673c 2f74 6974 acs_pulling</tit\n+0001df80: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+0001df90: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n+0001dfa0: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n+0001dfb0: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n+0001dfc0: 224d 3134 3338 2e39 372c 2d32 3732 2e36 \"M1438.97,-272.6\n+0001dfd0: 3943 3134 3031 2e33 372c 2d32 3631 2e38 9C1401.37,-261.8\n+0001dfe0: 3520 3133 3330 2e32 312c 2d32 3431 2e33 5 1330.21,-241.3\n+0001dff0: 3220 3132 3837 2e36 352c 2d32 3239 2e30 2 1287.65,-229.0\n+0001e000: 3422 2f3e 0a3c 706f 6c79 676f 6e20 6669 4\"/>.<polygon fi\n+0001e010: 6c6c 3d22 2332 3832 6663 6322 2073 7472 ll=\"#282fcc\" str\n+0001e020: 6f6b 653d 2223 3238 3266 6363 2220 706f oke=\"#282fcc\" po\n+0001e030: 696e 7473 3d22 3132 3838 2e35 382c 2d32 ints=\"1288.58,-2\n+0001e040: 3235 2e36 3720 3132 3738 2c2d 3232 362e 25.67 1278,-226.\n+0001e050: 3236 2031 3238 362e 3634 2c2d 3233 322e 26 1286.64,-232.\n+0001e060: 3339 2031 3238 382e 3538 2c2d 3232 352e 39 1288.58,-225.\n+0001e070: 3637 222f 3e0a 3c2f 673e 0a3c 212d 2d20 67\"/>.</g>.<!-- \n+0001e080: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001e090: 6373 5f6d 6472 756e 2623 3435 3b26 6774 cs_mdrun->\n+0001e0a0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0001e0b0: 6163 735f 7261 6e64 6f6d 202d 2d3e 0a3c acs_random -->.<\n+0001e0c0: 6720 6964 3d22 6564 6765 3230 3722 2063 g id=\"edge207\" c\n+0001e0d0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n+0001e0e0: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+0001e0f0: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n+0001e100: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0001e110: 6772 6f6d 6163 735f 7261 6e64 6f6d 3c2f gromacs_random</\n+0001e120: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+0001e130: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+0001e140: 2262 6c61 636b 2220 7374 726f 6b65 2d64 \"black\" stroke-d\n+0001e150: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n+0001e160: 3d22 4d31 3433 322e 3839 2c2d 3237 392e =\"M1432.89,-279.\n+0001e170: 3634 4331 3235 392e 3532 2c2d 3237 372e 64C1259.52,-277.\n+0001e180: 3934 2034 3136 2e34 352c 2d32 3637 2e38 94 416.45,-267.8\n+0001e190: 3820 3330 372c 2d32 3331 2e34 3820 3237 8 307,-231.48 27\n+0001e1a0: 312e 3532 2c2d 3231 392e 3638 2032 3337 1.52,-219.68 237\n+0001e1b0: 2e30 312c 2d31 3932 2e37 3820 3231 362e .01,-192.78 216.\n+0001e1c0: 3338 2c2d 3137 342e 3534 222f 3e0a 3c70 38,-174.54\"/>.<p\n+0001e1d0: 6f6c 7967 6f6e 2066 696c 6c3d 2262 6c61 olygon fill=\"bla\n+0001e1e0: 636b 2220 7374 726f 6b65 3d22 626c 6163 ck\" stroke=\"blac\n+0001e1f0: 6b22 2070 6f69 6e74 733d 2232 3138 2e36 k\" points=\"218.6\n+0001e200: 392c 2d31 3731 2e39 3120 3230 382e 3933 9,-171.91 208.93\n+0001e210: 2c2d 3136 372e 3739 2032 3133 2e39 392c ,-167.79 213.99,\n+0001e220: 2d31 3737 2e31 2032 3138 2e36 392c 2d31 -177.1 218.69,-1\n+0001e230: 3731 2e39 3122 2f3e 0a3c 2f67 3e0a 3c21 71.91\"/>.</g>.<!\n+0001e240: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+0001e250: 6f6d 6163 735f 6d64 7275 6e26 2334 353b omacs_mdrun-\n+0001e260: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0001e270: 726f 6d61 6373 5f6e 626e 786d 202d 2d3e romacs_nbnxm -->\n+0001e280: 0a3c 6720 6964 3d22 6564 6765 3230 3622 .<g id=\"edge206\"\n+0001e290: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n+0001e2a0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0001e2b0: 5f67 726f 6d61 6373 5f6d 6472 756e 2623 _gromacs_mdrun&#\n+0001e2c0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0001e2d0: 635f 6772 6f6d 6163 735f 6e62 6e78 6d3c c_gromacs_nbnxm<\n+0001e2e0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+0001e2f0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+0001e300: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+0001e310: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+0001e320: 2220 643d 224d 3134 3934 2e30 392c 2d32 \" d=\"M1494.09,-2\n+0001e330: 3834 2e37 3643 3135 3839 2e30 382c 2d32 84.76C1589.08,-2\n+0001e340: 3934 2e32 2031 3839 302e 3631 2c2d 3332 94.2 1890.61,-32\n+0001e350: 372e 3638 2032 3133 322c 2d33 3933 2e32 7.68 2132,-393.2\n+0001e360: 3220 3231 3932 2e38 322c 2d34 3039 2e37 2 2192.82,-409.7\n+0001e370: 3320 3232 3630 2e39 312c 2d34 3338 2e30 3 2260.91,-438.0\n+0001e380: 3820 3232 3939 2c2d 3435 342e 3839 222f 8 2299,-454.89\"/\n+0001e390: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n+0001e3a0: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n+0001e3b0: 3d22 2332 3832 6663 6322 2070 6f69 6e74 =\"#282fcc\" point\n+0001e3c0: 733d 2232 3239 372e 3931 2c2d 3435 382e s=\"2297.91,-458.\n+0001e3d0: 3233 2032 3330 382e 3436 2c2d 3435 392e 23 2308.46,-459.\n+0001e3e0: 3120 3233 3030 2e37 352c 2d34 3531 2e38 1 2300.75,-451.8\n+0001e3f0: 3420 3232 3937 2e39 312c 2d34 3538 2e32 4 2297.91,-458.2\n+0001e400: 3322 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 3\"/>.</g>.<!-- m\n+0001e410: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001e420: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n+0001e430: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001e440: 6373 5f72 6573 7472 6169 6e74 202d 2d3e cs_restraint -->\n+0001e450: 0a3c 6720 6964 3d22 6564 6765 3231 3922 .<g id=\"edge219\"\n+0001e460: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n+0001e470: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0001e480: 5f67 726f 6d61 6373 5f6d 6472 756e 2623 _gromacs_mdrun&#\n+0001e490: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0001e4a0: 635f 6772 6f6d 6163 735f 7265 7374 7261 c_gromacs_restra\n+0001e4b0: 696e 743c 2f74 6974 6c65 3e0a 3c70 6174 int......module_\n+0001e650: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n+0001e660: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n+0001e670: 5f73 7263 5f67 726f 6d61 6373 5f68 6172 _src_gromacs_har\n+0001e680: 6477 6172 653c 2f74 6974 6c65 3e0a 3c70 dware..<\n+0001e720: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+0001e730: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+0001e740: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+0001e750: 3234 3335 2e36 2c2d 3532 2e35 3920 3234 2435.6,-52.59 24\n+0001e760: 3330 2e39 352c 2d34 332e 3037 2032 3432 30.95,-43.07 242\n+0001e770: 382e 3635 2c2d 3533 2e34 3120 3234 3335 8.65,-53.41 2435\n+0001e780: 2e36 2c2d 3532 2e35 3922 2f3e 0a3c 2f67 .6,-52.59\"/>....\n+0001e800: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001e810: 6373 5f6d 6472 756e 2623 3435 3b26 6774 cs_mdrun->\n+0001e820: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0001e830: 6163 735f 636f 6d6d 616e 646c 696e 653c acs_commandline<\n+0001e840: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+0001e850: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+0001e860: 3d22 2332 3832 6663 6322 2064 3d22 4d31 =\"#282fcc\" d=\"M1\n+0001e870: 3433 352e 3537 2c2d 3238 362e 3432 4331 435.57,-286.42C1\n+0001e880: 3430 362e 3036 2c2d 3239 322e 3239 2031 406.06,-292.29 1\n+0001e890: 3335 392e 3834 2c2d 3330 342e 3936 2031 359.84,-304.96 1\n+0001e8a0: 3332 382c 2d33 3330 2e33 3520 3133 3032 328,-330.35 1302\n+0001e8b0: 2e31 312c 2d33 3531 2031 3330 322e 3837 .11,-351 1302.87\n+0001e8c0: 2c2d 3336 332e 3633 2031 3238 382c 2d33 ,-363.63 1288,-3\n+0001e8d0: 3933 2e32 3220 3132 3331 2e38 322c 2d35 93.22 1231.82,-5\n+0001e8e0: 3035 2e30 3120 3132 3035 2e34 372c 2d35 05.01 1205.47,-5\n+0001e8f0: 3533 2e32 2031 3234 362c 2d36 3731 2e35 53.2 1246,-671.5\n+0001e900: 3720 3132 3439 2e34 362c 2d36 3831 2e36 7 1249.46,-681.6\n+0001e910: 3720 3132 3535 2e37 312c 2d36 3931 2e35 7 1255.71,-691.5\n+0001e920: 3520 3132 3631 2e39 322c 2d36 3939 2e37 5 1261.92,-699.7\n+0001e930: 3322 2f3e 0a3c 706f 6c79 676f 6e20 6669 3\"/>.<polygon fi\n+0001e940: 6c6c 3d22 2332 3832 6663 6322 2073 7472 ll=\"#282fcc\" str\n+0001e950: 6f6b 653d 2223 3238 3266 6363 2220 706f oke=\"#282fcc\" po\n+0001e960: 696e 7473 3d22 3132 3539 2e32 352c 2d37 ints=\"1259.25,-7\n+0001e970: 3031 2e39 3920 3132 3638 2e32 352c 2d37 01.99 1268.25,-7\n+0001e980: 3037 2e35 3720 3132 3634 2e36 392c 2d36 07.57 1264.69,-6\n+0001e990: 3937 2e35 3920 3132 3539 2e32 352c 2d37 97.59 1259.25,-7\n+0001e9a0: 3031 2e39 3922 2f3e 0a3c 2f67 3e0a 3c21 01.99\"/>.</g>.<!\n+0001e9b0: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+0001e9c0: 6f6d 6163 735f 6d64 7275 6e26 2334 353b omacs_mdrun-\n+0001e9d0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0001e9e0: 726f 6d61 6373 5f6d 6474 7970 6573 202d romacs_mdtypes -\n+0001e9f0: 2d3e 0a3c 6720 6964 3d22 6564 6765 3230 ->.<g id=\"edge20\n+0001ea00: 3522 2063 6c61 7373 3d22 6564 6765 223e 5\" class=\"edge\">\n+0001ea10: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+0001ea20: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n+0001ea30: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0001ea40: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n+0001ea50: 7065 733c 2f74 6974 6c65 3e0a 3c70 6174 pes......module_src_grom\n+0001ee70: 6163 735f 6d64 7275 6e26 2334 353b 2667 acs_mdrun-&g\n+0001ee80: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001ee90: 6d61 6373 5f74 6173 6b61 7373 6967 6e6d macs_taskassignm\n+0001eea0: 656e 743c 2f74 6974 6c65 3e0a 3c70 6174 ent..\n+0001ef10: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 .\n+0001ef80: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ..\n+0001efd0: 3c67 2069 643d 2265 6467 6532 3133 2220 .module_src_\n+0001f000: 6772 6f6d 6163 735f 6d64 7275 6e26 2334 gromacs_mdrun\n+0001f010: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0001f020: 5f67 726f 6d61 6373 5f65 7373 656e 7469 _gromacs_essenti\n+0001f030: 616c 6479 6e61 6d69 6373 3c2f 7469 746c aldynamics..\n+0001f0f0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....module_src_gr\n+0001f1e0: 6f6d 6163 735f 6d64 7275 6e26 2334 353b omacs_mdrun-\n+0001f1f0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0001f200: 726f 6d61 6373 5f6f 7074 696f 6e73 3c2f romacs_options.....<\n+0001f380: 6720 6964 3d22 6564 6765 3231 3122 2063 g id=\"edge211\" c\n+0001f390: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+0001f3b0: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n+0001f3c0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0001f3d0: 6772 6f6d 6163 735f 696d 643c 2f74 6974 gromacs_imd....<\n+0001f500: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0001f510: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n+0001f520: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0001f530: 6772 6f6d 6163 735f 6c69 7374 6564 5f66 gromacs_listed_f\n+0001f540: 6f72 6365 7320 2d2d 3e0a 3c67 2069 643d orces -->..m\n+0001f570: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001f580: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n+0001f590: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001f5a0: 6373 5f6c 6973 7465 645f 666f 7263 6573 cs_listed_forces\n+0001f5b0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module_src_grom\n+0001f760: 6163 735f 6d69 6d69 633c 2f74 6974 6c65 acs_mimic..m\n+0001f820: 696d 6963 3c2f 7465 7874 3e0a 3c2f 673e imic.\n+0001f830: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_\n+0001f8a0: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n+0001f8b0: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n+0001f8c0: 5f73 7263 5f67 726f 6d61 6373 5f6d 696d _src_gromacs_mim\n+0001f8d0: 6963 3c2f 7469 746c 653e 0a3c 7061 7468 ic......module\n+0001fa50: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n+0001fa60: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n+0001fa70: 655f 7372 635f 6772 6f6d 6163 735f 6577 e_src_gromacs_ew\n+0001fa80: 616c 643c 2f74 6974 6c65 3e0a 3c70 6174 ald..<\n+0001fb20: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n+0001fb30: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n+0001fb40: 706f 696e 7473 3d22 3233 3432 2e31 322c points=\"2342.12,\n+0001fb50: 2d31 3631 2e30 3220 3233 3531 2e39 382c -161.02 2351.98,\n+0001fb60: 2d31 3537 2e31 3720 3233 3431 2e38 362c -157.17 2341.86,\n+0001fb70: 2d31 3534 2e30 3320 3233 3432 2e31 322c -154.03 2342.12,\n+0001fb80: 2d31 3631 2e30 3222 2f3e 0a3c 2f67 3e0a -161.02\"/>..\n+0001fb90: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_\n+0001fc00: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n+0001fc10: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n+0001fc20: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n+0001fc30: 7061 743c 2f74 6974 6c65 3e0a 3c70 6174 pat......module_\n+0001fdd0: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n+0001fde0: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n+0001fdf0: 5f73 7263 5f67 726f 6d61 6373 5f67 7075 _src_gromacs_gpu\n+0001fe00: 5f75 7469 6c73 3c2f 7469 746c 653e 0a3c _utils.<\n+0001fe10: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0001fe20: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+0001fe30: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+0001fe40: 6179 3d22 352c 3222 2064 3d22 4d31 3439 ay=\"5,2\" d=\"M149\n+0001fe50: 312e 3539 2c2d 3238 372e 3337 4331 3539 1.59,-287.37C159\n+0001fe60: 302e 3838 2c2d 3330 372e 3120 3139 3236 0.88,-307.1 1926\n+0001fe70: 2e35 352c 2d33 3734 2e35 3220 3139 3732 .55,-374.52 1972\n+0001fe80: 2c2d 3339 332e 3232 2032 3034 392e 3131 ,-393.22 2049.11\n+0001fe90: 2c2d 3432 342e 3935 2032 3132 392e 332c ,-424.95 2129.3,\n+0001fea0: 2d34 3833 2e35 3620 3231 3637 2e33 352c -483.56 2167.35,\n+0001feb0: 2d35 3133 2e32 222f 3e0a 3c70 6f6c 7967 -513.2\"/>.....module_src_gr\n+000201f0: 6f6d 6163 735f 6c69 7374 6564 5f66 6f72 omacs_listed_for\n+00020200: 6365 7326 2334 353b 2667 743b 6d6f 6475 ces->modu\n+00020210: 6c65 5f73 7263 5f67 726f 6d61 6373 5f64 le_src_gromacs_d\n+00020220: 6f6d 6465 633c 2f74 6974 6c65 3e0a 3c70 omdec......module_src_gro\n+00020480: 6d61 6373 5f6c 6973 7465 645f 666f 7263 macs_listed_forc\n+00020490: 6573 2623 3435 3b26 6774 3b6d 6f64 756c es->modul\n+000204a0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+000204b0: 6c69 623c 2f74 6974 6c65 3e0a 3c70 6174 lib....\n+00020650: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_src_grom\n+000206d0: 6163 735f 6c69 7374 6564 5f66 6f72 6365 acs_listed_force\n+000206e0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+000206f0: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+00020700: 6c69 623c 2f74 6974 6c65 3e0a 3c70 6174 lib.....<\n+000208c0: 6720 6964 3d22 6564 6765 3232 3422 2063 g id=\"edge224\" c\n+000208d0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+000208f0: 726f 6d61 6373 5f6c 6973 7465 645f 666f romacs_listed_fo\n+00020900: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n+00020910: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00020920: 6d64 7275 6e75 7469 6c69 7479 3c2f 7469 mdrunutility....<\n+00020a30: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00020a40: 726f 6d61 6373 5f6c 6973 7465 645f 666f romacs_listed_fo\n+00020a50: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n+00020a60: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00020a70: 7461 626c 6573 202d 2d3e 0a3c 6720 6964 tables -->..\n+00020aa0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00020ab0: 6373 5f6c 6973 7465 645f 666f 7263 6573 cs_listed_forces\n+00020ac0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00020ad0: 7372 635f 6772 6f6d 6163 735f 7461 626c src_gromacs_tabl\n+00020ae0: 6573 3c2f 7469 746c 653e 0a3c 7061 7468 es......modu\n+00020c50: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6c le_src_gromacs_l\n+00020c60: 6973 7465 645f 666f 7263 6573 2623 3435 isted_forces-\n+00020c70: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00020c80: 6772 6f6d 6163 735f 6e62 6e78 6d3c 2f74 gromacs_nbnxm</t\n+00020c90: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00020ca0: 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6564 5f66 6f72 6365 acs_listed_force\n+00020d90: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+00020da0: 5f73 7263 5f67 726f 6d61 6373 5f68 6172 _src_gromacs_har\n+00020db0: 6477 6172 6520 2d2d 3e0a 3c67 2069 643d dware -->.<g id=\n+00020dc0: 2265 6467 6532 3238 2220 636c 6173 733d \"edge228\" class=\n+00020dd0: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+00020de0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00020df0: 735f 6c69 7374 6564 5f66 6f72 6365 7326 s_listed_forces&\n+00020e00: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00020e10: 7263 5f67 726f 6d61 6373 5f68 6172 6477 rc_gromacs_hardw\n+00020e20: 6172 653c 2f74 6974 6c65 3e0a 3c70 6174 are...\n+00020f50: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_src_gr\n+00020fd0: 6f6d 6163 735f 6c69 7374 6564 5f66 6f72 omacs_listed_for\n+00020fe0: 6365 7326 2334 353b 2667 743b 6d6f 6475 ces->modu\n+00020ff0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00021000: 6474 7970 6573 3c2f 7469 746c 653e 0a3c dtypes.<\n+00021010: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00021020: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n+00021030: 224d 3138 3634 2e35 322c 2d34 3230 2e32 \"M1864.52,-420.2\n+00021040: 4331 3836 342e 3035 2c2d 3433 352e 3135 C1864.05,-435.15\n+00021050: 2031 3836 332e 362c 2d34 3630 2e39 3120 1863.6,-460.91 \n+00021060: 3138 3635 2c2d 3438 322e 3936 2031 3836 1865,-482.96 186\n+00021070: 362e 3738 2c2d 3531 312e 3037 2031 3836 6.78,-511.07 186\n+00021080: 382e 3538 2c2d 3531 382e 3031 2031 3837 8.58,-518.01 187\n+00021090: 332c 2d35 3435 2e38 3320 3138 3737 2e34 3,-545.83 1877.4\n+000210a0: 362c 2d35 3733 2e39 3220 3138 3733 2e30 6,-573.92 1873.0\n+000210b0: 352c 2d35 3832 2e38 3820 3138 3835 2c2d 5,-582.88 1885,-\n+000210c0: 3630 382e 3720 3138 3933 2e36 332c 2d36 608.7 1893.63,-6\n+000210d0: 3237 2e33 3520 3139 3032 2e30 322c 2d36 27.35 1902.02,-6\n+000210e0: 3238 2e30 3120 3139 3134 2c2d 3634 342e 28.01 1914,-644.\n+000210f0: 3720 3139 3333 2e33 312c 2d36 3731 2e36 7 1933.31,-671.6\n+00021100: 3120 3139 3434 2e37 342c 2d36 3735 2e37 1 1944.74,-675.7\n+00021110: 3720 3139 3534 2c2d 3730 372e 3537 2031 7 1954,-707.57 1\n+00021120: 3935 372e 3334 2c2d 3731 392e 3034 2031 957.34,-719.04 1\n+00021130: 3935 372c 2d37 3232 2e38 3820 3139 3534 957,-722.88 1954\n+00021140: 2c2d 3733 342e 3434 2031 3931 382e 3939 ,-734.44 1918.99\n+00021150: 2c2d 3836 392e 3239 2031 3737 362e 362c ,-869.29 1776.6,\n+00021160: 2d39 3737 2e34 3120 3137 3137 2e32 312c -977.41 1717.21,\n+00021170: 2d31 3031 372e 3533 222f 3e0a 3c70 6f6c -1017.53\"/>..\n+000211f0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ..\n+00021240: 3c67 2069 643d 2265 6467 6532 3237 2220 .module_src_\n+00021270: 6772 6f6d 6163 735f 6c69 7374 6564 5f66 gromacs_listed_f\n+00021280: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n+00021290: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000212a0: 5f67 7075 5f75 7469 6c73 3c2f 7469 746c _gpu_utils......\n+000213f0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00021400: 6373 5f6d 696d 6963 2623 3435 3b26 6774 cs_mimic->\n+00021410: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00021420: 6163 735f 6d64 6c69 623c 2f74 6974 6c65 acs_mdlib</title\n+00021430: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00021440: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n+00021450: 6663 6322 2073 7472 6f6b 652d 6461 7368 fcc\" stroke-dash\n+00021460: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n+00021470: 3831 302e 3435 2c2d 3233 312e 3535 4337 810.45,-231.55C7\n+00021480: 3737 2e35 352c 2d33 3036 2e30 3820 3631 77.55,-306.08 61\n+00021490: 302e 3634 2c2d 3638 392e 3832 2036 3432 0.64,-689.82 642\n+000214a0: 2c2d 3733 342e 3434 2036 3639 2e31 362c ,-734.44 669.16,\n+000214b0: 2d37 3733 2e30 3920 3730 342e 3036 2c2d -773.09 704.06,-\n+000214c0: 3734 322e 3320 3734 322c 2d37 3730 2e34 742.3 742,-770.4\n+000214d0: 3420 3735 332e 3936 2c2d 3737 392e 3331 4 753.96,-779.31\n+000214e0: 2037 3438 2e39 352c 2d37 3930 2e31 3520 748.95,-790.15 \n+000214f0: 3736 322c 2d37 3937 2e33 3120 3935 342e 762,-797.31 954.\n+00021500: 3939 2c2d 3930 332e 3231 2031 3036 332e 99,-903.21 1063.\n+00021510: 3031 2c2d 3732 372e 3432 2031 3235 362c 01,-727.42 1256,\n+00021520: 2d38 3333 2e33 3120 3132 3639 2e30 352c -833.31 1269.05,\n+00021530: 2d38 3430 2e34 3720 3132 3634 2e36 332c -840.47 1264.63,\n+00021540: 2d38 3530 2e35 3820 3132 3736 2c2d 3836 -850.58 1276,-86\n+00021550: 302e 3138 2031 3239 352c 2d38 3736 2e32 0.18 1295,-876.2\n+00021560: 3220 3133 3230 2e32 312c 2d38 3838 2e37 2 1320.21,-888.7\n+00021570: 3620 3133 3339 2e38 392c 2d38 3937 2e30 6 1339.89,-897.0\n+00021580: 3622 2f3e 0a3c 706f 6c79 676f 6e20 6669 6\"/>.<polygon fi\n+00021590: 6c6c 3d22 2332 3832 6663 6322 2073 7472 ll=\"#282fcc\" str\n+000215a0: 6f6b 653d 2223 3238 3266 6363 2220 706f oke=\"#282fcc\" po\n+000215b0: 696e 7473 3d22 3133 3338 2e37 352c 2d39 ints=\"1338.75,-9\n+000215c0: 3030 2e33 3820 3133 3439 2e33 332c 2d39 00.38 1349.33,-9\n+000215d0: 3030 2e39 2031 3334 312e 3338 2c2d 3839 00.9 1341.38,-89\n+000215e0: 332e 3839 2031 3333 382e 3735 2c2d 3930 3.89 1338.75,-90\n+000215f0: 302e 3338 222f 3e0a 3c2f 673e 0a3c 212d 0.38\"/>.</g>.<!-\n+00021600: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+00021610: 6d61 6373 5f65 7761 6c64 2623 3435 3b26 macs_ewald-&\n+00021620: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00021630: 6f6d 6163 735f 646f 6d64 6563 202d 2d3e omacs_domdec -->\n+00021640: 0a3c 6720 6964 3d22 6564 6765 3233 3422 .<g id=\"edge234\"\n+00021650: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n+00021660: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00021670: 5f67 726f 6d61 6373 5f65 7761 6c64 2623 _gromacs_ewald&#\n+00021680: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00021690: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n+000216a0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..\n+000217d0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....module_src_grom\n+000218c0: 6163 735f 6577 616c 6426 2334 353b 2667 acs_ewald-&g\n+000218d0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+000218e0: 6d61 6373 5f6d 646c 6962 3c2f 7469 746c macs_mdlib....<\n+00021ad0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00021ae0: 726f 6d61 6373 5f65 7761 6c64 2623 3435 romacs_ewald-\n+00021af0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00021b00: 6772 6f6d 6163 735f 676d 786c 6962 202d gromacs_gmxlib -\n+00021b10: 2d3e 0a3c 6720 6964 3d22 6564 6765 3233 ->.\n+00021b30: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+00021b40: 7263 5f67 726f 6d61 6373 5f65 7761 6c64 rc_gromacs_ewald\n+00021b50: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00021b60: 7372 635f 6772 6f6d 6163 735f 676d 786c src_gromacs_gmxl\n+00021b70: 6962 3c2f 7469 746c 653e 0a3c 7061 7468 ib....\n+00021d10: 3c21 2d2d 206d 6f64 756c 655f 7372 635f \n+00021f80: 0a3c 6720 6964 3d22 6564 6765 3233 3922 ..<\n+00021fa0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00021fb0: 5f67 726f 6d61 6373 5f65 7761 6c64 2623 _gromacs_ewald&#\n+00021fc0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00021fd0: 635f 6772 6f6d 6163 735f 6861 7264 7761 c_gromacs_hardwa\n+00021fe0: 7265 3c2f 7469 746c 653e 0a3c 7061 7468 re.....<\n+00022100: 6720 6964 3d22 6564 6765 3233 3722 2063 g id=\"edge237\" c\n+00022110: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00022130: 726f 6d61 6373 5f65 7761 6c64 2623 3435 romacs_ewald-\n+00022140: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00022150: 6772 6f6d 6163 735f 6d64 7479 7065 733c gromacs_mdtypes<\n+00022160: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>....\n+00022310: 3c21 2d2d 206d 6f64 756c 655f 7372 635f \n+00022350: 0a3c 6720 6964 3d22 6564 6765 3233 3322 ..<\n+00022370: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00022380: 5f67 726f 6d61 6373 5f65 7761 6c64 2623 _gromacs_ewald&#\n+00022390: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+000223a0: 635f 6772 6f6d 6163 735f 6666 743c 2f74 c_gromacs_fft...\n+00022480: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...mod\n+000224f0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00022500: 6577 616c 6426 2334 353b 2667 743b 6d6f ewald->mo\n+00022510: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00022520: 5f67 7075 5f75 7469 6c73 3c2f 7469 746c _gpu_utils</titl\n+00022530: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00022540: 6f6e 6522 2073 7472 6f6b 653d 2272 6564 one\" stroke=\"red\n+00022550: 2220 643d 224d 3233 3835 2e33 352c 2d31 \" d=\"M2385.35,-1\n+00022560: 3638 2e37 3443 3233 3838 2e34 352c 2d31 68.74C2388.45,-1\n+00022570: 3738 2e34 3120 3233 3932 2e33 362c 2d31 78.41 2392.36,-1\n+00022580: 3932 2e31 3820 3233 3934 2c2d 3230 342e 92.18 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5f67 726f 6d61 6373 5f66 6674 2623 rc_gromacs_fft&#\n+00022680: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00022690: 635f 6772 6f6d 6163 735f 6861 7264 7761 c_gromacs_hardwa\n+000226a0: 7265 202d 2d3e 0a3c 6720 6964 3d22 6564 re -->.<g id=\"ed\n+000226b0: 6765 3234 3122 2063 6c61 7373 3d22 6564 ge241\" class=\"ed\n+000226c0: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+000226d0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n+000226e0: 6674 2623 3435 3b26 6774 3b6d 6f64 756c ft->modul\n+000226f0: 655f 7372 635f 6772 6f6d 6163 735f 6861 e_src_gromacs_ha\n+00022700: 7264 7761 7265 3c2f 7469 746c 653e 0a3c rdware.<\n+00022710: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00022720: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n+00022730: 224d 3238 332e 3838 2c2d 3930 2e31 3443 \"M283.88,-90.14C\n+00022740: 3333 382e 3737 2c2d 3837 2e37 3920 3436 338.77,-87.79 46\n+00022750: 372e 372c 2d38 322e 3420 3537 362c 2d37 7.7,-82.4 576,-7\n+00022760: 382e 3837 2031 3239 322e 3338 2c2d 3535 8.87 1292.38,-55\n+00022770: 2e35 3520 3231 3634 2e38 352c 2d33 362e .55 2164.85,-36.\n+00022780: 3134 2032 3337 392e 3534 2c2d 3331 2e34 14 2379.54,-31.4\n+00022790: 3922 2f3e 0a3c 706f 6c79 676f 6e20 6669 9\"/>...<\n+00022800: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00022810: 726f 6d61 6373 5f66 6674 2623 3435 3b26 romacs_fft-&\n+00022820: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00022830: 6f6d 6163 735f 6770 755f 7574 696c 7320 omacs_gpu_utils \n+00022840: 2d2d 3e0a 3c67 2069 643d 2265 6467 6532 -->..module_\n+00022870: 7372 635f 6772 6f6d 6163 735f 6666 7426 src_gromacs_fft&\n+00022880: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00022890: 7263 5f67 726f 6d61 6373 5f67 7075 5f75 rc_gromacs_gpu_u\n+000228a0: 7469 6c73 3c2f 7469 746c 653e 0a3c 7061 tils..<\n+00022980: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+00022990: 3832 6663 6322 2073 7472 6f6b 653d 2223 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0a3c 2f67 3e0a -995.97\"/>.</g>.\n+00022be0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n+00022bf0: 6772 6f6d 6163 735f 676d 7870 7265 7072 gromacs_gmxprepr\n+00022c00: 6f63 6573 7326 2334 353b 2667 743b 6d6f ocess->mo\n+00022c10: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00022c20: 5f6d 646c 6962 202d 2d3e 0a3c 6720 6964 _mdlib -->.<g id\n+00022c30: 3d22 6564 6765 3234 3722 2063 6c61 7373 =\"edge247\" class\n+00022c40: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+00022c50: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00022c60: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n+00022c70: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00022c80: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n+00022c90: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b......m\n+00022df0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00022e00: 735f 676d 7870 7265 7072 6f63 6573 7326 s_gmxpreprocess&\n+00022e10: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00022e20: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n+00022e30: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b......mod\n+00022fc0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00022fd0: 676d 7870 7265 7072 6f63 6573 7326 2334 gmxpreprocess\n+00022fe0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00022ff0: 5f67 726f 6d61 6373 5f66 696c 6569 6f3c _gromacs_fileio<\n+00023000: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00023010: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00023020: 3d22 2362 6662 6662 6622 2064 3d22 4d31 =\"#bfbfbf\" d=\"M1\n+00023030: 3335 332e 3834 2c2d 3131 3539 2e30 3243 353.84,-1159.02C\n+00023040: 3131 3431 2e30 322c 2d31 3135 342e 3333 1141.02,-1154.33\n+00023050: 2034 3137 2c2d 3131 3331 2e33 3920 3431 417,-1131.39 41\n+00023060: 372c 2d31 3033 362e 3336 2034 3137 2c2d 7,-1036.36 417,-\n+00023070: 3130 3336 2e33 3620 3431 372c 2d31 3033 1036.36 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6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+00023170: 6d61 6373 5f67 6d78 7072 6570 726f 6365 macs_gmxpreproce\n+00023180: 7373 2623 3435 3b26 6774 3b6d 6f64 756c ss->modul\n+00023190: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+000231a0: 7275 6e75 7469 6c69 7479 202d 2d3e 0a3c runutility -->.<\n+000231b0: 6720 6964 3d22 6564 6765 3235 3122 2063 g id=\"edge251\" c\n+000231c0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n+000231d0: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+000231e0: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n+000231f0: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n+00023200: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00023210: 6d64 7275 6e75 7469 6c69 7479 3c2f 7469 mdrunutility</ti\n+00023220: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+00023230: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+00023240: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" 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mod\n+00023aa0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00023ab0: 676d 7870 7265 7072 6f63 6573 7326 2334 gmxpreprocess\n+00023ac0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00023ad0: 5f67 726f 6d61 6373 5f63 6f6d 6d61 6e64 _gromacs_command\n+00023ae0: 6c69 6e65 202d 2d3e 0a3c 6720 6964 3d22 line -->.<g id=\"\n+00023af0: 6564 6765 3234 3222 2063 6c61 7373 3d22 edge242\" class=\"\n+00023b00: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n+00023b10: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00023b20: 5f67 6d78 7072 6570 726f 6365 7373 2623 _gmxpreprocess&#\n+00023b30: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00023b40: 635f 6772 6f6d 6163 735f 636f 6d6d 616e c_gromacs_comman\n+00023b50: 646c 696e 653c 2f74 6974 6c65 3e0a 3c70 dline..<\n+00023c30: 706f 6c79 676f 6e20 6669 6c6c 3d22 626c polygon fill=\"bl\n+00023c40: 6163 6b22 2073 7472 6f6b 653d 2262 6c61 ack\" stroke=\"bla\n+00023c50: 636b 2220 706f 696e 7473 3d22 3132 3836 ck\" points=\"1286\n+00023c60: 2e36 382c 2d37 3434 2e30 3620 3132 3831 .68,-744.06 1281\n+00023c70: 2e38 372c 2d37 3334 2e36 3220 3132 3739 .87,-734.62 1279\n+00023c80: 2e37 342c 2d37 3435 2031 3238 362e 3638 .74,-745 1286.68\n+00023c90: 2c2d 3734 342e 3036 222f 3e0a 3c2f 673e ,-744.06\"/>.\n+00023ca0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_src_gr\n+00023d20: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n+00023d30: 6573 7326 2334 353b 2667 743b 6d6f 6475 ess->modu\n+00023d40: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00023d50: 6474 7970 6573 3c2f 7469 746c 653e 0a3c dtypes.<\n+00023d60: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00023d70: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+00023d80: 2220 643d 224d 3134 3337 2e32 352c 2d31 \" d=\"M1437.25,-1\n+00023d90: 3134 382e 3943 3134 3838 2e31 322c 2d31 148.9C1488.12,-1\n+00023da0: 3132 362e 3334 2031 3630 322e 3834 2c2d 126.34 1602.84,-\n+00023db0: 3130 3735 2e34 3520 3136 3538 2e39 322c 1075.45 1658.92,\n+00023dc0: 2d31 3035 302e 3538 222f 3e0a 3c70 6f6c -1050.58\"/>.....module_\n+00023ec0: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n+00023ed0: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n+00023ee0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00023ef0: 6d61 6373 5f6f 7074 696f 6e73 3c2f 7469 macs_options</ti\n+00023f00: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+00023f10: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+00023f20: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n+00023f30: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n+00023f40: 3d22 4d31 3335 332e 3139 2c2d 3131 3630 =\"M1353.19,-1160\n+00023f50: 2e33 3343 3131 3538 2e37 342c 2d31 3136 .33C1158.74,-116\n+00023f60: 302e 3637 2035 3337 2e39 362c 2d31 3135 0.67 537.96,-115\n+00023f70: 372e 3939 2033 3434 2c2d 3131 3131 2e36 7.99 344,-1111.6\n+00023f80: 3620 3236 342e 3831 2c2d 3130 3932 2e37 6 264.81,-1092.7\n+00023f90: 3420 3137 372c 2d31 3131 372e 3738 2031 4 177,-1117.78 1\n+00023fa0: 3737 2c2d 3130 3336 2e33 3620 3137 372c 77,-1036.36 177,\n+00023fb0: 2d31 3033 362e 3336 2031 3737 2c2d 3130 -1036.36 177,-10\n+00023fc0: 3336 2e33 3620 3137 372c 2d38 3435 2e37 36.36 177,-845.7\n+00023fd0: 3520 3137 372c 2d37 3236 2e32 3820 3136 5 177,-726.28 16\n+00023fe0: 302e 3438 2c2d 3638 302e 3338 2032 3238 0.48,-680.38 228\n+00023ff0: 2c2d 3538 312e 3833 2033 3334 2e31 362c ,-581.83 334.16,\n+00024000: 2d34 3236 2e38 3820 3434 362e 3539 2c2d -426.88 446.59,-\n+00024010: 3438 332e 3120 3538 362c 2d33 3537 2e32 483.1 586,-357.2\n+00024020: 3220 3634 392e 3834 2c2d 3239 392e 3538 2 649.84,-299.58\n+00024030: 2036 3330 2e35 372c 2d32 3437 2e37 3220 630.57,-247.72 \n+00024040: 3730 352c 2d32 3034 2e36 3120 3735 342e 705,-204.61 754.\n+00024050: 3536 2c2d 3137 352e 3920 3932 312e 3233 56,-175.9 921.23\n+00024060: 2c2d 3136 3320 3130 3031 2e33 322c 2d31 ,-163 1001.32,-1\n+00024070: 3538 2e33 3522 2f3e 0a3c 706f 6c79 676f 58.35\"/>.<polygo\n+00024080: 6e20 6669 6c6c 3d22 2332 3832 6663 6322 n fill=\"#282fcc\"\n+00024090: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+000240a0: 2220 706f 696e 7473 3d22 3130 3031 2e37 \" points=\"1001.7\n+000240b0: 372c 2d31 3631 2e38 3320 3130 3131 2e35 7,-161.83 1011.5\n+000240c0: 362c 2d31 3537 2e37 3820 3130 3031 2e33 6,-157.78 1001.3\n+000240d0: 382c 2d31 3534 2e38 3520 3130 3031 2e37 8,-154.85 1001.7\n+000240e0: 372c 2d31 3631 2e38 3322 2f3e 0a3c 2f67 7,-161.83\"/>.</g\n+000240f0: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n+00024100: 635f 6772 6f6d 6163 735f 676d 7870 7265 c_gromacs_gmxpre\n+00024110: 7072 6f63 6573 7326 2334 353b 2667 743b process->\n+00024120: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00024130: 6373 5f69 6d64 202d 2d3e 0a3c 6720 6964 cs_imd -->.<g id\n+00024140: 3d22 6564 6765 3235 3622 2063 6c61 7373 =\"edge256\" class\n+00024150: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+00024160: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00024170: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n+00024180: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00024190: 7372 635f 6772 6f6d 6163 735f 696d 643c src_gromacs_imd<\n+000241a0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+000241b0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+000241c0: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+000241d0: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+000241e0: 2220 643d 224d 3133 3534 2e31 332c 2d31 \" d=\"M1354.13,-1\n+000241f0: 3135 382e 3833 4331 3138 302e 3238 2c2d 158.83C1180.28,-\n+00024200: 3131 3534 2e37 3220 3636 342e 3438 2c2d 1154.72 664.48,-\n+00024210: 3131 3430 2e34 2034 3939 2c2d 3131 3131 1140.4 499,-1111\n+00024220: 2e36 3620 3430 332e 3031 2c2d 3130 3934 .66 403.01,-1094\n+00024230: 2e39 3920 3336 342e 3935 2c2d 3131 3039 .99 364.95,-1109\n+00024240: 2e38 3120 3238 392c 2d31 3034 382e 3739 .81 289,-1048.79\n+00024250: 2032 3337 2e38 352c 2d31 3030 372e 3639 237.85,-1007.69\n+00024260: 2032 3337 2c2d 3937 362e 3233 2032 3337 237,-976.23 237\n+00024270: 2c2d 3931 302e 3632 2032 3337 2c2d 3931 ,-910.62 237,-91\n+00024280: 302e 3632 2032 3337 2c2d 3931 302e 3632 0.62 237,-910.62\n+00024290: 2032 3337 2c2d 3738 322e 3838 2032 3337 237,-782.88 237\n+000242a0: 2c2d 3639 332e 3431 2031 3933 2e37 342c ,-693.41 193.74,\n+000242b0: 2d36 3533 2e37 3120 3234 372c 2d35 3831 -653.71 247,-581\n+000242c0: 2e38 3320 3235 312e 3833 2c2d 3537 352e .83 251.83,-575.\n+000242d0: 3331 2035 3135 2e33 362c 2d34 3837 2e36 31 515.36,-487.6\n+000242e0: 3320 3532 322c 2d34 3832 2e39 3620 3632 3 522,-482.96 62\n+000242f0: 322e 3935 2c2d 3431 322e 3034 2036 3137 2.95,-412.04 617\n+00024300: 2e32 2c2d 3336 312e 3537 2036 3937 2c2d .2,-361.57 697,-\n+00024310: 3236 372e 3438 2037 3035 2e34 342c 2d32 267.48 705.44,-2\n+00024320: 3537 2e35 3320 3731 352e 3136 2c2d 3234 57.53 715.16,-24\n+00024330: 362e 3736 2037 3233 2e33 322c 2d32 3337 6.76 723.32,-237\n+00024340: 2e39 3122 2f3e 0a3c 706f 6c79 676f 6e20 .91\"/>.<polygon \n+00024350: 6669 6c6c 3d22 2332 3832 6663 6322 2073 fill=\"#282fcc\" s\n+00024360: 7472 6f6b 653d 2223 3238 3266 6363 2220 troke=\"#282fcc\" \n+00024370: 706f 696e 7473 3d22 3732 362e 3035 2c2d points=\"726.05,-\n+00024380: 3234 302e 3131 2037 3330 2e32 392c 2d32 240.11 730.29,-2\n+00024390: 3330 2e34 2037 3230 2e39 322c 2d32 3335 30.4 720.92,-235\n+000243a0: 2e33 3520 3732 362e 3035 2c2d 3234 302e .35 726.05,-240.\n+000243b0: 3131 222f 3e0a 3c2f 673e 0a3c 212d 2d20 11\"/>.</g>.<!-- \n+000243c0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000243d0: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n+000243e0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+000243f0: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n+00024400: 6e20 2d2d 3e0a 3c67 2069 643d 2265 6467 n -->.<g id=\"edg\n+00024410: 6532 3530 2220 636c 6173 733d 2265 6467 e250\" class=\"edg\n+00024420: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n+00024430: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n+00024440: 7870 7265 7072 6f63 6573 7326 2334 353b xpreprocess-\n+00024450: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00024460: 726f 6d61 6373 5f6d 6472 756e 3c2f 7469 romacs_mdrun</ti\n+00024470: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+00024480: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+00024490: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n+000244a0: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n+000244b0: 3d22 4d31 3431 382e 3739 2c2d 3131 3437 =\"M1418.79,-1147\n+000244c0: 2e35 3143 3134 3239 2e39 372c 2d31 3132 .51C1429.97,-112\n+000244d0: 352e 3539 2031 3435 312c 2d31 3037 382e 5.59 1451,-1078.\n+000244e0: 3720 3134 3531 2c2d 3130 3336 2e33 3620 7 1451,-1036.36 \n+000244f0: 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3937 2e33 3920 1433.19,-297.39 \n+000245e0: 3134 3430 2e38 322c 2d32 3930 2e30 3420 1440.82,-290.04 \n+000245f0: 3134 3330 2e32 372c 2d32 3931 2e30 3320 1430.27,-291.03 \n+00024600: 3134 3333 2e31 392c 2d32 3937 2e33 3922 1433.19,-297.39\"\n+00024610: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n+00024620: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00024630: 676d 7870 7265 7072 6f63 6573 7326 2334 gmxpreprocess\n+00024640: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00024650: 5f67 726f 6d61 6373 5f6c 6973 7465 645f _gromacs_listed_\n+00024660: 666f 7263 6573 202d 2d3e 0a3c 6720 6964 forces -->.<g id\n+00024670: 3d22 6564 6765 3235 3322 2063 6c61 7373 =\"edge253\" class\n+00024680: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+00024690: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000246a0: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n+000246b0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+000246c0: 7372 635f 6772 6f6d 6163 735f 6c69 7374 src_gromacs_list\n+000246d0: 6564 5f66 6f72 6365 733c 2f74 6974 6c65 ed_forces</title\n+000246e0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+000246f0: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n+00024700: 6663 6322 2073 7472 6f6b 652d 6461 7368 fcc\" stroke-dash\n+00024710: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n+00024720: 3134 3730 2e38 382c 2d31 3136 302e 3636 1470.88,-1160.66\n+00024730: 4331 3632 352e 312c 2d31 3136 302e 3536 C1625.1,-1160.56\n+00024740: 2032 3032 392c 2d31 3134 392e 3520 3230 2029,-1149.5 20\n+00024750: 3239 2c2d 3130 3336 2e33 3620 3230 3239 29,-1036.36 2029\n+00024760: 2c2d 3130 3336 2e33 3620 3230 3239 2c2d ,-1036.36 2029,-\n+00024770: 3130 3336 2e33 3620 3230 3239 2c2d 3937 1036.36 2029,-97\n+00024780: 312e 3439 2032 3032 392c 2d39 3230 2e37 1.49 2029,-920.7\n+00024790: 3820 3230 3133 2e33 342c 2d39 3130 2e30 8 2013.34,-910.0\n+000247a0: 3120 3230 3034 2c2d 3836 302e 3138 2031 1 2004,-860.18 1\n+000247b0: 3939 312e 3336 2c2d 3739 322e 3736 2031 991.36,-792.76 1\n+000247c0: 3939 332e 3036 2c2d 3737 352e 3039 2031 993.06,-775.09 1\n+000247d0: 3938 312c 2d37 3037 2e35 3720 3139 3735 981,-707.57 1975\n+000247e0: 2e39 382c 2d36 3739 2e34 3820 3139 3833 .98,-679.48 1983\n+000247f0: 2e30 342c 2d36 3638 2e39 3520 3139 3638 .04,-668.95 1968\n+00024800: 2c2d 3634 342e 3720 3139 3534 2e33 312c ,-644.7 1954.31,\n+00024810: 2d36 3232 2e36 3420 3139 3336 2e34 382c -622.64 1936.48,\n+00024820: 2d36 3330 2e32 3520 3139 3232 2c2d 3630 -630.25 1922,-60\n+00024830: 382e 3720 3139 3131 2e38 392c 2d35 3933 8.7 1911.89,-593\n+00024840: 2e36 3520 3138 3832 2e38 322c 2d34 3739 .65 1882.82,-479\n+00024850: 2e35 3420 3138 3730 2e35 362c 2d34 3330 .54 1870.56,-430\n+00024860: 2e32 3322 2f3e 0a3c 706f 6c79 676f 6e20 .23\"/>.<polygon \n+00024870: 6669 6c6c 3d22 2332 3832 6663 6322 2073 fill=\"#282fcc\" s\n+00024880: 7472 6f6b 653d 2223 3238 3266 6363 2220 troke=\"#282fcc\" \n+00024890: 706f 696e 7473 3d22 3138 3733 2e38 382c points=\"1873.88,\n+000248a0: 2d34 3239 2e30 3920 3138 3638 2e30 382c -429.09 1868.08,\n+000248b0: 2d34 3230 2e32 3320 3138 3637 2e30 392c -420.23 1867.09,\n+000248c0: 2d34 3330 2e37 3820 3138 3733 2e38 382c -430.78 1873.88,\n+000248d0: 2d34 3239 2e30 3922 2f3e 0a3c 2f67 3e0a -429.09\"/>.</g>.\n+000248e0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n+000248f0: 6772 6f6d 6163 735f 676d 7870 7265 7072 gromacs_gmxprepr\n+00024900: 6f63 6573 7326 2334 353b 2667 743b 6d6f ocess->mo\n+00024910: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00024920: 5f65 7761 6c64 202d 2d3e 0a3c 6720 6964 _ewald -->.<g id\n+00024930: 3d22 6564 6765 3235 3422 2063 6c61 7373 =\"edge254\" class\n+00024940: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+00024950: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00024960: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n+00024970: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00024980: 7372 635f 6772 6f6d 6163 735f 6577 616c src_gromacs_ewal\n+00024990: 643c 2f74 6974 6c65 3e0a 3c70 6174 6820 d......module_\n+00024be0: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n+00024bf0: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n+00024c00: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00024c10: 6d61 6373 5f66 6674 3c2f 7469 746c 653e macs_fft\n+00024c20: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .....<\n+00024dc0: 6720 6964 3d22 6564 6765 3234 3922 2063 g id=\"edge249\" c\n+00024dd0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00024df0: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n+00024e00: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n+00024e10: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00024e20: 6170 706c 6965 645f 666f 7263 6573 5f61 applied_forces_a\n+00024e30: 7768 3c2f 7469 746c 653e 0a3c 7061 7468 wh......module_\n+00024ff0: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n+00025000: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n+00025010: 743b 6d6f 6475 6c65 5f73 7263 5f74 6573 t;module_src_tes\n+00025020: 7475 7469 6c73 3c2f 7469 746c 653e 0a3c tutils.<\n+00025030: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00025040: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n+00025050: 224d 3134 3730 2e35 352c 2d31 3135 392e \"M1470.55,-1159.\n+00025060: 3533 4331 3639 342e 3731 2c2d 3131 3537 53C1694.71,-1157\n+00025070: 2e31 3420 3234 3931 2e31 362c 2d31 3134 .14 2491.16,-114\n+00025080: 362e 3234 2032 3539 392c 2d31 3131 312e 6.24 2599,-1111.\n+00025090: 3636 2032 3635 372e 3138 2c2d 3130 3933 66 2657.18,-1093\n+000250a0: 2e30 3120 3237 3134 2c2d 3130 3937 2e34 .01 2714,-1097.4\n+000250b0: 3520 3237 3134 2c2d 3130 3336 2e33 3620 5 2714,-1036.36 \n+000250c0: 3237 3134 2c2d 3130 3336 2e33 3620 3237 2714,-1036.36 27\n+000250d0: 3134 2c2d 3130 3336 2e33 3620 3237 3134 14,-1036.36 2714\n+000250e0: 2c2d 3937 312e 3439 2032 3731 342c 2d39 ,-971.49 2714,-9\n+000250f0: 3336 2e32 3820 3237 3134 2c2d 3839 352e 36.28 2714,-895.\n+00025100: 3433 2032 3731 342c 2d38 3730 2e36 222f 43 2714,-870.6\"/\n+00025110: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.....modul\n+000251f0: 655f 7372 635f 6772 6f6d 6163 735f 6770 e_src_gromacs_gp\n+00025200: 755f 7574 696c 7326 2334 353b 2667 743b u_utils->\n+00025210: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00025220: 6373 5f75 7469 6c69 7479 3c2f 7469 746c cs_utility</titl\n+00025230: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00025240: 6f6e 6522 2073 7472 6f6b 653d 2223 3263 one\" stroke=\"#2c\n+00025250: 6363 3238 2220 7374 726f 6b65 2d64 6173 cc28\" stroke-das\n+00025260: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+00025270: 4d32 3135 312e 3939 2c2d 3533 362e 3138 M2151.99,-536.18\n+00025280: 4332 3030 352e 3234 2c2d 3534 362e 3436 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6720 6964 3d22 6564 6765 3236 3322 .<g id=\"edge263\"\n+00025380: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n+00025390: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+000253a0: 5f67 726f 6d61 6373 5f67 7075 5f75 7469 _gromacs_gpu_uti\n+000253b0: 6c73 2623 3435 3b26 6774 3b6d 6f64 756c ls->modul\n+000253c0: 655f 7372 635f 6772 6f6d 6163 735f 6d61 e_src_gromacs_ma\n+000253d0: 7468 3c2f 7469 746c 653e 0a3c 7061 7468 th.....<\n+00025540: 6720 6964 3d22 6564 6765 3236 3222 2063 g id=\"edge262\" c\n+00025550: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00025570: 726f 6d61 6373 5f67 7075 5f75 7469 6c73 romacs_gpu_utils\n+00025580: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00025590: 7372 635f 6772 6f6d 6163 735f 6e62 6e78 src_gromacs_nbnx\n+000255a0: 6d3c 2f74 6974 6c65 3e0a 3c70 6174 6820 m......module_src_grom\n+00025720: 6163 735f 6770 755f 7574 696c 7326 2334 acs_gpu_utils\n+00025730: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00025740: 5f67 726f 6d61 6373 5f68 6172 6477 6172 _gromacs_hardwar\n+00025750: 653c 2f74 6974 6c65 3e0a 3c70 6174 6820 e....\n+000258c0: 0a3c 6720 6964 3d22 6564 6765 3236 3122 ..<\n+000258e0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+000258f0: 5f67 726f 6d61 6373 5f67 7075 5f75 7469 _gromacs_gpu_uti\n+00025900: 6c73 2623 3435 3b26 6774 3b6d 6f64 756c ls->modul\n+00025910: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00025920: 7479 7065 733c 2f74 6974 6c65 3e0a 3c70 types......m\n+00025b40: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00025b50: 735f 6170 706c 6965 645f 666f 7263 6573 s_applied_forces\n+00025b60: 5f61 7768 2623 3435 3b26 6774 3b6d 6f64 _awh->mod\n+00025b70: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00025b80: 6d64 7370 616e 3c2f 7469 746c 653e 0a3c mdspan.<\n+00025b90: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00025ba0: 2073 7472 6f6b 653d 2223 3238 3266 6363 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3c2f 7469 746c 653e s_fileio\n+00025fb0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..<\n+00026040: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+00026050: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+00026060: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+00026070: 3832 382e 3032 2c2d 3636 332e 3733 2038 828.02,-663.73 8\n+00026080: 3337 2e38 352c 2d36 3539 2e37 3620 3832 37.85,-659.76 82\n+00026090: 372e 3639 2c2d 3635 362e 3734 2038 3238 7.69,-656.74 828\n+000260a0: 2e30 322c 2d36 3633 2e37 3322 2f3e 0a3c .02,-663.73\"/>.<\n+000260b0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mo\n+00026130: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00026140: 5f61 7070 6c69 6564 5f66 6f72 6365 735f _applied_forces_\n+00026150: 6177 6826 2334 353b 2667 743b 6d6f 6475 awh->modu\n+00026160: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+00026170: 7261 6a65 6374 6f72 793c 2f74 6974 6c65 rajectory</title\n+00026180: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00026190: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n+000261a0: 6662 6622 2064 3d22 4d39 3634 2e30 352c fbf\" d=\"M964.05,\n+000261b0: 2d38 3435 2e33 3243 3835 312e 3136 2c2d -845.32C851.16,-\n+000261c0: 3834 332e 3332 2034 3139 2e38 332c 2d38 843.32 419.83,-8\n+000261d0: 3333 2e33 3620 3337 322c 2d37 3937 2e33 33.36 372,-797.3\n+000261e0: 3120 3331 342e 3635 2c2d 3735 342e 3038 1 314.65,-754.08\n+000261f0: 2033 3031 2e31 342c 2d36 3631 2e39 3620 301.14,-661.96 \n+00026200: 3239 372e 3937 2c2d 3631 392e 3039 222f 297.97,-619.09\"/\n+00026210: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n+00026220: 2223 6266 6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" stroke\n+00026230: 3d22 2362 6662 6662 6622 2070 6f69 6e74 =\"#bfbfbf\" point\n+00026240: 733d 2233 3031 2e34 352c 2d36 3138 2e36 s=\"301.45,-618.6\n+00026250: 3120 3239 372e 3334 2c2d 3630 382e 3835 1 297.34,-608.85\n+00026260: 2032 3934 2e34 362c 2d36 3139 2e30 3420 294.46,-619.04 \n+00026270: 3330 312e 3435 2c2d 3631 382e 3631 222f 301.45,-618.61\"/\n+00026280: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+00026290: 6c65 5f73 7263 5f67 726f 6d61 6373 5f61 le_src_gromacs_a\n+000262a0: 7070 6c69 6564 5f66 6f72 6365 735f 6177 pplied_forces_aw\n+000262b0: 6826 2334 353b 2667 743b 6d6f 6475 6c65 h->module\n+000262c0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n+000262d0: 756e 7574 696c 6974 7920 2d2d 3e0a 3c67 unutility -->.<g\n+000262e0: 2069 643d 2265 6467 6532 3734 2220 636c id=\"edge274\" cl\n+000262f0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+00026300: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+00026310: 6f6d 6163 735f 6170 706c 6965 645f 666f omacs_applied_fo\n+00026320: 7263 6573 5f61 7768 2623 3435 3b26 6774 rces_awh->\n+00026330: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00026340: 6163 735f 6d64 7275 6e75 7469 6c69 7479 acs_mdrunutility\n+00026350: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module_src_gro\n+00026530: 6d61 6373 5f61 7070 6c69 6564 5f66 6f72 macs_applied_for\n+00026540: 6365 735f 6177 6826 2334 353b 2667 743b ces_awh->\n+00026550: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00026560: 6373 5f72 616e 646f 6d3c 2f74 6974 6c65 cs_random..\n+000266a0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2262 ....module_src_gro\n+00026790: 6d61 6373 5f61 7070 6c69 6564 5f66 6f72 macs_applied_for\n+000267a0: 6365 735f 6177 6826 2334 353b 2667 743b ces_awh->\n+000267b0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000267c0: 6373 5f6d 6474 7970 6573 3c2f 7469 746c cs_mdtypes..\n+000268e0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....mod\n+00026950: 756c 655f 7372 635f 7465 7374 7574 696c ule_src_testutil\n+00026960: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+00026970: 5f73 7263 5f67 726f 6d61 6373 5f68 6172 _src_gromacs_har\n+00026980: 6477 6172 653c 2f74 6974 6c65 3e0a 3c70 dware......module_src_test\n+00026b20: 7574 696c 7326 2334 353b 2667 743b 6d6f utils->mo\n+00026b30: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00026b40: 5f63 6f6d 6d61 6e64 6c69 6e65 3c2f 7469 _commandline......module_src_te\n+00026cf0: 7374 7574 696c 7326 2334 353b 2667 743b stutils->\n+00026d00: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00026d10: 6373 5f6f 6e6c 696e 6568 656c 703c 2f74 cs_onlinehelp..\n+00026dd0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ...\n+00026e90: 3c67 2069 643d 2265 6467 6532 3635 2220 .module_src_\n+00026ec0: 7465 7374 7574 696c 7326 2334 353b 2667 testutils-&g\n+00026ed0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00026ee0: 6d61 6373 5f67 6d78 7072 6570 726f 6365 macs_gmxpreproce\n+00026ef0: 7373 3c2f 7469 746c 653e 0a3c 7061 7468 ss...\n+00027060: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...mod\n+000270d0: 756c 655f 7372 635f 7465 7374 7574 696c ule_src_testutil\n+000270e0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+000270f0: 5f73 7263 5f67 726f 6d61 6373 5f67 7075 _src_gromacs_gpu\n+00027100: 5f75 7469 6c73 3c2f 7469 746c 653e 0a3c _utils.<\n+00027110: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00027120: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+00027130: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+00027140: 6179 3d22 352c 3222 2064 3d22 4d32 3732 ay=\"5,2\" d=\"M272\n+00027150: 342e 312c 2d38 3333 2e36 3343 3237 3430 4.1,-833.63C2740\n+00027160: 2e37 322c 2d38 3132 2e34 3420 3237 3732 .72,-812.44 2772\n+00027170: 2c2d 3736 362e 3631 2032 3737 322c 2d37 ,-766.61 2772,-7\n+00027180: 3232 2e30 3120 3237 3732 2c2d 3732 322e 22.01 2772,-722.\n+00027190: 3031 2032 3737 322c 2d37 3232 2e30 3120 01 2772,-722.01 \n+000271a0: 3237 3732 2c2d 3635 372e 3134 2032 3737 2772,-657.14 277\n+000271b0: 322c 2d35 3438 2e36 3720 3233 3830 2e33 2,-548.67 2380.3\n+000271c0: 382c 2d35 3334 2e38 3920 3232 3339 2e36 8,-534.89 2239.6\n+000271d0: 332c 2d35 3333 2e34 3422 2f3e 0a3c 706f 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"unified_diff": "@@ -74,15 +74,15 @@\n </div><!-- top -->\n <div><div class=\"header\">\n <div class=\"headertitle\"><div class=\"title\">Module dependency graph</div></div>\n </div><!--header-->\n <div class=\"contents\">\n <div class=\"textblock\"><p>The graph below shows the dependencies between the source code modules, computed from include statements in the code. 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'']]],\n ['nosehooverchains_2ecpp_76', ['nosehooverchains.cpp', ['../nosehooverchains_8cpp.xhtml', 1, '']]],\n ['nosehooverchains_2eh_77', ['nosehooverchains.h', ['../nosehooverchains_8h.xhtml', 1, '']]],\n"}]}, {"source1": "./usr/share/doc/gromacs/html/doxygen/html-full/search/files_e.js", "source2": "./usr/share/doc/gromacs/html/doxygen/html-full/search/files_e.js", "unified_diff": null, "details": [{"source1": "js-beautify {}", "source2": "js-beautify {}", "unified_diff": "@@ -1,12 +1,12 @@\n var searchData = [\n ['paddedvector_2ecpp_0', ['paddedvector.cpp', ['../paddedvector_8cpp.xhtml', 1, '']]],\n ['paddedvector_2eh_1', ['paddedvector.h', ['../paddedvector_8h.xhtml', 1, '']]],\n- ['pairdist_2ecpp_2', ['pairdist.cpp', ['../modules_2pairdist_8cpp.xhtml', 1, '(Global Namespace)'],\n- ['../tests_2pairdist_8cpp.xhtml', 1, '(Global Namespace)']\n+ ['pairdist_2ecpp_2', ['pairdist.cpp', ['../tests_2pairdist_8cpp.xhtml', 1, '(Global Namespace)'],\n+ ['../modules_2pairdist_8cpp.xhtml', 1, '(Global Namespace)']\n ]],\n ['pairdist_2eh_3', ['pairdist.h', ['../pairdist_8h.xhtml', 1, '']]],\n ['pairlist_2ecpp_4', ['pairlist.cpp', ['../tests_2pairlist_8cpp.xhtml', 1, '']]],\n ['pairlist_5fimask_2eh_5', ['pairlist_imask.h', ['../pairlist__imask_8h.xhtml', 1, '']]],\n ['pairlist_5fsimd_5fkernel_2ecpp_6', ['pairlist_simd_kernel.cpp', ['../pairlist__simd__kernel_8cpp.xhtml', 1, '']]],\n ['pairlist_5fsimd_5fkernel_2eh_7', ['pairlist_simd_kernel.h', ['../pairlist__simd__kernel_8h.xhtml', 1, '']]],\n ['pairlist_5ftuning_2ecpp_8', ['pairlist_tuning.cpp', ['../pairlist__tuning_8cpp.xhtml', 1, '']]],\n@@ -31,27 +31,27 @@\n ['parrinellorahmanbarostat_2ecpp_25', ['parrinellorahmanbarostat.cpp', ['../parrinellorahmanbarostat_8cpp.xhtml', 1, '']]],\n ['parrinellorahmanbarostat_2eh_26', ['parrinellorahmanbarostat.h', ['../parrinellorahmanbarostat_8h.xhtml', 1, '']]],\n ['parser_5finternal_2eh_27', ['parser_internal.h', ['../parser__internal_8h.xhtml', 1, '']]],\n ['parsetree_2ecpp_28', 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such as this. Currently we need to introduce BoxMatrix so that we can have a normal C++ getter that returns the contents of a box matrix, since you cannot use a real[DIM][DIM] as a function return type.</p>\n <p class=\"enddd\"><a class=\"anchor\" id=\"_todo000271\"></a>Consider a std::optional work-alike type for expressing that a field may or may not have content. </p>\n </dd>\n <dt>Struct <a class=\"el\" href=\"structgmx__hw__opt__t.xhtml\">gmx_hw_opt_t</a> </dt>\n <dd><a class=\"anchor\" id=\"_todo000065\"></a>During mdrunner(), if the user has left any of these values at their defaults (which tends to mean \"choose automatically\"), then those values are over-written with the result of such automation. This creates problems for the subsequent code in knowing what was done, why, and reporting correctly to the user. Find a way to improve this. </dd>\n <dt>Struct <a class=\"el\" href=\"structgmx__multisim__t.xhtml\">gmx_multisim_t</a> </dt>\n <dd><a class=\"anchor\" id=\"_todo000152\"></a>Change this to class </dd>\n-<dt>Member <a class=\"el\" href=\"pme_8cpp.xhtml#a39e800d9a258e0c8a553fa7b71e10dcf\">gmx_pme_init</a> (const t_commrec *cr, const <a class=\"el\" href=\"structNumPmeDomains.xhtml\" title=\"Struct for passing around the number of PME domains.\">NumPmeDomains</a> &numPmeDomains, const t_inputrec *ir, const matrix box, real haloExtentForAtomDisplacement, gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj, gmx_bool bReproducible, real ewaldcoeff_q, real ewaldcoeff_lj, int nthread, PmeRunMode runMode, <a class=\"el\" href=\"structPmeGpu.xhtml\" title=\"The main PME GPU host structure, included in the PME CPU structure by pointer.\">PmeGpu</a> *pmeGpu, const DeviceContext *deviceContext, const <a class=\"el\" href=\"classDeviceStream.xhtml\" title=\"Declaration of platform-agnostic device stream/queue.\">DeviceStream</a> *deviceStream, const <a class=\"el\" href=\"classPmeGpuProgram.xhtml\" title=\"Stores PME data derived from the GPU context or devices.\">PmeGpuProgram</a> *pmeGpuProgram, const <a class=\"el\" href=\"classgmx_1_1MDLogger.xhtml\" title=\"Declares a logging interface.\">gmx::MDLogger</a> &mdlog, std::shared_ptr< PmeGridsStorage > pmeGridsStoragePtr)</dt>\n+<dt>Member <a class=\"el\" href=\"pme_8h.xhtml#a39e800d9a258e0c8a553fa7b71e10dcf\">gmx_pme_init</a> (const t_commrec *cr, const <a class=\"el\" href=\"structNumPmeDomains.xhtml\" title=\"Struct for passing around the number of PME domains.\">NumPmeDomains</a> &numPmeDomains, const t_inputrec *ir, const matrix box, real haloExtentForAtomDisplacement, gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj, gmx_bool bReproducible, real ewaldcoeff_q, real ewaldcoeff_lj, int nthread, PmeRunMode runMode, <a class=\"el\" href=\"structPmeGpu.xhtml\" title=\"The main PME GPU host structure, included in the PME CPU structure by pointer.\">PmeGpu</a> *pmeGpu, const DeviceContext *deviceContext, const <a class=\"el\" href=\"classDeviceStream.xhtml\" title=\"Declaration of platform-agnostic device stream/queue.\">DeviceStream</a> *deviceStream, const <a class=\"el\" href=\"classPmeGpuProgram.xhtml\" title=\"Stores PME data derived from the GPU context or devices.\">PmeGpuProgram</a> *pmeGpuProgram, const <a class=\"el\" href=\"classgmx_1_1MDLogger.xhtml\" title=\"Declares a logging interface.\">gmx::MDLogger</a> &mdlog, std::shared_ptr< PmeGridsStorage > pmeGridsStoragePtr)</dt>\n <dd><a class=\"anchor\" id=\"_todo000024\"></a>We should evolve something like a <code>GpuManager</code> that holds <code>DeviceInformation*</code> and <code>PmeGpuProgram*</code> and perhaps other related things whose lifetime can/should exceed that of a task (or perhaps task manager). See Issue #2522. </dd>\n <dt>Member <a class=\"el\" href=\"group__module__utility.xhtml#ga33e34477bae2bbb86c4d9af1823e3fd0\">GMX_UNUSED_VALUE</a> (value)</dt>\n <dd><a class=\"anchor\" id=\"_todo000275\"></a>Deprecated - use gmx_unused </dd>\n <dt>File <a class=\"el\" href=\"programs_2mdrun_2tests_2grompp_8cpp.xhtml\">grompp.cpp</a> </dt>\n <dd><a class=\"anchor\" id=\"_todo000233\"></a>Refactor SimulationRunner to split off SimulationPreparer, so that integration tests of grompp can stand apart from tests of mdrun. </dd>\n <dt>File <a class=\"el\" href=\"haloexchange__mpi_8cpp.xhtml\">haloexchange_mpi.cpp</a> </dt>\n <dd><a class=\"anchor\" id=\"_todo000020\"></a>Add 3D case </dd>\n@@ -565,15 +565,15 @@\n <dd><a class=\"anchor\" id=\"_todo000032\"></a>Some renaming/refactoring, which does not impair the performance: – <a class=\"el\" href=\"structPmeGpuSettings.xhtml\" title=\"The PME GPU settings structure, included in the main PME GPU structure by value.\">PmeGpuSettings</a> -> PmeGpuTasks </dd>\n <dt>File <a class=\"el\" href=\"pme__gpu__staging_8h.xhtml\">pme_gpu_staging.h</a> </dt>\n <dd><a class=\"anchor\" id=\"_todo000033\"></a>Some renaming/refactoring, which does not impair the performance: – bringing the function names up to guidelines – <a class=\"el\" href=\"structPmeGpuSettings.xhtml\" title=\"The PME GPU settings structure, included in the main PME GPU structure by value.\">PmeGpuSettings</a> -> PmeGpuTasks – refining GPU notation application (#2053) – renaming coefficients to charges (?) </dd>\n <dt>Member <a class=\"el\" href=\"pme_8h.xhtml#a9faddde52f5a636410141f52cc95d3e1\">pme_gpu_task_enabled</a> (const gmx_pme_t *pme)</dt>\n <dd><a class=\"anchor\" id=\"_todo000026\"></a>This is a rather static data that should be managed by the hardware assignment manager. For now, it is synonymous with the active PME codepath (in the absence of dynamic switching). </dd>\n <dt>File <a class=\"el\" href=\"pme__gpu__types__host_8h.xhtml\">pme_gpu_types_host.h</a> </dt>\n <dd><a class=\"anchor\" id=\"_todo000034\"></a>Some renaming/refactoring, which does not impair the performance: – bringing the function names up to guidelines – <a class=\"el\" href=\"structPmeGpuSettings.xhtml\" title=\"The PME GPU settings structure, included in the main PME GPU structure by value.\">PmeGpuSettings</a> -> PmeGpuTasks – refining GPU notation application (#2053) – renaming coefficients to charges (?) </dd>\n-<dt>Member <a class=\"el\" href=\"pme_8cpp.xhtml#a9cfbe9fa691aabaf1a9e10fa06858c96\">pme_run_mode</a> (const gmx_pme_t *pme)</dt>\n+<dt>Member <a class=\"el\" href=\"pme_8h.xhtml#a9cfbe9fa691aabaf1a9e10fa06858c96\">pme_run_mode</a> (const gmx_pme_t *pme)</dt>\n <dd><a class=\"anchor\" id=\"_todo000025\"></a>This is a rather static data that should be managed by the higher level task scheduler. </dd>\n <dt>Member <a class=\"el\" href=\"structPmeGpu.xhtml#a592a545094c1ba0847e5e5223c981cc9\">PmeGpu::kernelParams</a> </dt>\n <dd><a class=\"anchor\" id=\"_todo000036\"></a>Test whether this should be copied to the constant GPU memory once for each computation (or even less often with no box updates) instead of being an argument. </dd>\n <dt>Struct <a class=\"el\" href=\"structPmeGpuProgramImpl.xhtml\">PmeGpuProgramImpl</a> </dt>\n <dd><a class=\"anchor\" id=\"_todo000031\"></a>In future if we would need to react to either user input or auto-tuning to compile different kernels, then we might wish to revisit the number of kernels we pre-compile, and/or the management of their lifetime. </dd>\n <dt>Member <a class=\"el\" href=\"pme_8h.xhtml#adc082ed1af9a4868af13352373ed3791\">PmeRunMode</a> </dt>\n <dd><a class=\"anchor\" id=\"_todo000023\"></a>: make this enum class with gmx_pme_t C++ refactoring </dd>\n"}, {"source1": 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<name>cmdlinehelpcontext.h</name>\n </compound>\n- <compound refid=\"cmdlinehelpmodule_8h\" kind=\"file\">\n- <name>cmdlinehelpmodule.h</name>\n+ <compound refid=\"cmdlinehelpmodule_8cpp\" kind=\"file\">\n+ <name>cmdlinehelpmodule.cpp</name>\n </compound>\n- <compound refid=\"cmdlinehelpwriter_8cpp\" kind=\"file\">\n- <name>cmdlinehelpwriter.cpp</name>\n+ <compound refid=\"tests_2cmdlinehelpmodule_8cpp\" kind=\"file\">\n+ <name>cmdlinehelpmodule.cpp</name>\n </compound>\n- <compound refid=\"tests_2cmdlinehelpwriter_8cpp\" kind=\"file\">\n- <name>cmdlinehelpwriter.cpp</name>\n+ <compound refid=\"cmdlinehelpmodule_8h\" kind=\"file\">\n+ <name>cmdlinehelpmodule.h</name>\n </compound>\n <compound refid=\"cmdlinehelpwriter_8h\" kind=\"file\">\n <name>cmdlinehelpwriter.h</name>\n </compound>\n <compound refid=\"cmdlineinit_8cpp\" kind=\"file\">\n <name>cmdlineinit.cpp</name>\n <member refid=\"cmdlineinit_8cpp_1aa51379f681880e0cb70a072f7ea5abe5\" kind=\"function\">\n@@ -76979,44 +76979,14 @@\n <member refid=\"group__module__commandline_1ga571a096cfabe485318d242a08e35c746\" kind=\"function\">\n <name>hasSuffixFromNoAppend</name>\n </member>\n <member refid=\"group__module__commandline_1gaf48efa6fc3e0ba73fcca2634b991d481\" kind=\"function\">\n <name>add_suffix_to_output_names</name>\n </member>\n </compound>\n- <compound refid=\"pargs_8cpp\" kind=\"file\">\n- <name>pargs.cpp</name>\n- <member refid=\"group__module__commandline_1ga0a74f7c7945af63c38f88e41b4313d58\" kind=\"function\">\n- <name>nenum</name>\n- </member>\n- <member refid=\"group__module__commandline_1ga2ab323b1fe839d8675911091bcf7cf26\" kind=\"function\">\n- <name>opt2parg_int</name>\n- </member>\n- <member refid=\"group__module__commandline_1ga5da29413f972652c840665204254ee83\" kind=\"function\">\n- <name>opt2parg_bool</name>\n- </member>\n- <member refid=\"group__module__commandline_1gae89406e3a37c9f5ef580a3362fce2cd7\" kind=\"function\">\n- <name>opt2parg_real</name>\n- </member>\n- <member refid=\"group__module__commandline_1ga80e94dc67a2b2b515f6bce576875e7e9\" kind=\"function\">\n- <name>opt2parg_str</name>\n- </member>\n- <member refid=\"group__module__commandline_1ga6cbcd9cba5e71c36309265ee04b36b47\" kind=\"function\">\n- <name>opt2parg_bSet</name>\n- </member>\n- <member refid=\"group__module__commandline_1ga7b688f41b7b39c41b3f244e652ad7a9b\" kind=\"function\">\n- <name>opt2parg_enum</name>\n- </member>\n- <member refid=\"group__module__commandline_1ga406d3a2398e332c6a3d139f64316bfa6\" kind=\"function\">\n- <name>parse_common_args</name>\n- </member>\n- </compound>\n- <compound refid=\"tests_2pargs_8cpp\" kind=\"file\">\n- <name>pargs.cpp</name>\n- </compound>\n <compound refid=\"pargs_8h\" kind=\"file\">\n <name>pargs.h</name>\n <member refid=\"group__module__commandline_1gae9060ba6f947e6b9c20514ce595d290e\" kind=\"define\">\n <name>PCA_CAN_VIEW</name>\n </member>\n <member refid=\"group__module__commandline_1ga582411d89d717e593d90ea442a51cb29\" kind=\"define\">\n <name>PCA_CAN_BEGIN</name>\n@@ -77072,19 +77042,19 @@\n </compound>\n <compound refid=\"shellcompletions_8cpp\" kind=\"file\">\n <name>shellcompletions.cpp</name>\n </compound>\n <compound refid=\"shellcompletions_8h\" kind=\"file\">\n <name>shellcompletions.h</name>\n </compound>\n- <compound refid=\"cmdlinehelpmodule_8cpp\" kind=\"file\">\n- <name>cmdlinehelpmodule.cpp</name>\n+ <compound refid=\"cmdlinehelpwriter_8cpp\" kind=\"file\">\n+ <name>cmdlinehelpwriter.cpp</name>\n </compound>\n- <compound refid=\"tests_2cmdlinehelpmodule_8cpp\" kind=\"file\">\n- <name>cmdlinehelpmodule.cpp</name>\n+ <compound refid=\"tests_2cmdlinehelpwriter_8cpp\" kind=\"file\">\n+ <name>cmdlinehelpwriter.cpp</name>\n </compound>\n <compound refid=\"cmdlinemodulemanagertest_8cpp\" kind=\"file\">\n <name>cmdlinemodulemanagertest.cpp</name>\n </compound>\n <compound refid=\"cmdlinemodulemanagertest_8h\" kind=\"file\">\n <name>cmdlinemodulemanagertest.h</name>\n </compound>\n@@ -77147,14 +77117,44 @@\n <member refid=\"group__module__commandline_1gaf48efa6fc3e0ba73fcca2634b991d481\" kind=\"function\">\n <name>add_suffix_to_output_names</name>\n </member>\n </compound>\n <compound refid=\"tests_2filenm_8cpp\" kind=\"file\">\n <name>filenm.cpp</name>\n </compound>\n+ <compound refid=\"pargs_8cpp\" kind=\"file\">\n+ <name>pargs.cpp</name>\n+ <member refid=\"group__module__commandline_1ga0a74f7c7945af63c38f88e41b4313d58\" kind=\"function\">\n+ <name>nenum</name>\n+ </member>\n+ <member refid=\"group__module__commandline_1ga2ab323b1fe839d8675911091bcf7cf26\" kind=\"function\">\n+ <name>opt2parg_int</name>\n+ </member>\n+ <member refid=\"group__module__commandline_1ga5da29413f972652c840665204254ee83\" kind=\"function\">\n+ <name>opt2parg_bool</name>\n+ </member>\n+ <member refid=\"group__module__commandline_1gae89406e3a37c9f5ef580a3362fce2cd7\" kind=\"function\">\n+ <name>opt2parg_real</name>\n+ </member>\n+ <member refid=\"group__module__commandline_1ga80e94dc67a2b2b515f6bce576875e7e9\" kind=\"function\">\n+ <name>opt2parg_str</name>\n+ </member>\n+ <member refid=\"group__module__commandline_1ga6cbcd9cba5e71c36309265ee04b36b47\" kind=\"function\">\n+ <name>opt2parg_bSet</name>\n+ </member>\n+ <member refid=\"group__module__commandline_1ga7b688f41b7b39c41b3f244e652ad7a9b\" kind=\"function\">\n+ <name>opt2parg_enum</name>\n+ </member>\n+ <member refid=\"group__module__commandline_1ga406d3a2398e332c6a3d139f64316bfa6\" kind=\"function\">\n+ <name>parse_common_args</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"tests_2pargs_8cpp\" kind=\"file\">\n+ <name>pargs.cpp</name>\n+ </compound>\n <compound refid=\"viewit_8cpp\" kind=\"file\">\n <name>viewit.cpp</name>\n <member refid=\"viewit_8cpp_1a35dcced3082f4267c59916e2ca17eb9e\" kind=\"variable\">\n <name>canViewFileType</name>\n </member>\n <member refid=\"viewit_8cpp_1a82e08ef780c3b24b30693b5285f3a0b5\" kind=\"variable\">\n <name>numberOfPossibleFiles</name>\n@@ -77204,14 +77204,20 @@\n </compound>\n <compound refid=\"coordinatefileenums_8h\" kind=\"file\">\n <name>coordinatefileenums.h</name>\n </compound>\n <compound refid=\"frameconverterenums_8h\" kind=\"file\">\n <name>frameconverterenums.h</name>\n </compound>\n+ <compound refid=\"frameconverters_2register_8cpp\" kind=\"file\">\n+ <name>register.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2register_8cpp\" kind=\"file\">\n+ <name>register.cpp</name>\n+ </compound>\n <compound refid=\"register_8h\" kind=\"file\">\n <name>register.h</name>\n </compound>\n <compound refid=\"iframeconverter_8h\" kind=\"file\">\n <name>iframeconverter.h</name>\n </compound>\n <compound refid=\"ioutputadapter_8h\" kind=\"file\">\n@@ -77222,14 +77228,20 @@\n </compound>\n <compound refid=\"outputselector_8cpp\" kind=\"file\">\n <name>outputselector.cpp</name>\n </compound>\n <compound refid=\"outputselector_8h\" kind=\"file\">\n <name>outputselector.h</name>\n </compound>\n+ <compound refid=\"outputadapters_2setatoms_8cpp\" kind=\"file\">\n+ <name>setatoms.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2setatoms_8cpp\" kind=\"file\">\n+ <name>setatoms.cpp</name>\n+ </compound>\n <compound refid=\"setatoms_8h\" kind=\"file\">\n <name>setatoms.h</name>\n </compound>\n <compound refid=\"setbox_8h\" kind=\"file\">\n <name>setbox.h</name>\n </compound>\n <compound refid=\"setforces_8cpp\" kind=\"file\">\n@@ -77240,17 +77252,29 @@\n </compound>\n <compound refid=\"setprecision_8cpp\" kind=\"file\">\n <name>setprecision.cpp</name>\n </compound>\n <compound refid=\"setprecision_8h\" kind=\"file\">\n <name>setprecision.h</name>\n </compound>\n+ <compound refid=\"outputadapters_2setstarttime_8cpp\" kind=\"file\">\n+ <name>setstarttime.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2setstarttime_8cpp\" kind=\"file\">\n+ <name>setstarttime.cpp</name>\n+ </compound>\n <compound refid=\"setstarttime_8h\" kind=\"file\">\n <name>setstarttime.h</name>\n </compound>\n+ <compound refid=\"outputadapters_2settimestep_8cpp\" kind=\"file\">\n+ <name>settimestep.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2settimestep_8cpp\" kind=\"file\">\n+ <name>settimestep.cpp</name>\n+ </compound>\n <compound refid=\"settimestep_8h\" kind=\"file\">\n <name>settimestep.h</name>\n </compound>\n <compound refid=\"setvelocities_8cpp\" kind=\"file\">\n <name>setvelocities.cpp</name>\n </compound>\n <compound refid=\"setvelocities_8h\" kind=\"file\">\n@@ -77276,125 +77300,35 @@\n </compound>\n <compound refid=\"outputadapters_8h\" kind=\"file\">\n <name>outputadapters.h</name>\n </compound>\n <compound refid=\"tests_2outputadapters_8h\" kind=\"file\">\n <name>outputadapters.h</name>\n </compound>\n- <compound refid=\"frameconverters_2register_8cpp\" kind=\"file\">\n- <name>register.cpp</name>\n- </compound>\n- <compound refid=\"tests_2register_8cpp\" kind=\"file\">\n- <name>register.cpp</name>\n- </compound>\n <compound refid=\"requirements_8cpp\" kind=\"file\">\n <name>requirements.cpp</name>\n </compound>\n <compound refid=\"tests_2requirements_8cpp\" kind=\"file\">\n <name>requirements.cpp</name>\n </compound>\n <compound refid=\"requirements_8h\" kind=\"file\">\n <name>requirements.h</name>\n </compound>\n <compound refid=\"tests_2requirements_8h\" kind=\"file\">\n <name>requirements.h</name>\n </compound>\n- <compound refid=\"outputadapters_2setatoms_8cpp\" kind=\"file\">\n- <name>setatoms.cpp</name>\n- </compound>\n- <compound refid=\"tests_2setatoms_8cpp\" kind=\"file\">\n- <name>setatoms.cpp</name>\n- </compound>\n <compound refid=\"setbothtime_8cpp\" kind=\"file\">\n <name>setbothtime.cpp</name>\n </compound>\n- <compound refid=\"outputadapters_2setstarttime_8cpp\" kind=\"file\">\n- <name>setstarttime.cpp</name>\n- </compound>\n- <compound refid=\"tests_2setstarttime_8cpp\" kind=\"file\">\n- <name>setstarttime.cpp</name>\n- </compound>\n- <compound refid=\"outputadapters_2settimestep_8cpp\" kind=\"file\">\n- <name>settimestep.cpp</name>\n- </compound>\n- <compound refid=\"tests_2settimestep_8cpp\" kind=\"file\">\n- <name>settimestep.cpp</name>\n- </compound>\n <compound refid=\"testmodule_8cpp\" kind=\"file\">\n <name>testmodule.cpp</name>\n </compound>\n <compound refid=\"testmodule_8h\" kind=\"file\">\n <name>testmodule.h</name>\n </compound>\n- <compound refid=\"autocorr_8cpp\" kind=\"file\">\n- <name>autocorr.cpp</name>\n- <member refid=\"autocorr_8cpp_1a605dbdf5c9c7c6edbb25ad8981e471d6\" kind=\"define\">\n- <name>MODE</name>\n- </member>\n- <member refid=\"autocorr_8cpp_1a99fb83031ce9923c84392b4e92f956b5\" kind=\"enum\">\n- <name/>\n- </member>\n- <member refid=\"autocorr_8cpp_1a99fb83031ce9923c84392b4e92f956b5a6b76e7c24363b381b6ce46760fa5d05e\" kind=\"enumvalue\">\n- <name>enNorm</name>\n- </member>\n- <member refid=\"autocorr_8cpp_1a99fb83031ce9923c84392b4e92f956b5a33afc5230a7ca178fd16be2e8d0c79e1\" kind=\"enumvalue\">\n- <name>enCos</name>\n- </member>\n- <member refid=\"autocorr_8cpp_1a99fb83031ce9923c84392b4e92f956b5ab47113ce25642de9b603d0b19ada90b0\" kind=\"enumvalue\">\n- <name>enSin</name>\n- </member>\n- <member refid=\"autocorr_8cpp_1aa37e36f81330624944fe74dbf2fae518\" kind=\"variable\">\n- <name>bACFinit</name>\n- </member>\n- <member refid=\"autocorr_8cpp_1a5b7826027fef61b286a2a6c6e7e02615\" kind=\"variable\">\n- <name>acf</name>\n- </member>\n- <member refid=\"autocorr_8cpp_1ae902094ccffe99ee5e65f18316a45c0b\" kind=\"variable\">\n- <name>Leg</name>\n- </member>\n- <member refid=\"autocorr_8cpp_1ac9aea735d8ca2f250d38416aecb6bbee\" kind=\"function\">\n- <name>low_do_four_core</name>\n- </member>\n- <member refid=\"autocorr_8cpp_1a31962f60a4cacc06d974905180d537f2\" kind=\"function\">\n- <name>do_ac_core</name>\n- </member>\n- <member refid=\"autocorr_8cpp_1a415d5aa1ec90e0366c9754df28f3e180\" kind=\"function\">\n- <name>normalize_acf</name>\n- </member>\n- <member refid=\"autocorr_8cpp_1ac53da98a385ba51e429626625bdd07f0\" kind=\"function\">\n- <name>average_acf</name>\n- </member>\n- <member refid=\"autocorr_8cpp_1ae225e0667d9a6856ba697f31ecc40ade\" kind=\"function\">\n- <name>norm_and_scale_vectors</name>\n- </member>\n- <member refid=\"autocorr_8cpp_1a4ae8fea2b75675da74a2c1962078d381\" kind=\"function\">\n- <name>dump_tmp</name>\n- </member>\n- <member refid=\"autocorr_8cpp_1a90153908d36e77fda644d11cfc95b5fd\" kind=\"function\">\n- <name>do_four_core</name>\n- </member>\n- <member refid=\"autocorr_8cpp_1a432989a3b51095ed4fb0264152633459\" kind=\"function\">\n- <name>low_do_autocorr</name>\n- </member>\n- <member refid=\"autocorr_8cpp_1afc2f3037d35ef085a7cbeb54f6f1f2ac\" kind=\"function\">\n- <name>add_acf_pargs</name>\n- </member>\n- <member refid=\"autocorr_8cpp_1ae559575d61ab253f6f81ffbcb318dcd1\" kind=\"function\">\n- <name>do_autocorr</name>\n- </member>\n- <member refid=\"autocorr_8cpp_1a6ffe718811a1de496d0d03c2110907ca\" kind=\"function\">\n- <name>get_acfnout</name>\n- </member>\n- <member refid=\"autocorr_8cpp_1ae8203eca8a282a6a6c3193eb7434e740\" kind=\"function\">\n- <name>get_acffitfn</name>\n- </member>\n- </compound>\n- <compound refid=\"tests_2autocorr_8cpp\" kind=\"file\">\n- <name>autocorr.cpp</name>\n- </compound>\n <compound refid=\"autocorr_8h\" kind=\"file\">\n <name>autocorr.h</name>\n <member refid=\"autocorr_8h_1ac286f7100cec1b937d55710988ae68ed\" kind=\"define\">\n <name>eacNormal</name>\n </member>\n <member refid=\"autocorr_8h_1a19575f12ab2de3575d91455dc15b3fce\" kind=\"define\">\n <name>eacCos</name>\n@@ -77645,14 +77579,23 @@\n <member refid=\"integrate_8h_1a6efd3fb6110b8a9030675e2190993233\" kind=\"function\">\n <name>print_and_integrate</name>\n </member>\n <member refid=\"integrate_8h_1a38e20dac9ec9e663be10d6c3668d1cbc\" kind=\"function\">\n <name>evaluate_integral</name>\n </member>\n </compound>\n+ <compound refid=\"manyautocorrelation_8cpp\" kind=\"file\">\n+ <name>manyautocorrelation.cpp</name>\n+ <member refid=\"manyautocorrelation_8cpp_1ad3b9966ff6279f6316c3c898e31f0dee\" kind=\"function\">\n+ <name>many_auto_correl</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"tests_2manyautocorrelation_8cpp\" kind=\"file\">\n+ <name>manyautocorrelation.cpp</name>\n+ </compound>\n <compound refid=\"manyautocorrelation_8h\" kind=\"file\">\n <name>manyautocorrelation.h</name>\n <member refid=\"manyautocorrelation_8h_1ad3b9966ff6279f6316c3c898e31f0dee\" kind=\"function\">\n <name>many_auto_correl</name>\n </member>\n </compound>\n <compound refid=\"polynomials_8cpp\" kind=\"file\">\n@@ -77663,29 +77606,86 @@\n </compound>\n <compound refid=\"polynomials_8h\" kind=\"file\">\n <name>polynomials.h</name>\n <member refid=\"polynomials_8h_1a24cac462becd0bc1b54ba58d119a9f79\" kind=\"function\">\n <name>LegendreP</name>\n </member>\n </compound>\n+ <compound refid=\"autocorr_8cpp\" kind=\"file\">\n+ <name>autocorr.cpp</name>\n+ <member refid=\"autocorr_8cpp_1a605dbdf5c9c7c6edbb25ad8981e471d6\" kind=\"define\">\n+ <name>MODE</name>\n+ </member>\n+ <member refid=\"autocorr_8cpp_1a99fb83031ce9923c84392b4e92f956b5\" kind=\"enum\">\n+ <name/>\n+ </member>\n+ <member refid=\"autocorr_8cpp_1a99fb83031ce9923c84392b4e92f956b5a6b76e7c24363b381b6ce46760fa5d05e\" kind=\"enumvalue\">\n+ <name>enNorm</name>\n+ </member>\n+ <member refid=\"autocorr_8cpp_1a99fb83031ce9923c84392b4e92f956b5a33afc5230a7ca178fd16be2e8d0c79e1\" kind=\"enumvalue\">\n+ <name>enCos</name>\n+ </member>\n+ <member refid=\"autocorr_8cpp_1a99fb83031ce9923c84392b4e92f956b5ab47113ce25642de9b603d0b19ada90b0\" kind=\"enumvalue\">\n+ <name>enSin</name>\n+ </member>\n+ <member refid=\"autocorr_8cpp_1aa37e36f81330624944fe74dbf2fae518\" kind=\"variable\">\n+ <name>bACFinit</name>\n+ </member>\n+ <member refid=\"autocorr_8cpp_1a5b7826027fef61b286a2a6c6e7e02615\" kind=\"variable\">\n+ <name>acf</name>\n+ </member>\n+ <member refid=\"autocorr_8cpp_1ae902094ccffe99ee5e65f18316a45c0b\" kind=\"variable\">\n+ <name>Leg</name>\n+ </member>\n+ <member refid=\"autocorr_8cpp_1ac9aea735d8ca2f250d38416aecb6bbee\" kind=\"function\">\n+ <name>low_do_four_core</name>\n+ </member>\n+ <member refid=\"autocorr_8cpp_1a31962f60a4cacc06d974905180d537f2\" kind=\"function\">\n+ <name>do_ac_core</name>\n+ </member>\n+ <member refid=\"autocorr_8cpp_1a415d5aa1ec90e0366c9754df28f3e180\" kind=\"function\">\n+ <name>normalize_acf</name>\n+ </member>\n+ <member refid=\"autocorr_8cpp_1ac53da98a385ba51e429626625bdd07f0\" kind=\"function\">\n+ <name>average_acf</name>\n+ </member>\n+ <member refid=\"autocorr_8cpp_1ae225e0667d9a6856ba697f31ecc40ade\" kind=\"function\">\n+ <name>norm_and_scale_vectors</name>\n+ </member>\n+ <member refid=\"autocorr_8cpp_1a4ae8fea2b75675da74a2c1962078d381\" kind=\"function\">\n+ <name>dump_tmp</name>\n+ </member>\n+ <member refid=\"autocorr_8cpp_1a90153908d36e77fda644d11cfc95b5fd\" kind=\"function\">\n+ <name>do_four_core</name>\n+ </member>\n+ <member refid=\"autocorr_8cpp_1a432989a3b51095ed4fb0264152633459\" kind=\"function\">\n+ <name>low_do_autocorr</name>\n+ </member>\n+ <member refid=\"autocorr_8cpp_1afc2f3037d35ef085a7cbeb54f6f1f2ac\" kind=\"function\">\n+ <name>add_acf_pargs</name>\n+ </member>\n+ <member refid=\"autocorr_8cpp_1ae559575d61ab253f6f81ffbcb318dcd1\" kind=\"function\">\n+ <name>do_autocorr</name>\n+ </member>\n+ <member refid=\"autocorr_8cpp_1a6ffe718811a1de496d0d03c2110907ca\" kind=\"function\">\n+ <name>get_acfnout</name>\n+ </member>\n+ <member refid=\"autocorr_8cpp_1ae8203eca8a282a6a6c3193eb7434e740\" kind=\"function\">\n+ <name>get_acffitfn</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"tests_2autocorr_8cpp\" kind=\"file\">\n+ <name>autocorr.cpp</name>\n+ </compound>\n <compound refid=\"correlationdataset_8cpp\" kind=\"file\">\n <name>correlationdataset.cpp</name>\n </compound>\n <compound refid=\"correlationdataset_8h\" kind=\"file\">\n <name>correlationdataset.h</name>\n </compound>\n- <compound 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<compound refid=\"localatomsetmanager_8cpp\" kind=\"file\">\n+ <name>localatomsetmanager.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2localatomsetmanager_8cpp\" kind=\"file\">\n+ <name>localatomsetmanager.cpp</name>\n+ </compound>\n <compound refid=\"localatomsetmanager_8h\" kind=\"file\">\n <name>localatomsetmanager.h</name>\n </compound>\n <compound refid=\"localtopology_8cpp\" kind=\"file\">\n <name>localtopology.cpp</name>\n <member refid=\"localtopology_8cpp_1a1f902c679cbc7b7d2a72c24b0ad5c6c8\" kind=\"function\">\n <name>atomInMolblockFromGlobalAtomnr</name>\n@@ -79076,20 +79082,14 @@\n </compound>\n <compound refid=\"haloexchange__mpi_8cpp\" kind=\"file\">\n <name>haloexchange_mpi.cpp</name>\n </compound>\n <compound refid=\"hashedmap_8cpp\" kind=\"file\">\n <name>hashedmap.cpp</name>\n </compound>\n- <compound refid=\"localatomsetmanager_8cpp\" kind=\"file\">\n- <name>localatomsetmanager.cpp</name>\n- </compound>\n- <compound refid=\"tests_2localatomsetmanager_8cpp\" 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refid=\"pme_8cpp\" kind=\"file\">\n+ <name>pme.cpp</name>\n+ <member refid=\"pme_8cpp_1a36c5a3e4872fe57779ce11f166c22bad\" kind=\"variable\">\n+ <name>gmxCacheLineSize</name>\n+ </member>\n+ <member refid=\"pme_8cpp_1a8c1a3fa279f72a26deffce255bb374d9\" kind=\"function\">\n+ <name>pme_gpu_supports_build</name>\n+ </member>\n+ <member refid=\"pme_8cpp_1aece8df7226a093dc75cf627631c52304\" kind=\"function\">\n+ <name>pme_gpu_supports_input</name>\n+ </member>\n+ <member refid=\"pme_8cpp_1a00b99237202396dd10f249a354b85b71\" kind=\"function\">\n+ <name>pme_gpu_mixed_mode_supports_input</name>\n+ </member>\n+ <member refid=\"pme_8cpp_1a30f29ab01f4617cea28a55ee8552ee6a\" kind=\"function\">\n+ <name>pme_gpu_check_restrictions</name>\n+ </member>\n+ <member refid=\"pme_8cpp_1a9cfbe9fa691aabaf1a9e10fa06858c96\" kind=\"function\">\n+ <name>pme_run_mode</name>\n+ </member>\n+ <member refid=\"pme_8cpp_1ace2ad200713ffbae9c71d92d92a83d6f\" kind=\"function\">\n+ <name>pme_get_pinning_policy</name>\n+ 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<name>gmx_pme_reinit_atoms</name>\n- </member>\n- <member refid=\"pme_8cpp_1a90e8466d51fc7f91409cce40287f1d14\" kind=\"function\">\n- <name>gmx_pme_grid_matches</name>\n- </member>\n- </compound>\n- <compound refid=\"tests_2pme_8cpp\" kind=\"file\">\n- <name>pme.cpp</name>\n- </compound>\n <compound refid=\"pmebsplinetest_8cpp\" kind=\"file\">\n <name>pmebsplinetest.cpp</name>\n </compound>\n <compound refid=\"pmegathertest_8cpp\" kind=\"file\">\n <name>pmegathertest.cpp</name>\n </compound>\n <compound refid=\"pmesolvetest_8cpp\" kind=\"file\">\n@@ -81125,14 +81089,41 @@\n </compound>\n <compound refid=\"calcgrid_8h\" kind=\"file\">\n <name>calcgrid.h</name>\n <member refid=\"calcgrid_8h_1a93c2f59abd0fbe468c5e51d8c3c9b9a8\" kind=\"function\">\n <name>calcFftGrid</name>\n </member>\n </compound>\n+ <compound refid=\"fft_8cpp\" kind=\"file\">\n+ <name>fft.cpp</name>\n+ <member refid=\"fft_8cpp_1a0480bd54f6694c0d4b6621c33cf67b89\" kind=\"typedef\">\n+ <name>gmx_many_fft_t</name>\n+ </member>\n+ <member refid=\"fft_8cpp_1adce6d0b24710ceec9dad481b5210ebd8\" kind=\"function\">\n+ <name>gmx_fft_init_many_1d</name>\n+ </member>\n+ <member refid=\"fft_8cpp_1adfd5fc4c5d44560a6fd3c07ce78bce6e\" kind=\"function\">\n+ <name>gmx_fft_init_many_1d_real</name>\n+ </member>\n+ <member refid=\"fft_8cpp_1af722773aa9ec88a4984aed9d4c1820f5\" kind=\"function\">\n+ <name>gmx_fft_many_1d</name>\n+ </member>\n+ <member refid=\"fft_8cpp_1ae96f00b2f99bc877a359185332216d8c\" kind=\"function\">\n+ <name>gmx_fft_many_1d_real</name>\n+ </member>\n+ <member refid=\"fft_8cpp_1ade0d0b112bcb9ba359e5fc35944b5693\" kind=\"function\">\n+ <name>gmx_many_fft_destroy</name>\n+ </member>\n+ <member refid=\"fft_8cpp_1a05cf1a5a8427f30bbbc35ccbf89128d7\" kind=\"function\">\n+ <name>gmx_fft_transpose_2d</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"tests_2fft_8cpp\" kind=\"file\">\n+ <name>fft.cpp</name>\n+ </compound>\n <compound refid=\"fft_8h\" kind=\"file\">\n <name>fft.h</name>\n <member refid=\"fft_8h_1af2aa0b3a5f3a4339ecb2bd67cb8f8302\" kind=\"enum\">\n <name>gmx_fft_direction</name>\n </member>\n <member refid=\"fft_8h_1af2aa0b3a5f3a4339ecb2bd67cb8f8302a27ed3f7728bda473c6ebe5cb4cd56a3b\" kind=\"enumvalue\">\n <name>GMX_FFT_FORWARD</name>\n@@ -81566,41 +81557,14 @@\n </compound>\n <compound refid=\"rocfft__common__utils_8cpp\" kind=\"file\">\n <name>rocfft_common_utils.cpp</name>\n </compound>\n <compound refid=\"rocfft__common__utils_8h\" kind=\"file\">\n <name>rocfft_common_utils.h</name>\n </compound>\n- <compound refid=\"fft_8cpp\" kind=\"file\">\n- <name>fft.cpp</name>\n- <member refid=\"fft_8cpp_1a0480bd54f6694c0d4b6621c33cf67b89\" kind=\"typedef\">\n- <name>gmx_many_fft_t</name>\n- </member>\n- <member refid=\"fft_8cpp_1adce6d0b24710ceec9dad481b5210ebd8\" kind=\"function\">\n- <name>gmx_fft_init_many_1d</name>\n- </member>\n- <member refid=\"fft_8cpp_1adfd5fc4c5d44560a6fd3c07ce78bce6e\" kind=\"function\">\n- <name>gmx_fft_init_many_1d_real</name>\n- </member>\n- <member refid=\"fft_8cpp_1af722773aa9ec88a4984aed9d4c1820f5\" kind=\"function\">\n- <name>gmx_fft_many_1d</name>\n- </member>\n- <member refid=\"fft_8cpp_1ae96f00b2f99bc877a359185332216d8c\" kind=\"function\">\n- <name>gmx_fft_many_1d_real</name>\n- </member>\n- <member refid=\"fft_8cpp_1ade0d0b112bcb9ba359e5fc35944b5693\" kind=\"function\">\n- <name>gmx_many_fft_destroy</name>\n- </member>\n- <member refid=\"fft_8cpp_1a05cf1a5a8427f30bbbc35ccbf89128d7\" kind=\"function\">\n- <name>gmx_fft_transpose_2d</name>\n- </member>\n- </compound>\n- <compound refid=\"tests_2fft_8cpp\" kind=\"file\">\n- <name>fft.cpp</name>\n- </compound>\n <compound refid=\"fft__mpi_8cpp\" kind=\"file\">\n <name>fft_mpi.cpp</name>\n </compound>\n <compound refid=\"checkpoint_8h\" kind=\"file\">\n <name>checkpoint.h</name>\n <member refid=\"checkpoint_8h_1a825dd15142a6e46b9dec5e2710bf3572\" kind=\"define\">\n <name>GMX_IGNORE_FSYNC_FAILURE_ENV</name>\n@@ -81704,14 +81668,53 @@\n <member refid=\"checkpoint_8h_1aab48cf6bc13c7b1b57c5792d39ce78d2\" kind=\"function\">\n <name>read_checkpoint_part_and_step</name>\n </member>\n <member refid=\"checkpoint_8h_1a06c41f89c137b533bf730a92a01ed125\" kind=\"function\">\n <name>read_checkpoint_simulation_part_and_filenames</name>\n </member>\n </compound>\n+ <compound refid=\"confio_8cpp\" kind=\"file\">\n+ <name>confio.cpp</name>\n+ <member refid=\"confio_8cpp_1aac476a3de50b9646f7fe62c6cf7ed96d\" kind=\"function\">\n+ <name>write_sto_conf_indexed</name>\n+ </member>\n+ <member refid=\"confio_8cpp_1a7af5536c7d5fc8a831b919afc2d064e7\" kind=\"function\">\n+ <name>write_sto_conf</name>\n+ </member>\n+ <member refid=\"confio_8cpp_1a920a16d74835775b1800e2c2a9458b57\" kind=\"function\">\n+ <name>write_sto_conf_mtop</name>\n+ </member>\n+ <member refid=\"confio_8cpp_1a062e8b9f2f49593f9a84547636b473ce\" kind=\"function\">\n+ <name>get_stx_coordnum</name>\n+ </member>\n+ <member refid=\"confio_8cpp_1ac3885c367eaa210c468927343b83a659\" kind=\"function\">\n+ <name>makeChainIdentifiersAfterTprReading</name>\n+ </member>\n+ <member refid=\"confio_8cpp_1a522d75de1dd7057b02cdaf9f32901d8e\" kind=\"function\">\n+ <name>tpx_make_chain_identifiers</name>\n+ </member>\n+ <member refid=\"confio_8cpp_1a19c9a7ae4915e93fc391349ba718ac8d\" kind=\"function\">\n+ <name>read_stx_conf</name>\n+ </member>\n+ <member refid=\"confio_8cpp_1aa2155fe95dbdab17fa12fbcb3c89112b\" kind=\"function\">\n+ <name>readConfAndAtoms</name>\n+ </member>\n+ <member refid=\"confio_8cpp_1a12484b0af15d7473585bd8da8bb0ebe6\" kind=\"function\">\n+ <name>readConfAndTopology</name>\n+ </member>\n+ <member refid=\"confio_8cpp_1a2d41e7216b997216fd5f763e6a340f53\" kind=\"function\">\n+ <name>read_tps_conf</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"tests_2confio_8cpp\" kind=\"file\">\n+ <name>confio.cpp</name>\n+ <member refid=\"tests_2confio_8cpp_1ae9ec9498ed69d6298c4cec343dbf6eea\" kind=\"function\">\n+ <name>PrintTo</name>\n+ </member>\n+ </compound>\n <compound refid=\"enxio_8cpp\" kind=\"file\">\n <name>enxio.cpp</name>\n <member refid=\"enxio_8cpp_1a953aab07c9b7099add0ae48e9dfbd146\" kind=\"variable\">\n <name>enx_version</name>\n </member>\n <member refid=\"enxio_8cpp_1ae1b62d388e3fae49802ef738c38ddfb8\" kind=\"variable\">\n <name>enx_block_id_name</name>\n@@ -81944,14 +81947,119 @@\n <member refid=\"espio_8h_1aabc6904f46d247fb258a1f3d4c83ed99\" kind=\"function\">\n <name>get_espresso_coordnum</name>\n </member>\n <member refid=\"espio_8h_1a2fc75f4a89a934233547bff8ca61e8f6\" kind=\"function\">\n <name>write_espresso_conf_indexed</name>\n </member>\n </compound>\n+ <compound refid=\"filetypes_8cpp\" kind=\"file\">\n+ <name>filetypes.cpp</name>\n+ <member refid=\"filetypes_8cpp_1afbb414d166f3653d7620ec910d2958f7\" kind=\"define\">\n+ <name>NTRXS</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1a6c57542a0625815800bd3dec773feb02\" kind=\"define\">\n+ <name>NTRCOMPRESSED</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1aba629da339c3d249bddada196008b7c2\" kind=\"define\">\n+ <name>NTROS</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1ad32c39affa8874eeee37354ac661db24\" kind=\"define\">\n+ <name>NTRNS</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1a2ff1fb016472ba4e4b6aa039f2c36ef4\" kind=\"define\">\n+ <name>NSTOS</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1ab4638e49e7e4beeda34180aa97cf6548\" kind=\"define\">\n+ <name>NSTXS</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1a9508c95605e576555eb565a42e52a3e8\" kind=\"define\">\n+ <name>NTPSS</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1ac36f475ca5b446f4fde4c9b90bec77c8\" kind=\"enum\">\n+ <name/>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1ac36f475ca5b446f4fde4c9b90bec77c8ab63c68b05dae41e3c49ce12334b65066\" kind=\"enumvalue\">\n+ <name>eftASC</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1ac36f475ca5b446f4fde4c9b90bec77c8af20355c6709bbaea25b7b37d2c2b8ca5\" kind=\"enumvalue\">\n+ <name>eftXDR</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1ac36f475ca5b446f4fde4c9b90bec77c8ab5d3472c748f6320e48e549ed589b571\" kind=\"enumvalue\">\n+ <name>eftTNG</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1ac36f475ca5b446f4fde4c9b90bec77c8a2550d4448e922db35680cd1f476874ae\" kind=\"enumvalue\">\n+ <name>eftGEN</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1ac36f475ca5b446f4fde4c9b90bec77c8ab97957f0462d3a5fe856439f57f2c571\" kind=\"enumvalue\">\n+ <name>eftNR</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1a2a52f2af40ecdf7b8648de6c4740f04f\" kind=\"variable\">\n+ <name>trxs</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1a7b382e57fe6b359fe45cb2d5b7761250\" kind=\"variable\">\n+ <name>trcompressed</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1a791531454b36a7f3efe6abc99b715011\" kind=\"variable\">\n+ <name>tros</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1a564fe263c23d7680cfee6c3f8e9e74ca\" kind=\"variable\">\n+ <name>trns</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1aca647e15b93af2746160bd77bb079596\" kind=\"variable\">\n+ <name>stos</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1a364c96e941eaddcffd2308599dd37b97\" kind=\"variable\">\n+ <name>stxs</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1a2b0b5db20dba96210c91881378d3c194\" kind=\"variable\">\n+ <name>tpss</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1ac0d0bba808fe0b773bad5fa2bdb8b9b9\" kind=\"variable\">\n+ <name>deffile</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1a7c65ef70aea2a8ea3b16ee7ab2ffaadf\" kind=\"function\">\n+ <name>ftp2ext</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1aa76abe17454b3dc3cf405d97c62842a1\" kind=\"function\">\n+ <name>ftp2ext_generic</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1ae280866a8aaa7877e259d28b9ab65a62\" kind=\"function\">\n+ <name>ftp2ext_with_dot</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1a51e04671b2683666a2cde7cab96ecb98\" kind=\"function\">\n+ <name>ftp2generic_count</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1a7de4c622c7b653b2cb36ef695fb8596d\" kind=\"function\">\n+ <name>ftp2generic_list</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1afc1df62e08bb441b41d75666862237d5\" kind=\"function\">\n+ <name>ftp2desc</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1ab0c2fd894a2c121fe5e811d570a6cdb6\" kind=\"function\">\n+ <name>ftp_is_text</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1ae2c7dfd387ec8ce92ef847b38d7ca68b\" kind=\"function\">\n+ <name>ftp_is_xdr</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1a262f28a4ea343467e42aef7d0d0d7614\" kind=\"function\">\n+ <name>ftp2defnm</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1ae166c5c5872853b726ee1eb8e1f7511d\" kind=\"function\">\n+ <name>ftp2defopt</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1ac102b21b9606aa82b2a0fd78f6a79aa4\" kind=\"function\">\n+ <name>fn2ftp</name>\n+ </member>\n+ <member refid=\"filetypes_8cpp_1adb20ab3cec07ad77d55f036eb451af0c\" kind=\"function\">\n+ <name>fn2ftp</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"tests_2filetypes_8cpp\" kind=\"file\">\n+ <name>filetypes.cpp</name>\n+ </compound>\n <compound refid=\"g96io_8cpp\" kind=\"file\">\n <name>g96io.cpp</name>\n <member refid=\"g96io_8cpp_1a46b0c9f79d0d7e018c29f0efa7b51f03\" kind=\"define\">\n <name>CHAR_SHIFT</name>\n </member>\n <member refid=\"g96io_8cpp_1a2b2a00fbb66a4156d51e53f97bb0155e\" kind=\"function\">\n <name>read_g96_pos</name>\n@@ -82553,14 +82661,20 @@\n <member refid=\"groio_8h_1a72b07505336347737019c8d3f3bf41ed\" kind=\"function\">\n <name>write_hconf_p</name>\n </member>\n <member refid=\"groio_8h_1a83e84cdf0782bb0556456579b49a2795\" kind=\"function\">\n <name>write_conf_p</name>\n </member>\n </compound>\n+ <compound refid=\"h5md_8cpp\" kind=\"file\">\n+ <name>h5md.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2h5md_8cpp\" kind=\"file\">\n+ <name>h5md.cpp</name>\n+ </compound>\n <compound refid=\"h5md_8h\" kind=\"file\">\n <name>h5md.h</name>\n </compound>\n <compound refid=\"h5md__guard_8cpp\" kind=\"file\">\n <name>h5md_guard.cpp</name>\n </compound>\n <compound refid=\"h5md__guard_8h\" kind=\"file\">\n@@ -82649,14 +82763,122 @@\n <member refid=\"libxdrf_8cpp_1a03f66c42bf5da5b05abf6c042f9296cf\" kind=\"function\">\n <name>xdr_xtc_get_last_frame_time</name>\n </member>\n <member refid=\"libxdrf_8cpp_1af7efed4286f1cafc2b34f24368072dc5\" kind=\"function\">\n <name>xdr_xtc_get_last_frame_number</name>\n </member>\n </compound>\n+ <compound refid=\"matio_8cpp\" kind=\"file\">\n+ <name>matio.cpp</name>\n+ <member refid=\"matio_8cpp_1a0308482d69a4ee8eb07c20880792a361\" kind=\"define\">\n+ <name>NMAP</name>\n+ </member>\n+ <member refid=\"matio_8cpp_1a1e605e8e63f4d3c63bca9dcced15e1d5\" kind=\"variable\">\n+ <name>mapper</name>\n+ </member>\n+ <member refid=\"matio_8cpp_1af441287d67d39ef515faf2daa7642389\" kind=\"function\">\n+ <name>mk_matrix</name>\n+ </member>\n+ <member refid=\"matio_8cpp_1a2145005d94ed36098cdaa0beddd7766c\" kind=\"function\">\n+ <name>done_matrix</name>\n+ </member>\n+ <member refid=\"matio_8cpp_1a1e0dfea2f27cd79207235d925e82dfde\" kind=\"function\">\n+ <name>searchcmap</name>\n+ </member>\n+ <member refid=\"matio_8cpp_1ad89ef9cb4e7dd0288bcb5b8e519e5fe2\" kind=\"function\">\n+ <name>getcmap</name>\n+ </member>\n+ <member refid=\"matio_8cpp_1a09ed82e441a57615c0c9cf0e0324d8f2\" kind=\"function\">\n+ <name>readcmap</name>\n+ </member>\n+ <member refid=\"matio_8cpp_1aee438e4253adcb4cafa2be0237600195\" kind=\"function\">\n+ <name>printcmap</name>\n+ </member>\n+ <member refid=\"matio_8cpp_1a60cb07b2145a9c971a9cb9edd5672855\" kind=\"function\">\n+ <name>writecmap</name>\n+ </member>\n+ <member refid=\"matio_8cpp_1a3baadbb25ce7efbb67f7a536988ec7d2\" kind=\"function\">\n+ <name>fgetline</name>\n+ </member>\n+ <member refid=\"matio_8cpp_1a0a9db3e1ae390a48cc49217b8b568bfe\" kind=\"function\">\n+ <name>skipstr</name>\n+ 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kind=\"function\">\n+ <name>write_xpm_map3</name>\n+ </member>\n+ <member refid=\"matio_8cpp_1a64c6e1b8341da28e072463a2495b092d\" kind=\"function\">\n+ <name>pr_simple_cmap</name>\n+ </member>\n+ <member refid=\"matio_8cpp_1a712f2d2c6daac29180d7657a14d82233\" kind=\"function\">\n+ <name>pr_discrete_cmap</name>\n+ </member>\n+ <member refid=\"matio_8cpp_1a1504735a6f15365c5dc9357af9b05a90\" kind=\"function\">\n+ <name>write_xpm_map_split</name>\n+ </member>\n+ <member refid=\"matio_8cpp_1a5db5737111586ff5cd5511c1c92aecc5\" kind=\"function\">\n+ <name>write_xpm_map</name>\n+ </member>\n+ <member refid=\"matio_8cpp_1a09c335879e3ab4ffcc34d88f285748a9\" kind=\"function\">\n+ <name>writeXpmAxis</name>\n+ </member>\n+ <member refid=\"matio_8cpp_1a8ccf4c946436f39f3fab15766e681f42\" kind=\"function\">\n+ <name>write_xpm_data</name>\n+ </member>\n+ <member refid=\"matio_8cpp_1a44be6116e4b0b857fc433adbe8ebe03e\" kind=\"function\">\n+ <name>write_xpm_data3</name>\n+ </member>\n+ <member refid=\"matio_8cpp_1ae23514a15ae0cffd9780b96541cb5b04\" kind=\"function\">\n+ <name>write_xpm_data_split</name>\n+ </member>\n+ <member refid=\"matio_8cpp_1a1091d9715c36182a853ca034eb34c801\" kind=\"function\">\n+ <name>write_xpm_m</name>\n+ </member>\n+ <member refid=\"matio_8cpp_1ab1cc4b70bfef6bf4f38b24f9c20666a2\" kind=\"function\">\n+ <name>write_xpm3</name>\n+ </member>\n+ <member refid=\"matio_8cpp_1ae5ce3e56169e8ee128e5cc11fe2d8a89\" kind=\"function\">\n+ <name>write_xpm3</name>\n+ </member>\n+ <member refid=\"matio_8cpp_1ae5f41f49a9c105dfe0bc1967916f9691\" kind=\"function\">\n+ <name>write_xpm_split</name>\n+ </member>\n+ <member refid=\"matio_8cpp_1a17397278d7afc85fc875aeb6b45c285c\" kind=\"function\">\n+ <name>write_xpm_split</name>\n+ </member>\n+ <member refid=\"matio_8cpp_1a412b104ebc6167f489ce1939a7393934\" kind=\"function\">\n+ <name>write_xpm</name>\n+ </member>\n+ <member refid=\"matio_8cpp_1a05bdb8be8ed36d46f1cb82722490da71\" kind=\"function\">\n+ <name>write_xpm</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"tests_2matio_8cpp\" kind=\"file\">\n+ <name>matio.cpp</name>\n+ </compound>\n <compound refid=\"matio_8h\" kind=\"file\">\n <name>matio.h</name>\n <member refid=\"matio_8h_1a24594a24b23a8ea2742ccb1e693dddf3\" kind=\"define\">\n <name>MAT_SPATIAL_X</name>\n </member>\n <member refid=\"matio_8h_1af4c5cfad61fbd418d7d4516b032c9232\" kind=\"define\">\n <name>MAT_SPATIAL_Y</name>\n@@ -82976,38 +83198,26 @@\n <member refid=\"md5_8h_1aef110c087a4e55838af70fb379d3f7c1\" kind=\"function\">\n <name>gmx_md5_append</name>\n </member>\n <member refid=\"md5_8h_1a21c99362bb92e38fe3703724a1581ff3\" kind=\"function\">\n <name>gmx_md5_finish</name>\n </member>\n </compound>\n- <compound refid=\"mrcdensitymap_8cpp\" kind=\"file\">\n- <name>mrcdensitymap.cpp</name>\n- </compound>\n- <compound refid=\"tests_2mrcdensitymap_8cpp\" kind=\"file\">\n- <name>mrcdensitymap.cpp</name>\n- </compound>\n <compound refid=\"mrcdensitymap_8h\" kind=\"file\">\n <name>mrcdensitymap.h</name>\n </compound>\n <compound refid=\"mrcdensitymapheader_8cpp\" kind=\"file\">\n <name>mrcdensitymapheader.cpp</name>\n </compound>\n <compound refid=\"tests_2mrcdensitymapheader_8cpp\" kind=\"file\">\n <name>mrcdensitymapheader.cpp</name>\n </compound>\n <compound refid=\"mrcdensitymapheader_8h\" kind=\"file\">\n <name>mrcdensitymapheader.h</name>\n </compound>\n- <compound refid=\"mrcserializer_8cpp\" kind=\"file\">\n- <name>mrcserializer.cpp</name>\n- </compound>\n- <compound refid=\"tests_2mrcserializer_8cpp\" kind=\"file\">\n- <name>mrcserializer.cpp</name>\n- </compound>\n <compound refid=\"mrcserializer_8h\" kind=\"file\">\n <name>mrcserializer.h</name>\n </compound>\n <compound refid=\"mtxio_8cpp\" kind=\"file\">\n <name>mtxio.cpp</name>\n <member refid=\"mtxio_8cpp_1a18f0084becc1437a3c8cc0d011b7fd43\" kind=\"define\">\n <name>GMX_MTXIO_MAGIC_NUMBER</name>\n@@ -83168,89 +83378,14 @@\n <member 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kind=\"enumvalue\">\n- <name>NumGroups</name>\n- </member>\n- <member refid=\"gromacs_2fileio_2checkpoint_8cpp_1a5f0a22d386757e80e4d8adf81d45d9f9a361cf085872b2d839b04683f5b48040c\" kind=\"enumvalue\">\n- <name>NumValuesInXSum</name>\n- </member>\n- <member refid=\"gromacs_2fileio_2checkpoint_8cpp_1a5f0a22d386757e80e4d8adf81d45d9f9ad75f04259c4d1be3b847f7216954be74\" kind=\"enumvalue\">\n- <name>NumValuesInFSum</name>\n- </member>\n- <member refid=\"gromacs_2fileio_2checkpoint_8cpp_1a5f0a22d386757e80e4d8adf81d45d9f9ae93f994f01c537c4e2f7d8528c3eb5e9\" kind=\"enumvalue\">\n- <name>Count</name>\n- </member>\n- <member refid=\"gromacs_2fileio_2checkpoint_8cpp_1a04a5d236a5670b20d4e93136cabea380\" kind=\"enum\">\n- <name>StatePullCoordEntry</name>\n- </member>\n- <member refid=\"gromacs_2fileio_2checkpoint_8cpp_1a04a5d236a5670b20d4e93136cabea380a6001188545e555270c99898f1f4023d0\" kind=\"enumvalue\">\n- <name>ValueReferenceSum</name>\n- </member>\n- <member refid=\"gromacs_2fileio_2checkpoint_8cpp_1a04a5d236a5670b20d4e93136cabea380a9263e3fd4dd05c409ed56e91599e204a\" kind=\"enumvalue\">\n- <name>ValueSum</name>\n- </member>\n- <member refid=\"gromacs_2fileio_2checkpoint_8cpp_1a04a5d236a5670b20d4e93136cabea380a23f12458265ff66f2312770f08eb921b\" kind=\"enumvalue\">\n- <name>DR01Sum</name>\n- </member>\n- <member refid=\"gromacs_2fileio_2checkpoint_8cpp_1a04a5d236a5670b20d4e93136cabea380a69417ff9e98105fa4b045a54806a75db\" kind=\"enumvalue\">\n- <name>DR23Sum</name>\n- </member>\n- <member refid=\"gromacs_2fileio_2checkpoint_8cpp_1a04a5d236a5670b20d4e93136cabea380a127e209e5ebb3e581b11bf7bfeb4fb69\" kind=\"enumvalue\">\n- <name>DR45Sum</name>\n- </member>\n- <member refid=\"gromacs_2fileio_2checkpoint_8cpp_1a04a5d236a5670b20d4e93136cabea380a1c085d7eb1f39e1df72057b1c118d46f\" kind=\"enumvalue\">\n- <name>FScalarSum</name>\n- </member>\n- <member 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<name>tng_trajectory_t</name>\n@@ -84140,44 +83666,14 @@\n <member refid=\"tngio_8cpp_1ae0c553af8b51563895d31e96fcba20ae\" kind=\"function\">\n <name>gmx_tng_get_box_output_interval</name>\n </member>\n <member refid=\"tngio_8cpp_1a17b4e68ebc8aef0d0a773ba09f3cc433\" kind=\"function\">\n <name>gmx_tng_get_lambda_output_interval</name>\n </member>\n </compound>\n- <compound refid=\"xvgio_8cpp\" kind=\"file\">\n- <name>xvgio.cpp</name>\n- </compound>\n- <compound refid=\"timecontrol_8h\" kind=\"file\">\n- <name>timecontrol.h</name>\n- <member refid=\"timecontrol_8h_1ace22dca5f1716b5f2ff36e64ed58c2b2\" kind=\"enum\">\n- <name>TimeControl</name>\n- </member>\n- <member refid=\"timecontrol_8h_1ace22dca5f1716b5f2ff36e64ed58c2b2a1a06729125544cab7cee73195fc044f0\" kind=\"enumvalue\">\n- <name>Begin</name>\n- </member>\n- <member refid=\"timecontrol_8h_1ace22dca5f1716b5f2ff36e64ed58c2b2a87557f11575c0ad78e4e28abedc13b6e\" kind=\"enumvalue\">\n- <name>End</name>\n- </member>\n- <member refid=\"timecontrol_8h_1ace22dca5f1716b5f2ff36e64ed58c2b2adb1f4ab5845def61a83d5df13e0c2397\" kind=\"enumvalue\">\n- <name>Delta</name>\n- </member>\n- <member refid=\"timecontrol_8h_1ace22dca5f1716b5f2ff36e64ed58c2b2ae93f994f01c537c4e2f7d8528c3eb5e9\" kind=\"enumvalue\">\n- <name>Count</name>\n- </member>\n- <member refid=\"timecontrol_8h_1a367f6ebee9e057f5f1ed5c5a14597b3a\" kind=\"function\">\n- <name>timeValue</name>\n- </member>\n- <member refid=\"timecontrol_8h_1a0cb8ede6b554538731124f8a1113b6b0\" kind=\"function\">\n- <name>setTimeValue</name>\n- </member>\n- <member refid=\"timecontrol_8h_1a568ef2f06c5d9a73cbcc965c29cb32ab\" kind=\"function\">\n- <name>unsetTimeValue</name>\n- </member>\n- </compound>\n <compound refid=\"tngio_8h\" kind=\"file\">\n <name>tngio.h</name>\n <member refid=\"tngio_8h_1aa8040284047b241227c9b700618bd9a7\" kind=\"typedef\">\n <name>gmx_tng_trajectory_t</name>\n </member>\n <member refid=\"tngio_8h_1ac77421ecbf005561a688b3a693dc26cc\" kind=\"function\">\n <name>gmx_tng_open</name>\n@@ -87557,47 +87053,14 @@\n <member refid=\"gmx__mdmat_8cpp_1aa58ab56e900d80063580282dd2acb397\" kind=\"function\">\n <name>tot_nmat</name>\n </member>\n <member refid=\"gmx__mdmat_8cpp_1a277b7f873129192b1f336a03676a3003\" kind=\"function\">\n <name>gmx_mdmat</name>\n </member>\n </compound>\n- <compound refid=\"gmx__mindist_8cpp\" kind=\"file\">\n- <name>gmx_mindist.cpp</name>\n- <member refid=\"gmx__mindist_8cpp_1a5b67f7ed161ffa5ebb100aab07a34f38\" kind=\"define\">\n- <name>NSHIFT_MAX</name>\n- </member>\n- <member refid=\"gmx__mindist_8cpp_1a8485f4e81de2537e6a0935626167a775\" kind=\"define\">\n- <name>NFILE</name>\n- </member>\n- <member refid=\"gmx__mindist_8cpp_1ad93d0dc70833e4cf04688539b43cae52\" kind=\"function\">\n- <name>periodic_dist</name>\n- </member>\n- <member refid=\"gmx__mindist_8cpp_1a80c8dc6e92df54173554e94df51b53ce\" kind=\"function\">\n- <name>periodic_mindist_plot</name>\n- </member>\n- <member refid=\"gmx__mindist_8cpp_1a1945c8b789d019f62e778f55cededccf\" kind=\"function\">\n- <name>calc_dist</name>\n- </member>\n- <member refid=\"gmx__mindist_8cpp_1a3d6c0a6b1127bd0db2ec73634767d4c4\" kind=\"function\">\n- <name>dist_plot</name>\n- </member>\n- <member refid=\"gmx__mindist_8cpp_1a1f7a5c0800d211566b73b300e144034a\" kind=\"function\">\n- <name>find_residues</name>\n- </member>\n- <member refid=\"gmx__mindist_8cpp_1aa995b842a3a4e7136f84f8e5718cd747\" kind=\"function\">\n- <name>dump_res</name>\n- </member>\n- <member refid=\"gmx__mindist_8cpp_1a4ad38f7ef71d141f6e8387bd92c5d186\" kind=\"function\">\n- <name>gmx_mindist</name>\n- </member>\n- </compound>\n- <compound refid=\"tests_2gmx__mindist_8cpp\" kind=\"file\">\n- <name>gmx_mindist.cpp</name>\n- </compound>\n <compound refid=\"gmx__nmeig_8cpp\" kind=\"file\">\n <name>gmx_nmeig.cpp</name>\n <member refid=\"gmx__nmeig_8cpp_1a8485f4e81de2537e6a0935626167a775\" kind=\"define\">\n <name>NFILE</name>\n </member>\n <member refid=\"gmx__nmeig_8cpp_1a584ce3a456b9ac1a026a60b611d410ec\" kind=\"function\">\n <name>cv_corr</name>\n@@ -89159,14 +88622,47 @@\n <member refid=\"gmx__chi_8cpp_1ad7fe7319f03eb4bb0dcbc068ed192ba3\" kind=\"function\">\n <name>gmx_chi</name>\n </member>\n </compound>\n <compound refid=\"tests_2gmx__chi_8cpp\" kind=\"file\">\n <name>gmx_chi.cpp</name>\n </compound>\n+ <compound refid=\"gmx__mindist_8cpp\" kind=\"file\">\n+ <name>gmx_mindist.cpp</name>\n+ <member refid=\"gmx__mindist_8cpp_1a5b67f7ed161ffa5ebb100aab07a34f38\" kind=\"define\">\n+ <name>NSHIFT_MAX</name>\n+ </member>\n+ <member refid=\"gmx__mindist_8cpp_1a8485f4e81de2537e6a0935626167a775\" kind=\"define\">\n+ <name>NFILE</name>\n+ </member>\n+ <member refid=\"gmx__mindist_8cpp_1ad93d0dc70833e4cf04688539b43cae52\" kind=\"function\">\n+ <name>periodic_dist</name>\n+ </member>\n+ <member refid=\"gmx__mindist_8cpp_1a80c8dc6e92df54173554e94df51b53ce\" kind=\"function\">\n+ <name>periodic_mindist_plot</name>\n+ </member>\n+ <member refid=\"gmx__mindist_8cpp_1a1945c8b789d019f62e778f55cededccf\" kind=\"function\">\n+ <name>calc_dist</name>\n+ </member>\n+ <member refid=\"gmx__mindist_8cpp_1a3d6c0a6b1127bd0db2ec73634767d4c4\" kind=\"function\">\n+ <name>dist_plot</name>\n+ </member>\n+ <member refid=\"gmx__mindist_8cpp_1a1f7a5c0800d211566b73b300e144034a\" kind=\"function\">\n+ <name>find_residues</name>\n+ </member>\n+ <member refid=\"gmx__mindist_8cpp_1aa995b842a3a4e7136f84f8e5718cd747\" kind=\"function\">\n+ <name>dump_res</name>\n+ </member>\n+ <member refid=\"gmx__mindist_8cpp_1a4ad38f7ef71d141f6e8387bd92c5d186\" kind=\"function\">\n+ <name>gmx_mindist</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"tests_2gmx__mindist_8cpp\" kind=\"file\">\n+ <name>gmx_mindist.cpp</name>\n+ </compound>\n <compound refid=\"thermochemistry_8cpp\" kind=\"file\">\n <name>thermochemistry.cpp</name>\n <member refid=\"thermochemistry_8cpp_1afc7d98bd66f32ce4d86bd4036f675ae3\" kind=\"function\">\n <name>eigenvalueToFrequency</name>\n </member>\n <member refid=\"thermochemistry_8cpp_1a094b8991b247289b362ebac6cedd4d95\" kind=\"function\">\n <name>calcZeroPointEnergy</name>\n@@ -89300,53 +88796,14 @@\n <member refid=\"network_8h_1a56f020290f96e39362aed68b62efa7c4\" kind=\"function\">\n <name>opt2fn_main</name>\n </member>\n <member refid=\"network_8h_1a5cb9535957d30ddd7afe311db43e30e2\" kind=\"function\">\n <name>gmx_fatal_collective</name>\n </member>\n </compound>\n- <compound refid=\"nb__free__energy_8h\" kind=\"file\">\n- <name>nb_free_energy.h</name>\n- <member refid=\"nb__free__energy_8h_1a5fb4808bddfe38d0c4c63e9ec0f3721b\" kind=\"function\">\n- <name>gmx_nb_free_energy_kernel</name>\n- </member>\n- </compound>\n- <compound refid=\"nb__softcore_8h\" kind=\"file\">\n- <name>nb_softcore.h</name>\n- <member refid=\"nb__softcore_8h_1aba1769ae446f1957210198f55a406ace\" kind=\"function\">\n- <name>quadraticApproximationCoulomb</name>\n- </member>\n- <member refid=\"nb__softcore_8h_1a6a8eefecccf2a4323b80520490649b7c\" kind=\"function\">\n- <name>reactionFieldQuadraticPotential</name>\n- </member>\n- <member refid=\"nb__softcore_8h_1a519184367f6cab91f5449ff38f7ca1d0\" kind=\"function\">\n- <name>ewaldQuadraticPotential</name>\n- </member>\n- <member refid=\"nb__softcore_8h_1a9b3ad2679a873035b1c5cb3dd96a93f2\" kind=\"function\">\n- <name>lennardJonesQuadraticPotential</name>\n- </member>\n- </compound>\n- <compound refid=\"nonbonded_8h\" kind=\"file\">\n- <name>nonbonded.h</name>\n- <member refid=\"nonbonded_8h_1a379121a934185071f7b2fa972a37ad56\" kind=\"define\">\n- <name>GMX_NONBONDED_DO_FORCE</name>\n- </member>\n- <member refid=\"nonbonded_8h_1a5e1835bca70136c081754020626b1c10\" kind=\"define\">\n- <name>GMX_NONBONDED_DO_SHIFTFORCE</name>\n- </member>\n- <member refid=\"nonbonded_8h_1af539f5e81142a5b0413e29b77a648e3b\" kind=\"define\">\n- <name>GMX_NONBONDED_DO_FOREIGNLAMBDA</name>\n- </member>\n- <member refid=\"nonbonded_8h_1aac85209a6ce4f04df1cf4b7f5f839ee7\" kind=\"define\">\n- <name>GMX_NONBONDED_DO_POTENTIAL</name>\n- </member>\n- <member refid=\"nonbonded_8h_1a2efab91d615a95f82d5fa646f52c8a7a\" kind=\"define\">\n- <name>GMX_NONBONDED_DO_SR</name>\n- </member>\n- </compound>\n <compound refid=\"nb__free__energy_8cpp\" kind=\"file\">\n <name>nb_free_energy.cpp</name>\n <member refid=\"nb__free__energy_8cpp_1a6e61a5812c9a549418a1710251f467b7\" kind=\"define\">\n <name>STATE_A</name>\n </member>\n <member refid=\"nb__free__energy_8cpp_1a43e0f8bc290fc15f4e8e92709bf1a411\" kind=\"define\">\n <name>STATE_B</name>\n@@ -89456,14 +88913,53 @@\n <member refid=\"nb__free__energy_8cpp_1afbe2bbaa540cae0fa5cd5a8a11f5d581\" kind=\"function\">\n <name>gmx_nb_free_energy_kernel</name>\n </member>\n </compound>\n <compound refid=\"tests_2nb__free__energy_8cpp\" kind=\"file\">\n <name>nb_free_energy.cpp</name>\n </compound>\n+ <compound refid=\"nb__free__energy_8h\" kind=\"file\">\n+ <name>nb_free_energy.h</name>\n+ <member refid=\"nb__free__energy_8h_1a5fb4808bddfe38d0c4c63e9ec0f3721b\" kind=\"function\">\n+ <name>gmx_nb_free_energy_kernel</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"nb__softcore_8h\" kind=\"file\">\n+ <name>nb_softcore.h</name>\n+ <member refid=\"nb__softcore_8h_1aba1769ae446f1957210198f55a406ace\" kind=\"function\">\n+ <name>quadraticApproximationCoulomb</name>\n+ </member>\n+ <member refid=\"nb__softcore_8h_1a6a8eefecccf2a4323b80520490649b7c\" kind=\"function\">\n+ <name>reactionFieldQuadraticPotential</name>\n+ </member>\n+ <member refid=\"nb__softcore_8h_1a519184367f6cab91f5449ff38f7ca1d0\" kind=\"function\">\n+ <name>ewaldQuadraticPotential</name>\n+ </member>\n+ <member refid=\"nb__softcore_8h_1a9b3ad2679a873035b1c5cb3dd96a93f2\" kind=\"function\">\n+ <name>lennardJonesQuadraticPotential</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"nonbonded_8h\" kind=\"file\">\n+ <name>nonbonded.h</name>\n+ <member refid=\"nonbonded_8h_1a379121a934185071f7b2fa972a37ad56\" kind=\"define\">\n+ <name>GMX_NONBONDED_DO_FORCE</name>\n+ </member>\n+ <member refid=\"nonbonded_8h_1a5e1835bca70136c081754020626b1c10\" kind=\"define\">\n+ <name>GMX_NONBONDED_DO_SHIFTFORCE</name>\n+ </member>\n+ <member refid=\"nonbonded_8h_1af539f5e81142a5b0413e29b77a648e3b\" kind=\"define\">\n+ <name>GMX_NONBONDED_DO_FOREIGNLAMBDA</name>\n+ </member>\n+ <member refid=\"nonbonded_8h_1aac85209a6ce4f04df1cf4b7f5f839ee7\" kind=\"define\">\n+ <name>GMX_NONBONDED_DO_POTENTIAL</name>\n+ </member>\n+ <member refid=\"nonbonded_8h_1a2efab91d615a95f82d5fa646f52c8a7a\" kind=\"define\">\n+ <name>GMX_NONBONDED_DO_SR</name>\n+ </member>\n+ </compound>\n <compound refid=\"nrnb_8cpp\" kind=\"file\">\n <name>nrnb.cpp</name>\n <member refid=\"nrnb_8cpp_1af3f4635201e0ac9a9d035a9b7b7ecdcd\" kind=\"variable\">\n <name>nbdata</name>\n </member>\n <member refid=\"nrnb_8cpp_1aa07e25d4288e5c93712c65b183a4645a\" kind=\"function\">\n <name>pr_two</name>\n@@ -90005,71 +89501,53 @@\n </compound>\n <compound refid=\"calch_8h\" kind=\"file\">\n <name>calch.h</name>\n <member refid=\"calch_8h_1af7da6aba1d3f97934ed464fbfa85cca0\" kind=\"function\">\n <name>calc_h_pos</name>\n </member>\n </compound>\n- <compound refid=\"convparm_8h\" kind=\"file\">\n- <name>convparm.h</name>\n- <member refid=\"convparm_8h_1a62d8f954c2371f347079206d96cacb71\" kind=\"function\">\n- <name>shouldConvertInteractionType</name>\n- </member>\n- <member refid=\"convparm_8h_1a1a90011de74cbb27d06ad8843b6a2c39\" kind=\"function\">\n- <name>convertInteractionsOfType</name>\n- </member>\n- </compound>\n- <compound refid=\"editconf_8cpp\" kind=\"file\">\n- <name>editconf.cpp</name>\n- <member refid=\"editconf_8cpp_1ab70d4725699c0935e4847676027e7820\" kind=\"define\">\n- <name>NPA</name>\n- </member>\n- <member refid=\"editconf_8cpp_1a8485f4e81de2537e6a0935626167a775\" kind=\"define\">\n- <name>NFILE</name>\n- </member>\n- <member 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refid=\"convparm_8cpp_1a8eba9d3de3d2622ea37512003116365e\" kind=\"function\">\n+ <name>assign_param</name>\n </member>\n- <member refid=\"editconf_8cpp_1aa5b16e34fd7692a4644510a0e008071e\" kind=\"function\">\n- <name>set_pdb_conf_bfac</name>\n+ <member refid=\"convparm_8cpp_1ab7ae27970184042a7b31d25cd5533521\" kind=\"function\">\n+ <name>enter_params</name>\n </member>\n- <member refid=\"editconf_8cpp_1afdba71eabcffba604feeaac044086614\" kind=\"function\">\n- <name>pdb_legend</name>\n+ <member refid=\"convparm_8cpp_1acbdf676dff3ade5d6a6fcb257faa662e\" kind=\"function\">\n+ <name>append_interaction</name>\n </member>\n- <member refid=\"editconf_8cpp_1a7bde7a0e244468e79890c2dea9699105\" kind=\"function\">\n- <name>visualize_images</name>\n+ <member refid=\"convparm_8cpp_1afbb0b58da4942bed21769448e560a441\" kind=\"function\">\n+ <name>enter_function</name>\n </member>\n- <member refid=\"editconf_8cpp_1ad7de6e9d8031e7a850de33e06750f993\" kind=\"function\">\n- <name>visualize_box</name>\n+ <member refid=\"convparm_8cpp_1a62d8f954c2371f347079206d96cacb71\" kind=\"function\">\n+ <name>shouldConvertInteractionType</name>\n </member>\n- <member refid=\"editconf_8cpp_1ae75d224efa73d7c06756d4e258b907f0\" kind=\"function\">\n- <name>calc_rotmatrix</name>\n+ <member refid=\"convparm_8cpp_1a1a90011de74cbb27d06ad8843b6a2c39\" kind=\"function\">\n+ <name>convertInteractionsOfType</name>\n </member>\n- <member refid=\"editconf_8cpp_1a0574a5727dc7f2a0c7f905c4281aa283\" kind=\"function\">\n- <name>renum_resnr</name>\n+ </compound>\n+ <compound refid=\"tests_2convparm_8cpp\" kind=\"file\">\n+ <name>convparm.cpp</name>\n+ </compound>\n+ <compound refid=\"convparm_8h\" kind=\"file\">\n+ <name>convparm.h</name>\n+ <member refid=\"convparm_8h_1a62d8f954c2371f347079206d96cacb71\" kind=\"function\">\n+ <name>shouldConvertInteractionType</name>\n </member>\n- <member refid=\"editconf_8cpp_1aac7d76da29a5aa9d25ad34662c59bcea\" kind=\"function\">\n- <name>gmx_editconf</name>\n+ <member refid=\"convparm_8h_1a1a90011de74cbb27d06ad8843b6a2c39\" kind=\"function\">\n+ <name>convertInteractionsOfType</name>\n </member>\n </compound>\n- <compound refid=\"tests_2editconf_8cpp\" kind=\"file\">\n- <name>editconf.cpp</name>\n- </compound>\n <compound refid=\"editconf_8h\" kind=\"file\">\n <name>editconf.h</name>\n <member refid=\"editconf_8h_1aac7d76da29a5aa9d25ad34662c59bcea\" kind=\"function\">\n <name>gmx_editconf</name>\n </member>\n </compound>\n <compound refid=\"fflibutil_8cpp\" kind=\"file\">\n@@ -90374,14 +89852,29 @@\n <member refid=\"gen__vsite_8h_1afeb485013b0b6c3d72ac81206619b3e6\" kind=\"function\">\n <name>do_vsites</name>\n </member>\n <member refid=\"gen__vsite_8h_1a3d5c9031fc9e1803f6459cbd57d52245\" kind=\"function\">\n <name>do_h_mass</name>\n </member>\n </compound>\n+ <compound refid=\"genconf_8cpp\" kind=\"file\">\n+ <name>genconf.cpp</name>\n+ <member refid=\"genconf_8cpp_1a8485f4e81de2537e6a0935626167a775\" kind=\"define\">\n+ <name>NFILE</name>\n+ </member>\n+ <member refid=\"genconf_8cpp_1a22f27a20d6a7f343aa7298a4883864ab\" kind=\"function\">\n+ <name>rand_rot</name>\n+ </member>\n+ <member refid=\"genconf_8cpp_1a1871b9d701e329734f0bb8b82b16ab09\" kind=\"function\">\n+ <name>gmx_genconf</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"tests_2genconf_8cpp\" kind=\"file\">\n+ <name>genconf.cpp</name>\n+ </compound>\n <compound refid=\"genconf_8h\" kind=\"file\">\n <name>genconf.h</name>\n <member refid=\"genconf_8h_1a1871b9d701e329734f0bb8b82b16ab09\" kind=\"function\">\n <name>gmx_genconf</name>\n </member>\n </compound>\n <compound refid=\"genhydro_8cpp\" kind=\"file\">\n@@ -90422,68 +89915,20 @@\n </compound>\n <compound refid=\"genhydro_8h\" kind=\"file\">\n <name>genhydro.h</name>\n <member refid=\"genhydro_8h_1a7cdba946c8b2e43fff174dfc3756f479\" kind=\"function\">\n <name>add_h</name>\n </member>\n </compound>\n- <compound refid=\"genion_8cpp\" kind=\"file\">\n- <name>genion.cpp</name>\n- <member refid=\"genion_8cpp_1a8485f4e81de2537e6a0935626167a775\" kind=\"define\">\n- <name>NFILE</name>\n- </member>\n- <member refid=\"genion_8cpp_1a34d5f00766619bdb7693dc6903c10a76\" kind=\"function\">\n- <name>groupsCloserThanCutoffWithPbc</name>\n- </member>\n- <member refid=\"genion_8cpp_1a9620908c96f01a54de6801be59e81960\" kind=\"function\">\n- <name>solventMoleculeIndices</name>\n- </member>\n- <member refid=\"genion_8cpp_1ad0e4fca72d0601f69f79b1950ce02008\" kind=\"function\">\n- <name>insert_ion</name>\n- </member>\n- <member refid=\"genion_8cpp_1a592b661f8e6a4fc3120cc7b459226a8f\" kind=\"function\">\n- <name>aname</name>\n- </member>\n- <member refid=\"genion_8cpp_1a9ebc45f9635d35efc7b1d2fb36642330\" kind=\"function\">\n- <name>sort_ions</name>\n- </member>\n- <member refid=\"genion_8cpp_1a0c1156ade60e4ab57ba686e75364f09f\" kind=\"function\">\n- <name>update_topol</name>\n- </member>\n- <member refid=\"genion_8cpp_1a712596338c1cb9bbb5d950530125ed57\" kind=\"function\">\n- <name>invertIndexGroup</name>\n- </member>\n- <member refid=\"genion_8cpp_1a0029a4995091766f1b6f8bc43a9545ae\" kind=\"function\">\n- <name>gmx_genion</name>\n- </member>\n- </compound>\n- <compound refid=\"tests_2genion_8cpp\" kind=\"file\">\n- <name>genion.cpp</name>\n- </compound>\n <compound refid=\"genion_8h\" kind=\"file\">\n <name>genion.h</name>\n <member refid=\"genion_8h_1a0029a4995091766f1b6f8bc43a9545ae\" kind=\"function\">\n <name>gmx_genion</name>\n </member>\n </compound>\n- <compound refid=\"genrestr_8cpp\" kind=\"file\">\n- <name>genrestr.cpp</name>\n- <member refid=\"genrestr_8cpp_1a991ca54733f8b2ab497f259dece78179\" kind=\"define\">\n- <name>npargs</name>\n- </member>\n- <member refid=\"genrestr_8cpp_1a8485f4e81de2537e6a0935626167a775\" kind=\"define\">\n- <name>NFILE</name>\n- </member>\n- <member refid=\"genrestr_8cpp_1a7dd6a5abe3df85f079b33ae2f2fc0511\" kind=\"function\">\n- <name>gmx_genrestr</name>\n- </member>\n- </compound>\n- <compound refid=\"tests_2genrestr_8cpp\" kind=\"file\">\n- <name>genrestr.cpp</name>\n- </compound>\n <compound refid=\"genrestr_8h\" kind=\"file\">\n <name>genrestr.h</name>\n <member refid=\"genrestr_8h_1a7dd6a5abe3df85f079b33ae2f2fc0511\" kind=\"function\">\n <name>gmx_genrestr</name>\n </member>\n </compound>\n <compound refid=\"gmxcpp_8cpp\" kind=\"file\">\n@@ -90617,14 +90062,23 @@\n <member refid=\"gmxcpp_8h_1a9927ed498f6afa10dbb75b5dac721487\" kind=\"function\">\n <name>cpp_error</name>\n </member>\n <member refid=\"gmxcpp_8h_1aeae6c0574352a05649a344de5a38c911\" kind=\"function\">\n <name>checkAndWarnForUnusedDefines</name>\n </member>\n </compound>\n+ <compound refid=\"gpp__atomtype_8cpp\" kind=\"file\">\n+ <name>gpp_atomtype.cpp</name>\n+ <member refid=\"gpp__atomtype_8cpp_1a2ab48fac86e5c852d32e3b9703002843\" kind=\"function\">\n+ <name>search_atomtypes</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"tests_2gpp__atomtype_8cpp\" kind=\"file\">\n+ <name>gpp_atomtype.cpp</name>\n+ </compound>\n <compound refid=\"gpp__atomtype_8h\" kind=\"file\">\n <name>gpp_atomtype.h</name>\n </compound>\n <compound refid=\"gpp__bond__atomtype_8h\" kind=\"file\">\n <name>gpp_bond_atomtype.h</name>\n </compound>\n <compound refid=\"gpp__nextnb_8cpp\" kind=\"file\">\n@@ -90683,125 +90137,14 @@\n <member refid=\"gpp__nextnb_8h_1a59923f387f5c4e96700e16d99970e880\" kind=\"function\">\n <name>gen_nnb</name>\n </member>\n <member refid=\"gpp__nextnb_8h_1ae7288809b694e9ab5c66abf7f763c6a7\" kind=\"function\">\n <name>generate_excl</name>\n </member>\n </compound>\n- <compound refid=\"gromacs_2gmxpreprocess_2grompp_8cpp\" kind=\"file\">\n- <name>grompp.cpp</name>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1a8485f4e81de2537e6a0935626167a775\" kind=\"define\">\n- <name>NFILE</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1a1ca1b9971259e9f0a237f99a729f4d5d\" kind=\"function\">\n- <name>rm_interactions</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1ae0f1bf97a6303fd0aafc9c10b1104df8\" kind=\"function\">\n- <name>check_atom_names</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1a2c5099360e8fbb0a775275547561bc69\" kind=\"function\">\n- <name>check_bonds_timestep</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1a050457c3f9eaba7eedd3b3ba19b47a13\" kind=\"function\">\n- <name>check_vel</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1aec1d6c90634d05952147ad60d9256175\" kind=\"function\">\n- <name>check_shells_inputrec</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1aed99bf9ac99c9e02fd8c42b874ed5d34\" kind=\"function\">\n- <name>nint_ftype</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1a946ae01868d285668342d8f134e0fa76\" kind=\"function\">\n- <name>renumber_moltypes</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1a53b21f813783d023c27a44c839cc769e\" kind=\"function\">\n- <name>molinfo2mtop</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1a355393ed5bb887a47433a1fcfc69509b\" kind=\"function\">\n- <name>new_status</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1aa7045608fe2f4d2f9d9ad2ff84c25227\" kind=\"function\">\n- <name>copy_state</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1a99312d383145bd1c6d75caabbb8f9f94\" kind=\"function\">\n- <name>cont_status</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1a3c1cf0d75bda4eed0ba9bb2540c4d0d9\" kind=\"function\">\n- <name>read_posres</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1a9a9806993744503bc135c00b9fbd521f\" kind=\"function\">\n- <name>sumComForRestraints</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1ae66d2f8763a78c88042978549bd9e71c\" kind=\"function\">\n- <name>subComFromRestraints</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1a5c36532d217b920c9dda8882fc88db54\" kind=\"function\">\n- <name>calcPosresCom</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1ad820f716a1368c44b746f5df166cc0e6\" kind=\"function\">\n- <name>gen_posres</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1aad0e0b8e9fc901badd9ea61dafe17e18\" kind=\"function\">\n- <name>set_wall_atomtype</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1aa922beb52bb34db67523b10eb4faf4d0\" kind=\"function\">\n- <name>nrdf_internal</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1ad3e87bf56d6883739179b6690f6c9b2f\" kind=\"function\">\n- <name>spline1d</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1a9055fb2f0b68bd1a2e59b40f2edc9105\" kind=\"function\">\n- <name>interpolate1d</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1a01bcaa069bd2a1939113ad5e92c5febb\" kind=\"function\">\n- <name>setup_cmap</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1ab8dd5df9b8aebce6b0ea524a4e8f5e89\" kind=\"function\">\n- <name>init_cmap_grid</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1a4f626cdb64c5163da9222e05226f015a\" kind=\"function\">\n- <name>count_constraints</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1ad8e4f118d0542c956688e9ef1a7eea74\" kind=\"function\">\n- <name>calc_temp</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1aa948a402d761047dbf5e0592cf901065\" kind=\"function\">\n- <name>get_max_reference_temp</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1a2d42c7f59fefb6d7cb2691c144f57bad\" kind=\"function\">\n- <name>checkForUnboundAtoms</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1adbe38c1869135d5423a016c7a2ac67ae\" kind=\"function\">\n- <name>checkForUnboundAtoms</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1a8f8d3af8edc4ad4508628893c50dfce5\" kind=\"function\">\n- <name>haveDecoupledModeInMol</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1a52d61a0a67e07074b5c830638fbc2e13\" kind=\"function\">\n- <name>checkDecoupledModeAccuracy</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1a40f2014be1a2b7b12f99c9448a6671ab\" kind=\"function\">\n- <name>set_verlet_buffer</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1a27363c75e0ce0e1c4e795b28eb99b5c7\" kind=\"function\">\n- <name>maxNonPerturbedExclusionDistance</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1a36b0288bcf1723e56fcd12b3e102d93f\" kind=\"function\">\n- <name>checkExclusionDistances</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1a474ee183069523899019f7f451505d4a\" kind=\"function\">\n- <name>deformInitFlow</name>\n- </member>\n- <member refid=\"gromacs_2gmxpreprocess_2grompp_8cpp_1abf49f1a613ed3f5e0300fcf21e570f58\" kind=\"function\">\n- <name>gmx_grompp</name>\n- </member>\n- </compound>\n- <compound refid=\"programs_2mdrun_2tests_2grompp_8cpp\" kind=\"file\">\n- <name>grompp.cpp</name>\n- </compound>\n <compound refid=\"grompp_8h\" kind=\"file\">\n <name>grompp.h</name>\n <member refid=\"grompp_8h_1abf49f1a613ed3f5e0300fcf21e570f58\" kind=\"function\">\n <name>gmx_grompp</name>\n </member>\n </compound>\n <compound refid=\"grompp__impl_8h\" kind=\"file\">\n@@ -90974,14 +90317,50 @@\n </compound>\n <compound refid=\"hizzie_8h\" kind=\"file\">\n <name>hizzie.h</name>\n <member refid=\"hizzie_8h_1ad6b814c4d960705e883d310a16052162\" kind=\"function\">\n <name>set_histp</name>\n </member>\n </compound>\n+ <compound refid=\"insert__molecules_8cpp\" kind=\"file\">\n+ <name>insert_molecules.cpp</name>\n+ <member refid=\"insert__molecules_8cpp_1a2c7700557eccb4d31ef2c21fc354e31d\" kind=\"enum\">\n+ <name>RotationType</name>\n+ </member>\n+ <member refid=\"insert__molecules_8cpp_1a2c7700557eccb4d31ef2c21fc354e31dae65075d550f9b5bf9992fa1d71a131be\" kind=\"enumvalue\">\n+ <name>XYZ</name>\n+ </member>\n+ <member refid=\"insert__molecules_8cpp_1a2c7700557eccb4d31ef2c21fc354e31da21c2e59531c8710156d34a3c30ac81d5\" kind=\"enumvalue\">\n+ <name>Z</name>\n+ </member>\n+ <member refid=\"insert__molecules_8cpp_1a2c7700557eccb4d31ef2c21fc354e31da6adf97f83acf6453d4a6a4b1070f3754\" kind=\"enumvalue\">\n+ <name>None</name>\n+ </member>\n+ <member refid=\"insert__molecules_8cpp_1a2c7700557eccb4d31ef2c21fc354e31dae93f994f01c537c4e2f7d8528c3eb5e9\" kind=\"enumvalue\">\n+ <name>Count</name>\n+ </member>\n+ <member refid=\"insert__molecules_8cpp_1afb167a33d6f304f452de0183f0dc19e3\" kind=\"variable\">\n+ <name>c_rotationTypeNames</name>\n+ </member>\n+ <member refid=\"insert__molecules_8cpp_1a84bff43823fda0e3866a54c3c5f7cf7f\" kind=\"function\">\n+ <name>center_molecule</name>\n+ </member>\n+ <member refid=\"insert__molecules_8cpp_1a68d664a59971a52d7f958e6c936bc1ad\" kind=\"function\">\n+ <name>generate_trial_conf</name>\n+ </member>\n+ <member refid=\"insert__molecules_8cpp_1a77e7cdb7f79eb11a941af7630e7394a1\" kind=\"function\">\n+ <name>isInsertionAllowed</name>\n+ </member>\n+ <member refid=\"insert__molecules_8cpp_1a6cfda6d1753fa4b4713242bfee5b9d72\" kind=\"function\">\n+ <name>insert_mols</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"tests_2insert__molecules_8cpp\" kind=\"file\">\n+ <name>insert_molecules.cpp</name>\n+ </compound>\n <compound refid=\"insert__molecules_8h\" kind=\"file\">\n <name>insert_molecules.h</name>\n </compound>\n <compound refid=\"makeexclusiondistances_8cpp\" kind=\"file\">\n <name>makeexclusiondistances.cpp</name>\n <member refid=\"makeexclusiondistances_8cpp_1ac6c1fd7ee9bb7cb224b1d7513b20c8d0\" kind=\"function\">\n <name>makeExclusionDistances</name>\n@@ -91595,14 +90974,53 @@\n <member refid=\"resall_8h_1a50a12a882cf1a437fca36c47ce6d23d1\" kind=\"function\">\n <name>readResidueDatabase</name>\n </member>\n <member refid=\"resall_8h_1afbd28b7c0e308005c53b31f428715e5e\" kind=\"function\">\n <name>print_resall</name>\n </member>\n </compound>\n+ <compound refid=\"solvate_8cpp\" kind=\"file\">\n+ <name>solvate.cpp</name>\n+ <member refid=\"solvate_8cpp_1a8485f4e81de2537e6a0935626167a775\" kind=\"define\">\n+ <name>NFILE</name>\n+ </member>\n+ <member refid=\"solvate_8cpp_1a796ba2efb645a93a7eec5fe232fd6d23\" kind=\"function\">\n+ <name>sort_molecule</name>\n+ </member>\n+ <member refid=\"solvate_8cpp_1aa6b5d5c072fdb10c595058cb5391945f\" kind=\"function\">\n+ <name>rm_res_pbc</name>\n+ </member>\n+ <member refid=\"solvate_8cpp_1a7d26b6109ee27ace95e17c74708785aa\" kind=\"function\">\n+ <name>replicateSolventBox</name>\n+ </member>\n+ <member refid=\"solvate_8cpp_1a044979f032705894fdcd99296c7728c3\" kind=\"function\">\n+ <name>removeSolventBoxOverlap</name>\n+ </member>\n+ <member refid=\"solvate_8cpp_1af65b3ad1749f4e133c73f169fd077e5d\" kind=\"function\">\n+ <name>removeSolventOutsideShell</name>\n+ </member>\n+ <member refid=\"solvate_8cpp_1ad4104480307f22a6f0c1374c9a7e7870\" kind=\"function\">\n+ <name>removeSolventOverlappingWithSolute</name>\n+ </member>\n+ <member refid=\"solvate_8cpp_1aa09a33d876ff90e57e6f5f80462749f9\" kind=\"function\">\n+ <name>removeExtraSolventMolecules</name>\n+ </member>\n+ <member refid=\"solvate_8cpp_1a136dcaa996fc7900a54a1c6a20db392e\" kind=\"function\">\n+ <name>add_solv</name>\n+ </member>\n+ <member refid=\"solvate_8cpp_1aa203e60ce9cba1b23a3c2477abf906b9\" kind=\"function\">\n+ <name>update_top</name>\n+ </member>\n+ <member refid=\"solvate_8cpp_1a455eb9d4dd00278b9c05c9aaacc81ad6\" kind=\"function\">\n+ <name>gmx_solvate</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"tests_2solvate_8cpp\" kind=\"file\">\n+ <name>solvate.cpp</name>\n+ </compound>\n <compound refid=\"solvate_8h\" kind=\"file\">\n <name>solvate.h</name>\n <member refid=\"solvate_8h_1a455eb9d4dd00278b9c05c9aaacc81ad6\" kind=\"function\">\n <name>gmx_solvate</name>\n </member>\n </compound>\n <compound refid=\"specbond_8cpp\" kind=\"file\">\n@@ -91691,152 +91109,140 @@\n <member refid=\"ter__db_8h_1af169aeff76251c88472edfbd83e9a4fe\" kind=\"function\">\n <name>filter_ter</name>\n </member>\n <member refid=\"ter__db_8h_1a55ce9712e17d4916742f198a941739ba\" kind=\"function\">\n <name>choose_ter</name>\n </member>\n </compound>\n- <compound refid=\"convparm_8cpp\" kind=\"file\">\n- <name>convparm.cpp</name>\n- <member refid=\"convparm_8cpp_1afcbb621f42dd404d755889586608e0cb\" kind=\"function\">\n- <name>round_check</name>\n+ <compound refid=\"editconf_8cpp\" kind=\"file\">\n+ <name>editconf.cpp</name>\n+ <member refid=\"editconf_8cpp_1ab70d4725699c0935e4847676027e7820\" kind=\"define\">\n+ <name>NPA</name>\n </member>\n- <member refid=\"convparm_8cpp_1a8ff8fcbe6ff15a6dfa1565a2cff5c07c\" kind=\"function\">\n- <name>set_ljparams</name>\n+ <member refid=\"editconf_8cpp_1a8485f4e81de2537e6a0935626167a775\" kind=\"define\">\n+ <name>NFILE</name>\n </member>\n- <member refid=\"convparm_8cpp_1a8eba9d3de3d2622ea37512003116365e\" kind=\"function\">\n- <name>assign_param</name>\n+ <member refid=\"editconf_8cpp_1a38ee046e27d6491e61b2012c65581607\" kind=\"function\">\n+ <name>calc_mass</name>\n </member>\n- <member refid=\"convparm_8cpp_1ab7ae27970184042a7b31d25cd5533521\" kind=\"function\">\n- <name>enter_params</name>\n+ <member refid=\"editconf_8cpp_1a8a975d712753737b20f3afa3f7d61747\" kind=\"function\">\n+ <name>calc_geom</name>\n </member>\n- <member refid=\"convparm_8cpp_1acbdf676dff3ade5d6a6fcb257faa662e\" kind=\"function\">\n- <name>append_interaction</name>\n+ <member refid=\"editconf_8cpp_1a75290ce07158cdb972a3bc8ec967d478\" kind=\"function\">\n+ <name>center_conf</name>\n </member>\n- <member refid=\"convparm_8cpp_1afbb0b58da4942bed21769448e560a441\" kind=\"function\">\n- <name>enter_function</name>\n+ <member refid=\"editconf_8cpp_1a96713aa6a22d50cfede74a3666e16db8\" kind=\"function\">\n+ <name>scale_conf</name>\n </member>\n- <member refid=\"convparm_8cpp_1a62d8f954c2371f347079206d96cacb71\" kind=\"function\">\n- <name>shouldConvertInteractionType</name>\n+ <member refid=\"editconf_8cpp_1ac44b90372c8de55bc6ecc61dce5ea0f0\" kind=\"function\">\n+ <name>read_bfac</name>\n </member>\n- <member refid=\"convparm_8cpp_1a1a90011de74cbb27d06ad8843b6a2c39\" kind=\"function\">\n- <name>convertInteractionsOfType</name>\n+ <member refid=\"editconf_8cpp_1aa5b16e34fd7692a4644510a0e008071e\" kind=\"function\">\n+ <name>set_pdb_conf_bfac</name>\n+ </member>\n+ <member refid=\"editconf_8cpp_1afdba71eabcffba604feeaac044086614\" kind=\"function\">\n+ <name>pdb_legend</name>\n+ </member>\n+ <member refid=\"editconf_8cpp_1a7bde7a0e244468e79890c2dea9699105\" kind=\"function\">\n+ <name>visualize_images</name>\n+ </member>\n+ <member refid=\"editconf_8cpp_1ad7de6e9d8031e7a850de33e06750f993\" kind=\"function\">\n+ <name>visualize_box</name>\n+ </member>\n+ <member refid=\"editconf_8cpp_1ae75d224efa73d7c06756d4e258b907f0\" kind=\"function\">\n+ <name>calc_rotmatrix</name>\n+ </member>\n+ <member refid=\"editconf_8cpp_1a0574a5727dc7f2a0c7f905c4281aa283\" kind=\"function\">\n+ <name>renum_resnr</name>\n+ </member>\n+ <member refid=\"editconf_8cpp_1aac7d76da29a5aa9d25ad34662c59bcea\" kind=\"function\">\n+ <name>gmx_editconf</name>\n </member>\n </compound>\n- <compound refid=\"tests_2convparm_8cpp\" kind=\"file\">\n- <name>convparm.cpp</name>\n+ <compound refid=\"tests_2editconf_8cpp\" kind=\"file\">\n+ <name>editconf.cpp</name>\n </compound>\n- <compound refid=\"genconf_8cpp\" kind=\"file\">\n- <name>genconf.cpp</name>\n- <member refid=\"genconf_8cpp_1a8485f4e81de2537e6a0935626167a775\" 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<name>genrestr.cpp</name>\n+ <member refid=\"genrestr_8cpp_1a991ca54733f8b2ab497f259dece78179\" kind=\"define\">\n+ <name>npargs</name>\n+ </member>\n+ <member refid=\"genrestr_8cpp_1a8485f4e81de2537e6a0935626167a775\" kind=\"define\">\n+ <name>NFILE</name>\n+ </member>\n+ <member refid=\"genrestr_8cpp_1a7dd6a5abe3df85f079b33ae2f2fc0511\" kind=\"function\">\n+ <name>gmx_genrestr</name>\n </member>\n </compound>\n- <compound refid=\"tests_2gpp__atomtype_8cpp\" kind=\"file\">\n- <name>gpp_atomtype.cpp</name>\n+ <compound refid=\"tests_2genrestr_8cpp\" kind=\"file\">\n+ <name>genrestr.cpp</name>\n </compound>\n <compound refid=\"gpp__bond__atomtype_8cpp\" kind=\"file\">\n <name>gpp_bond_atomtype.cpp</name>\n </compound>\n <compound refid=\"tests_2gpp__bond__atomtype_8cpp\" kind=\"file\">\n <name>gpp_bond_atomtype.cpp</name>\n </compound>\n <compound refid=\"grompp__directives_8cpp\" kind=\"file\">\n <name>grompp_directives.cpp</name>\n </compound>\n- <compound refid=\"insert__molecules_8cpp\" kind=\"file\">\n- <name>insert_molecules.cpp</name>\n- <member refid=\"insert__molecules_8cpp_1a2c7700557eccb4d31ef2c21fc354e31d\" kind=\"enum\">\n- <name>RotationType</name>\n- </member>\n- <member refid=\"insert__molecules_8cpp_1a2c7700557eccb4d31ef2c21fc354e31dae65075d550f9b5bf9992fa1d71a131be\" kind=\"enumvalue\">\n- <name>XYZ</name>\n- </member>\n- <member refid=\"insert__molecules_8cpp_1a2c7700557eccb4d31ef2c21fc354e31da21c2e59531c8710156d34a3c30ac81d5\" kind=\"enumvalue\">\n- <name>Z</name>\n- </member>\n- <member refid=\"insert__molecules_8cpp_1a2c7700557eccb4d31ef2c21fc354e31da6adf97f83acf6453d4a6a4b1070f3754\" kind=\"enumvalue\">\n- <name>None</name>\n- </member>\n- <member refid=\"insert__molecules_8cpp_1a2c7700557eccb4d31ef2c21fc354e31dae93f994f01c537c4e2f7d8528c3eb5e9\" kind=\"enumvalue\">\n- <name>Count</name>\n- </member>\n- <member refid=\"insert__molecules_8cpp_1afb167a33d6f304f452de0183f0dc19e3\" kind=\"variable\">\n- <name>c_rotationTypeNames</name>\n- </member>\n- <member refid=\"insert__molecules_8cpp_1a84bff43823fda0e3866a54c3c5f7cf7f\" kind=\"function\">\n- <name>center_molecule</name>\n+ <compound refid=\"tomorse_8cpp\" kind=\"file\">\n+ <name>tomorse.cpp</name>\n+ <member refid=\"tomorse_8cpp_1a49f9ac0e0b195dafac44f351d83be82c\" kind=\"function\">\n+ <name>read_dissociation_energies</name>\n </member>\n- <member refid=\"insert__molecules_8cpp_1a68d664a59971a52d7f958e6c936bc1ad\" kind=\"function\">\n- <name>generate_trial_conf</name>\n+ <member refid=\"tomorse_8cpp_1a91e540f22f3a8a313122518d3f3b7410\" kind=\"function\">\n+ <name>nequal</name>\n </member>\n- <member refid=\"insert__molecules_8cpp_1a77e7cdb7f79eb11a941af7630e7394a1\" kind=\"function\">\n- <name>isInsertionAllowed</name>\n+ <member refid=\"tomorse_8cpp_1aaa0ec48841102f0ed7c10d8f4cdf2d06\" kind=\"function\">\n+ <name>search_e_diss</name>\n </member>\n- <member refid=\"insert__molecules_8cpp_1a6cfda6d1753fa4b4713242bfee5b9d72\" kind=\"function\">\n- <name>insert_mols</name>\n+ <member refid=\"tomorse_8cpp_1a2ce5bfd86cd943ae5baa72962c79585a\" kind=\"function\">\n+ <name>convert_harmonics</name>\n </member>\n </compound>\n- <compound refid=\"tests_2insert__molecules_8cpp\" kind=\"file\">\n- <name>insert_molecules.cpp</name>\n- </compound>\n- <compound refid=\"solvate_8cpp\" kind=\"file\">\n- <name>solvate.cpp</name>\n- <member refid=\"solvate_8cpp_1a8485f4e81de2537e6a0935626167a775\" kind=\"define\">\n- <name>NFILE</name>\n- </member>\n- <member refid=\"solvate_8cpp_1a796ba2efb645a93a7eec5fe232fd6d23\" kind=\"function\">\n- <name>sort_molecule</name>\n- </member>\n- <member refid=\"solvate_8cpp_1aa6b5d5c072fdb10c595058cb5391945f\" kind=\"function\">\n- <name>rm_res_pbc</name>\n- </member>\n- <member refid=\"solvate_8cpp_1a7d26b6109ee27ace95e17c74708785aa\" kind=\"function\">\n- <name>replicateSolventBox</name>\n- </member>\n- <member refid=\"solvate_8cpp_1a044979f032705894fdcd99296c7728c3\" kind=\"function\">\n- <name>removeSolventBoxOverlap</name>\n- </member>\n- <member refid=\"solvate_8cpp_1af65b3ad1749f4e133c73f169fd077e5d\" kind=\"function\">\n- <name>removeSolventOutsideShell</name>\n- </member>\n- <member refid=\"solvate_8cpp_1ad4104480307f22a6f0c1374c9a7e7870\" kind=\"function\">\n- <name>removeSolventOverlappingWithSolute</name>\n- </member>\n- <member refid=\"solvate_8cpp_1aa09a33d876ff90e57e6f5f80462749f9\" kind=\"function\">\n- <name>removeExtraSolventMolecules</name>\n- </member>\n- <member refid=\"solvate_8cpp_1a136dcaa996fc7900a54a1c6a20db392e\" kind=\"function\">\n- <name>add_solv</name>\n- </member>\n- <member refid=\"solvate_8cpp_1aa203e60ce9cba1b23a3c2477abf906b9\" kind=\"function\">\n- <name>update_top</name>\n- </member>\n- <member refid=\"solvate_8cpp_1a455eb9d4dd00278b9c05c9aaacc81ad6\" kind=\"function\">\n- <name>gmx_solvate</name>\n+ <compound refid=\"tomorse_8h\" kind=\"file\">\n+ <name>tomorse.h</name>\n+ <member refid=\"tomorse_8h_1a2ce5bfd86cd943ae5baa72962c79585a\" kind=\"function\">\n+ <name>convert_harmonics</name>\n </member>\n </compound>\n- <compound refid=\"tests_2solvate_8cpp\" kind=\"file\">\n- <name>solvate.cpp</name>\n- </compound>\n <compound refid=\"tests_2topdirs_8cpp\" kind=\"file\">\n <name>topdirs.cpp</name>\n </compound>\n <compound refid=\"topdirs_8cpp\" kind=\"file\">\n <name>topdirs.cpp</name>\n <member refid=\"topdirs_8cpp_1a71dd50e50b9b14886d041f466048841f\" kind=\"enum\">\n <name>DeprecatedDirectives</name>\n@@ -91889,35 +91295,14 @@\n <member refid=\"topdirs_8cpp_1ac7319c2107ed153afacfc2c707aa9a1b\" kind=\"function\">\n <name>DS_Search</name>\n </member>\n <member refid=\"topdirs_8cpp_1ad4c8fd4cc14cd62151bb6b149038cfb2\" kind=\"function\">\n <name>DS_Check_Order</name>\n </member>\n </compound>\n- <compound refid=\"tomorse_8cpp\" kind=\"file\">\n- <name>tomorse.cpp</name>\n- <member refid=\"tomorse_8cpp_1a49f9ac0e0b195dafac44f351d83be82c\" kind=\"function\">\n- <name>read_dissociation_energies</name>\n- </member>\n- <member refid=\"tomorse_8cpp_1a91e540f22f3a8a313122518d3f3b7410\" kind=\"function\">\n- <name>nequal</name>\n- </member>\n- <member refid=\"tomorse_8cpp_1aaa0ec48841102f0ed7c10d8f4cdf2d06\" kind=\"function\">\n- <name>search_e_diss</name>\n- </member>\n- <member refid=\"tomorse_8cpp_1a2ce5bfd86cd943ae5baa72962c79585a\" kind=\"function\">\n- <name>convert_harmonics</name>\n- </member>\n- </compound>\n- <compound refid=\"tomorse_8h\" kind=\"file\">\n- <name>tomorse.h</name>\n- <member refid=\"tomorse_8h_1a2ce5bfd86cd943ae5baa72962c79585a\" kind=\"function\">\n- <name>convert_harmonics</name>\n- </member>\n- </compound>\n <compound refid=\"topdirs_8h\" kind=\"file\">\n <name>topdirs.h</name>\n <member refid=\"topdirs_8h_1a742010a2348e265ddaa0b9ee879abd94\" kind=\"enum\">\n <name>Directive</name>\n </member>\n <member refid=\"topdirs_8h_1a742010a2348e265ddaa0b9ee879abd94a207894b5945342926a356d70c263bfe1\" kind=\"enumvalue\">\n <name>d_defaults</name>\n@@ -92546,20 +91931,14 @@\n </compound>\n <compound refid=\"device__stream__hip_8cpp\" kind=\"file\">\n <name>device_stream_hip.cpp</name>\n <member refid=\"device__stream__hip_8cpp_1a58108380208933afeae64749e1aec3ea\" kind=\"function\">\n <name>issueClFlushInStream</name>\n </member>\n </compound>\n- <compound refid=\"device__stream__manager_8cpp\" kind=\"file\">\n- <name>device_stream_manager.cpp</name>\n- </compound>\n- <compound refid=\"tests_2device__stream__manager_8cpp\" kind=\"file\">\n- <name>device_stream_manager.cpp</name>\n- </compound>\n <compound refid=\"device__stream__manager_8h\" kind=\"file\">\n <name>device_stream_manager.h</name>\n </compound>\n <compound refid=\"device__stream__ocl_8cpp\" kind=\"file\">\n <name>device_stream_ocl.cpp</name>\n <member refid=\"device__stream__ocl_8cpp_1ab205e2ed9bd8ee2182dd6ec5ab106eb4\" kind=\"function\">\n <name>issueClFlushInStream</name>\n@@ -93239,14 +92618,20 @@\n </compound>\n <compound refid=\"device__availability_8cpp\" kind=\"file\">\n <name>device_availability.cpp</name>\n </compound>\n <compound refid=\"device__buffer_8cpp\" kind=\"file\">\n <name>device_buffer.cpp</name>\n </compound>\n+ <compound refid=\"device__stream__manager_8cpp\" kind=\"file\">\n+ <name>device_stream_manager.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2device__stream__manager_8cpp\" kind=\"file\">\n+ <name>device_stream_manager.cpp</name>\n+ </compound>\n <compound refid=\"devicetransfers_8cpp\" kind=\"file\">\n <name>devicetransfers.cpp</name>\n </compound>\n <compound refid=\"devicetransfers_8h\" kind=\"file\">\n <name>devicetransfers.h</name>\n </compound>\n <compound refid=\"devicetransfers__hip_8cpp\" kind=\"file\">\n@@ -94112,14 +93497,32 @@\n <member refid=\"sparsematrix_8cpp_1ac3c58041a48f0f821ef71da0d6fbe0fd\" kind=\"function\">\n <name>gmx_sparsematrix_compress</name>\n </member>\n <member refid=\"sparsematrix_8cpp_1ab40559ebd7a3776e2eee14084687b406\" kind=\"function\">\n <name>gmx_sparsematrix_vector_multiply</name>\n </member>\n </compound>\n+ <compound refid=\"bonded_8cpp\" kind=\"file\">\n+ <name>bonded.cpp</name>\n+ <member refid=\"bonded_8cpp_1a59c50b0351a0f40c27aa54bfc04e67b9\" kind=\"variable\">\n+ <name>c_bondedKernelFlavorStrings</name>\n+ </member>\n+ <member refid=\"bonded_8cpp_1aa5ccd16bc6fca5281ec8404a2fb64037\" kind=\"function\">\n+ <name>cmap_dihs</name>\n+ </member>\n+ <member refid=\"bonded_8cpp_1a9dd5d165287b999df56836834132ab9b\" kind=\"function\">\n+ <name>calculateSimpleBond</name>\n+ </member>\n+ <member refid=\"bonded_8cpp_1abd8025bf61c1e8168c1b7c1505431cb9\" kind=\"function\">\n+ <name>nrnbIndex</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"tests_2bonded_8cpp\" kind=\"file\">\n+ <name>bonded.cpp</name>\n+ </compound>\n <compound refid=\"bonded_8h\" kind=\"file\">\n <name>bonded.h</name>\n <member refid=\"bonded_8h_1aacdbef16553b9b562a9a05e7b8c135f1\" kind=\"enum\">\n <name>BondedKernelFlavor</name>\n </member>\n <member refid=\"bonded_8h_1aacdbef16553b9b562a9a05e7b8c135f1a5fc0f529c3ea0688814b93b143afe101\" kind=\"enumvalue\">\n <name>ForcesSimdWhenAvailable</name>\n@@ -94328,35 +93731,14 @@\n </compound>\n <compound refid=\"manage__threading_8h\" kind=\"file\">\n <name>manage_threading.h</name>\n <member refid=\"manage__threading_8h_1a53cbbeac7f25beebc5e0d330faf9b99a\" kind=\"function\">\n <name>setup_bonded_threading</name>\n </member>\n </compound>\n- <compound refid=\"gromacs_2listed__forces_2orires_8cpp\" kind=\"file\">\n- <name>orires.cpp</name>\n- <member refid=\"gromacs_2listed__forces_2orires_8cpp_1abe609db700113be61cf5c7c953d16e08\" kind=\"function\">\n- <name>extendStateWithOriresHistory</name>\n- </member>\n- <member refid=\"gromacs_2listed__forces_2orires_8cpp_1abc65ee6ebe3564f33fe99c2fdad0e2e8\" kind=\"function\">\n- <name>diagonalize_orires_tensors</name>\n- </member>\n- <member refid=\"gromacs_2listed__forces_2orires_8cpp_1a558c2a0b81d1976025f8f0efd51af375\" kind=\"function\">\n- <name>print_orires_log</name>\n- </member>\n- <member refid=\"gromacs_2listed__forces_2orires_8cpp_1af640ad43880fdfefd15ff0973179ce02\" kind=\"function\">\n- <name>calc_orires_dev</name>\n- </member>\n- <member refid=\"gromacs_2listed__forces_2orires_8cpp_1a6e8d37098da73dc1656c7d9a9584772d\" kind=\"function\">\n- <name>orires</name>\n- </member>\n- </compound>\n- <compound refid=\"programs_2mdrun_2tests_2orires_8cpp\" kind=\"file\">\n- <name>orires.cpp</name>\n- </compound>\n <compound refid=\"orires_8h\" kind=\"file\">\n <name>orires.h</name>\n <member refid=\"orires_8h_1abe609db700113be61cf5c7c953d16e08\" kind=\"function\">\n <name>extendStateWithOriresHistory</name>\n </member>\n <member refid=\"orires_8h_1a2b16a53b629c7226f966c3c75791e8c9\" kind=\"function\">\n <name>calc_orires_dev</name>\n@@ -94436,32 +93818,14 @@\n <member refid=\"restcbt_8h_1ae1ede5f31d34b57fc752545a08939c37\" kind=\"function\">\n <name>compute_factors_restrdihs</name>\n </member>\n <member refid=\"restcbt_8h_1a96465d7ce23b11c49d9ae466eb68b179\" kind=\"function\">\n <name>compute_factors_cbtdihs</name>\n </member>\n </compound>\n- <compound refid=\"bonded_8cpp\" kind=\"file\">\n- <name>bonded.cpp</name>\n- <member refid=\"bonded_8cpp_1a59c50b0351a0f40c27aa54bfc04e67b9\" kind=\"variable\">\n- <name>c_bondedKernelFlavorStrings</name>\n- </member>\n- <member refid=\"bonded_8cpp_1aa5ccd16bc6fca5281ec8404a2fb64037\" kind=\"function\">\n- <name>cmap_dihs</name>\n- </member>\n- <member refid=\"bonded_8cpp_1a9dd5d165287b999df56836834132ab9b\" kind=\"function\">\n- <name>calculateSimpleBond</name>\n- </member>\n- <member refid=\"bonded_8cpp_1abd8025bf61c1e8168c1b7c1505431cb9\" kind=\"function\">\n- <name>nrnbIndex</name>\n- </member>\n- </compound>\n- <compound refid=\"tests_2bonded_8cpp\" kind=\"file\">\n- <name>bonded.cpp</name>\n- </compound>\n <compound refid=\"position__restraints_8cpp\" kind=\"file\">\n <name>position_restraints.cpp</name>\n <member refid=\"position__restraints_8cpp_1a1c4990a93b04b1744b635492a3be9c22\" kind=\"function\">\n <name>posres_wrapper</name>\n </member>\n <member refid=\"position__restraints_8cpp_1a4e01c646def2d038cc374a83bf721751\" kind=\"function\">\n <name>posres_wrapper_lambda</name>\n@@ -94469,14 +93833,59 @@\n <member refid=\"position__restraints_8cpp_1a49ca1c053c4bd609b84cc739e9df0bfa\" kind=\"function\">\n <name>fbposres_wrapper</name>\n </member>\n </compound>\n <compound refid=\"tests_2position__restraints_8cpp\" kind=\"file\">\n <name>position_restraints.cpp</name>\n </compound>\n+ <compound refid=\"api_2legacy_2include_2gromacs_2math_2utilities_8h\" kind=\"file\">\n+ <name>utilities.h</name>\n+ <member refid=\"api_2legacy_2include_2gromacs_2math_2utilities_8h_1a1ec29a11264be6ff399bb9409b7e6e69\" kind=\"enum\">\n+ <name>MathOptimization</name>\n+ </member>\n+ <member refid=\"api_2legacy_2include_2gromacs_2math_2utilities_8h_1a1ec29a11264be6ff399bb9409b7e6e69ac6eea0560cd6f377e78dff2c85cc9122\" kind=\"enumvalue\">\n+ <name>Safe</name>\n+ </member>\n+ <member refid=\"api_2legacy_2include_2gromacs_2math_2utilities_8h_1a1ec29a11264be6ff399bb9409b7e6e69ad3d57868b6ff9839eff631d2cc8acbce\" kind=\"enumvalue\">\n+ <name>Unsafe</name>\n+ </member>\n+ <member refid=\"api_2legacy_2include_2gromacs_2math_2utilities_8h_1a7afe8845680ffc6114c5c9e2ad8b2b2f\" kind=\"function\">\n+ <name>gmx_within_tol</name>\n+ </member>\n+ <member refid=\"api_2legacy_2include_2gromacs_2math_2utilities_8h_1a9273cc4767e2ed010fa467146b4dae1b\" kind=\"function\">\n+ <name>gmx_numzero</name>\n+ </member>\n+ <member refid=\"api_2legacy_2include_2gromacs_2math_2utilities_8h_1a9725aef965535877de71f30fb100ebb1\" kind=\"function\">\n+ <name>check_int_multiply_for_overflow</name>\n+ </member>\n+ <member refid=\"api_2legacy_2include_2gromacs_2math_2utilities_8h_1af6675d24ca9e67e919812680ee2d0ea9\" kind=\"function\">\n+ <name>gmx_feenableexcept</name>\n+ </member>\n+ <member refid=\"api_2legacy_2include_2gromacs_2math_2utilities_8h_1a193723fbd35bf265e210c8bff4228412\" kind=\"function\">\n+ <name>gmx_fedisableexcept</name>\n+ </member>\n+ <member refid=\"api_2legacy_2include_2gromacs_2math_2utilities_8h_1aedcd399b089c89c5859f3f1aaadfd8cd\" kind=\"function\">\n+ <name>gmxShouldEnableFPExceptions</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"src_2gromacs_2listed__forces_2utilities_8h\" kind=\"file\">\n+ <name>utilities.h</name>\n+ <member refid=\"src_2gromacs_2listed__forces_2utilities_8h_1aba08e75fc4e249fb9ee806cf08781ff5\" kind=\"function\">\n+ <name>ftypeIsListedPotential</name>\n+ </member>\n+ <member refid=\"src_2gromacs_2listed__forces_2utilities_8h_1a02435a07d79c82f6d260d8a2dcc82b90\" kind=\"function\">\n+ <name>ftype_is_bonded_potential</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"src_2gromacs_2mimic_2utilities_8h\" kind=\"file\">\n+ <name>utilities.h</name>\n+ <member refid=\"src_2gromacs_2mimic_2utilities_8h_1ac8c92f4d2b6d6276c25ae95682de13aa\" kind=\"function\">\n+ <name>genQmmmIndices</name>\n+ </member>\n+ </compound>\n <compound refid=\"3dtransforms_8cpp\" kind=\"file\">\n <name>3dtransforms.cpp</name>\n <member refid=\"3dtransforms_8cpp_1a0240ac851181b84ac374872dc5434ee4\" kind=\"define\">\n <name>N</name>\n </member>\n <member refid=\"3dtransforms_8cpp_1aba548083baf78d5645b0f083def8658c\" kind=\"function\">\n <name>gmx_mat4_copy</name>\n@@ -94499,20 +93908,14 @@\n <member refid=\"3dtransforms_8cpp_1a5644ccc2ea40e66febf9c9d9a080f835\" kind=\"function\">\n <name>gmx_mat4_print</name>\n </member>\n <member refid=\"3dtransforms_8cpp_1a756743e383efb2ae716f895fe3ea1e3d\" kind=\"function\">\n <name>gmx_vec4_print</name>\n </member>\n </compound>\n- <compound refid=\"densityfit_8cpp\" kind=\"file\">\n- <name>densityfit.cpp</name>\n- </compound>\n- <compound refid=\"tests_2densityfit_8cpp\" kind=\"file\">\n- <name>densityfit.cpp</name>\n- </compound>\n <compound refid=\"densityfittingforce_8cpp\" kind=\"file\">\n <name>densityfittingforce.cpp</name>\n </compound>\n <compound refid=\"tests_2densityfittingforce_8cpp\" kind=\"file\">\n <name>densityfittingforce.cpp</name>\n </compound>\n <compound refid=\"do__fit_8cpp\" kind=\"file\">\n@@ -94544,14 +93947,26 @@\n <member refid=\"do__fit_8cpp_1a8b81550df594bffb9e3e65cf604c9267\" kind=\"function\">\n <name>reset_x_ndim</name>\n </member>\n <member refid=\"do__fit_8cpp_1a93bccc9720b471d0a9cd62ed72a970ac\" kind=\"function\">\n <name>reset_x</name>\n </member>\n </compound>\n+ <compound refid=\"exponentialmovingaverage_8cpp\" kind=\"file\">\n+ <name>exponentialmovingaverage.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2exponentialmovingaverage_8cpp\" kind=\"file\">\n+ <name>exponentialmovingaverage.cpp</name>\n+ </compound>\n+ <compound refid=\"functions_8cpp\" kind=\"file\">\n+ <name>functions.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2functions_8cpp\" kind=\"file\">\n+ <name>functions.cpp</name>\n+ </compound>\n <compound refid=\"3dtransforms_8h\" kind=\"file\">\n <name>3dtransforms.h</name>\n <member refid=\"3dtransforms_8h_1a7cd92fc1ac4aeb2dc1d8e50bf61e661e\" kind=\"define\">\n <name>WW</name>\n </member>\n <member refid=\"3dtransforms_8h_1a6a41fa5ed8bfdf8468a9554d6b1f450c\" kind=\"typedef\">\n <name>vec4</name>\n@@ -94724,19 +94139,19 @@\n <member refid=\"vecdump_8h_1a6d924c37256aba65e5067df0647d6a65\" kind=\"function\">\n <name>pr_rvecs</name>\n </member>\n <member refid=\"vecdump_8h_1a59dda941f52b146e8fd6aee4a7560d25\" kind=\"function\">\n <name>prRVecs</name>\n </member>\n </compound>\n- <compound refid=\"invertmatrix_8cpp\" kind=\"file\">\n- <name>invertmatrix.cpp</name>\n+ <compound refid=\"neldermead_8cpp\" kind=\"file\">\n+ <name>neldermead.cpp</name>\n </compound>\n- <compound refid=\"tests_2invertmatrix_8cpp\" kind=\"file\">\n- <name>invertmatrix.cpp</name>\n+ <compound refid=\"tests_2neldermead_8cpp\" kind=\"file\">\n+ <name>neldermead.cpp</name>\n </compound>\n <compound refid=\"nrjac_8cpp\" kind=\"file\">\n <name>nrjac.cpp</name>\n <member refid=\"nrjac_8cpp_1a6d6cb647c2567a5697787f3220473eb1\" kind=\"function\">\n <name>do_rotate</name>\n </member>\n <member refid=\"nrjac_8cpp_1ae0b8142935e3a21104a6a44011de071b\" kind=\"function\">\n@@ -94769,35 +94184,35 @@\n </compound>\n <compound refid=\"coordinatetransformation_8cpp\" kind=\"file\">\n <name>coordinatetransformation.cpp</name>\n </compound>\n <compound refid=\"tests_2coordinatetransformation_8cpp\" kind=\"file\">\n <name>coordinatetransformation.cpp</name>\n </compound>\n- <compound refid=\"dofit_8cpp\" kind=\"file\">\n- <name>dofit.cpp</name>\n- </compound>\n- <compound refid=\"exponentialmovingaverage_8cpp\" kind=\"file\">\n- <name>exponentialmovingaverage.cpp</name>\n- </compound>\n- <compound refid=\"tests_2exponentialmovingaverage_8cpp\" kind=\"file\">\n- <name>exponentialmovingaverage.cpp</name>\n+ <compound refid=\"densityfit_8cpp\" kind=\"file\">\n+ <name>densityfit.cpp</name>\n </compound>\n- <compound refid=\"functions_8cpp\" kind=\"file\">\n- <name>functions.cpp</name>\n+ <compound refid=\"tests_2densityfit_8cpp\" kind=\"file\">\n+ <name>densityfit.cpp</name>\n </compound>\n- <compound refid=\"tests_2functions_8cpp\" kind=\"file\">\n- <name>functions.cpp</name>\n+ <compound refid=\"dofit_8cpp\" kind=\"file\">\n+ <name>dofit.cpp</name>\n </compound>\n <compound refid=\"gausstransform_8cpp\" kind=\"file\">\n <name>gausstransform.cpp</name>\n </compound>\n <compound refid=\"tests_2gausstransform_8cpp\" kind=\"file\">\n <name>gausstransform.cpp</name>\n </compound>\n+ <compound refid=\"invertmatrix_8cpp\" kind=\"file\">\n+ <name>invertmatrix.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2invertmatrix_8cpp\" kind=\"file\">\n+ <name>invertmatrix.cpp</name>\n+ </compound>\n <compound refid=\"linearalgebra_2matrix_8cpp\" kind=\"file\">\n <name>matrix.cpp</name>\n <member refid=\"linearalgebra_2matrix_8cpp_1acf3c0b0cb652c237d43ce39b2d3815a4\" kind=\"define\">\n <name>DEBUG_MATRIX</name>\n </member>\n <member refid=\"linearalgebra_2matrix_8cpp_1ac5f4dfe020d9a79c3306a3aab9ad95c2\" kind=\"function\">\n <name>alloc_matrix</name>\n@@ -94823,29 +94238,50 @@\n </compound>\n <compound refid=\"math_2tests_2matrix_8cpp\" kind=\"file\">\n <name>matrix.cpp</name>\n </compound>\n <compound refid=\"multidimarray_8cpp\" kind=\"file\">\n <name>multidimarray.cpp</name>\n </compound>\n- <compound refid=\"neldermead_8cpp\" kind=\"file\">\n- <name>neldermead.cpp</name>\n- </compound>\n- <compound refid=\"tests_2neldermead_8cpp\" kind=\"file\">\n- <name>neldermead.cpp</name>\n- </compound>\n <compound refid=\"paddedvector_8cpp\" kind=\"file\">\n <name>paddedvector.cpp</name>\n </compound>\n <compound refid=\"testarrayrefs_8h\" kind=\"file\">\n 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refid=\"math_2utilities_8cpp_1aedcd399b089c89c5859f3f1aaadfd8cd\" kind=\"function\">\n+ <name>gmxShouldEnableFPExceptions</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"mimic_2utilities_8cpp\" kind=\"file\">\n+ <name>utilities.cpp</name>\n+ <member refid=\"mimic_2utilities_8cpp_1ac8c92f4d2b6d6276c25ae95682de13aa\" kind=\"function\">\n+ <name>genQmmmIndices</name>\n+ </member>\n+ </compound>\n <compound refid=\"veccompare_8cpp\" kind=\"file\">\n <name>veccompare.cpp</name>\n <member refid=\"veccompare_8cpp_1ae27124dcd6fe8e6cc479ae0ab2644aa5\" kind=\"function\">\n <name>cmp_rvec</name>\n </member>\n <member refid=\"veccompare_8cpp_1a71e1fe8691ac0a2699056945920ad5c8\" kind=\"function\">\n <name>cmp_ivec</name>\n@@ -94886,20 +94322,14 @@\n <member refid=\"vecdump_8cpp_1a6d924c37256aba65e5067df0647d6a65\" kind=\"function\">\n <name>pr_rvecs</name>\n </member>\n <member refid=\"vecdump_8cpp_1a59dda941f52b146e8fd6aee4a7560d25\" kind=\"function\">\n <name>prRVecs</name>\n </member>\n </compound>\n- <compound refid=\"gromacs_2mdlib_2boxdeformation_8cpp\" kind=\"file\">\n- <name>boxdeformation.cpp</name>\n- </compound>\n- <compound refid=\"programs_2mdrun_2tests_2boxdeformation_8cpp\" kind=\"file\">\n- <name>boxdeformation.cpp</name>\n- </compound>\n <compound refid=\"boxdeformation_8h\" kind=\"file\">\n <name>boxdeformation.h</name>\n </compound>\n <compound refid=\"broadcaststructs_8cpp\" kind=\"file\">\n <name>broadcaststructs.cpp</name>\n <member refid=\"broadcaststructs_8cpp_1a8597eb6cb24c99f3bbe12d54e515bb59\" kind=\"function\">\n <name>bcastPaddedRVecVector</name>\n@@ -94940,14 +94370,107 @@\n <member refid=\"broadcaststructs_8h_1aefd2d9c9c9ad1cce4592e32e1f72b996\" kind=\"function\">\n <name>broadcastStateWithoutDynamics</name>\n </member>\n <member refid=\"broadcaststructs_8h_1a6beb7499688c2aa6ac815f444d38cb21\" kind=\"function\">\n <name>init_parallel</name>\n </member>\n </compound>\n+ <compound refid=\"calc__verletbuf_8cpp\" kind=\"file\">\n+ 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<name>constrained_atom_sigma2</name>\n+ </member>\n+ <member refid=\"calc__verletbuf_8cpp_1a8daf94767412f5525109e64aa6211743\" kind=\"function\">\n+ <name>get_atom_sigma2</name>\n+ </member>\n+ <member refid=\"calc__verletbuf_8cpp_1a82dd40cdde1d2abdefa7b3eed5927659\" kind=\"function\">\n+ <name>approx_2dof</name>\n+ </member>\n+ <member refid=\"calc__verletbuf_8cpp_1a49078497ab9aebe4da39991d85bedf4f\" kind=\"function\">\n+ <name>energyDriftAtomPair</name>\n+ </member>\n+ <member refid=\"calc__verletbuf_8cpp_1a4d60188eae5bdb1ccde380f93e532066\" kind=\"function\">\n+ <name>energyDrift</name>\n+ </member>\n+ <member refid=\"calc__verletbuf_8cpp_1a9ac48fa8c251b73fc69bde82d0d9a81f\" kind=\"function\">\n+ <name>surface_frac</name>\n+ </member>\n+ <member refid=\"calc__verletbuf_8cpp_1ab0ecf002e55ccbe0049c0602ca230d0c\" kind=\"function\">\n+ <name>md3_force_switch</name>\n+ </member>\n+ <member refid=\"calc__verletbuf_8cpp_1a17ea0a4be1d43f8c61728b3ef6296cd8\" kind=\"function\">\n+ <name>getVdwDerivatives</name>\n+ </member>\n+ <member refid=\"calc__verletbuf_8cpp_1ac88ec41d3ad19a8e1866d8da4279461e\" kind=\"function\">\n+ <name>getElecDerivatives</name>\n+ </member>\n+ <member refid=\"calc__verletbuf_8cpp_1a4a6f30aeac8df69a9e440e0ccb946204\" kind=\"function\">\n+ <name>displacementVariance</name>\n+ </member>\n+ <member refid=\"calc__verletbuf_8cpp_1a5039284f0b4844347d91e703dd2cba7e\" kind=\"function\">\n+ <name>maxSigma</name>\n+ </member>\n+ <member refid=\"calc__verletbuf_8cpp_1a7115995a0a681c6b01af57e4439c6a7d\" kind=\"function\">\n+ <name>computeEffectiveAtomDensity</name>\n+ </member>\n+ <member refid=\"calc__verletbuf_8cpp_1a1217d3ce71cde843e4faef51d0d08700\" kind=\"function\">\n+ <name>computeEffectiveAtomDensity</name>\n+ </member>\n+ <member refid=\"calc__verletbuf_8cpp_1a4624143f4e06669a7a956eeb38f8094f\" kind=\"function\">\n+ <name>getForceDerivatives</name>\n+ </member>\n+ <member refid=\"calc__verletbuf_8cpp_1ac6d056596f1f05ec04e1a674afece80b\" kind=\"function\">\n+ <name>pressureError</name>\n+ </member>\n+ <member refid=\"calc__verletbuf_8cpp_1a2e110e015eba3d6d4e9ce3c53d67fe2c\" kind=\"function\">\n+ <name>calcVerletBufferSize</name>\n+ </member>\n+ <member refid=\"calc__verletbuf_8cpp_1a1a97c568437252f618967eaf4e12b4f7\" kind=\"function\">\n+ <name>verletBufferPressureError</name>\n+ </member>\n+ <member refid=\"calc__verletbuf_8cpp_1a19fb25325e02e2ca7fe68def3ff3d0b7\" kind=\"function\">\n+ <name>minCellSizeFromPairlistBuffer</name>\n+ </member>\n+ <member refid=\"calc__verletbuf_8cpp_1a914ae8d39693851dbe4fc01f592ff025\" kind=\"function\">\n+ <name>chanceOfAtomCrossingCell</name>\n+ </member>\n+ <member refid=\"calc__verletbuf_8cpp_1afb5a347eacec4f2b978780acc5f1c4fb\" kind=\"function\">\n+ <name>getAtomConstraintProps</name>\n+ </member>\n+ <member refid=\"calc__verletbuf_8cpp_1a3653f50ffb4edc580a729786625c04d1\" kind=\"function\">\n+ <name>chanceOfUpdateGroupCrossingCell</name>\n+ </member>\n+ <member refid=\"calc__verletbuf_8cpp_1a3e75a3574322fe4016e9ba9a43baf3d4\" kind=\"function\">\n+ <name>chanceOfUpdateGroupCrossingCell</name>\n+ </member>\n+ <member refid=\"calc__verletbuf_8cpp_1a9a05b6ec12bf1576a3d79072c3c06e0a\" kind=\"function\">\n+ <name>minCellSizeForAtomDisplacement</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"tests_2calc__verletbuf_8cpp\" kind=\"file\">\n+ <name>calc_verletbuf.cpp</name>\n+ </compound>\n <compound refid=\"calc__verletbuf_8h\" kind=\"file\">\n <name>calc_verletbuf.h</name>\n <member refid=\"calc__verletbuf_8h_1a9c18a7e4ee3a4b8abe9cbc1c7f07e482\" kind=\"enum\">\n <name>ChanceTarget</name>\n </member>\n <member refid=\"calc__verletbuf_8h_1a9c18a7e4ee3a4b8abe9cbc1c7f07e482a0d218a68afe0e679a14afc704d6e0fba\" kind=\"enumvalue\">\n <name>Atom</name>\n@@ -95339,44 +94862,14 @@\n <member refid=\"dispersioncorrection_8cpp_1ad9d13cef20a7aff241e7f2bbd788b651\" kind=\"function\">\n <name>addCorrectionBeyondCutoff</name>\n </member>\n </compound>\n <compound refid=\"dispersioncorrection_8h\" kind=\"file\">\n <name>dispersioncorrection.h</name>\n </compound>\n- <compound refid=\"ebin_8cpp\" kind=\"file\">\n- <name>ebin.cpp</name>\n- <member refid=\"ebin_8cpp_1ac12bac52fd1d34d837270bb685da4362\" kind=\"function\">\n- <name>mk_ebin</name>\n- </member>\n- <member refid=\"ebin_8cpp_1a34e4fcb6892846757e2d0696150b9868\" kind=\"function\">\n- <name>done_ebin</name>\n- </member>\n- <member refid=\"ebin_8cpp_1a8ce9fb2bc0ff647e46e27004f15d37d8\" kind=\"function\">\n- <name>get_ebin_space</name>\n- </member>\n- <member refid=\"ebin_8cpp_1a0d2f222119cf01dde362e73e8cab24cc\" kind=\"function\">\n- <name>add_ebin</name>\n- </member>\n- <member refid=\"ebin_8cpp_1aabfff7a7974e7cd2510d218026ad7763\" kind=\"function\">\n- <name>add_ebin_indexed</name>\n- </member>\n- <member refid=\"ebin_8cpp_1a5a9a1c3a2803bfb618c59ba80a483eb8\" kind=\"function\">\n- <name>ebin_increase_count</name>\n- </member>\n- <member refid=\"ebin_8cpp_1a9dccf9e8847ae2b7c90f1757f181edd3\" kind=\"function\">\n- <name>reset_ebin_sums</name>\n- </member>\n- <member refid=\"ebin_8cpp_1a0e53b24a8f43d4ca9afcee637a2bf66a\" kind=\"function\">\n- <name>pr_ebin</name>\n- </member>\n- </compound>\n- <compound refid=\"tests_2ebin_8cpp\" kind=\"file\">\n- <name>ebin.cpp</name>\n- </compound>\n <compound refid=\"ebin_8h\" kind=\"file\">\n <name>ebin.h</name>\n <member refid=\"ebin_8h_1afa231099d07583c3ed0981e0bb665f55\" kind=\"enum\">\n <name/>\n </member>\n <member refid=\"ebin_8h_1afa231099d07583c3ed0981e0bb665f55a8da1c819aa64a4dbd298ee88c4d1a013\" kind=\"enumvalue\">\n <name>eprNORMAL</name>\n@@ -95453,14 +94946,20 @@\n <member refid=\"enerdata__utils_8h_1ad0e7876c7fe21f32738a4d4b0674428f\" kind=\"function\">\n <name>accumulatePotentialEnergies</name>\n </member>\n <member refid=\"enerdata__utils_8h_1a0ef9689c928727407b033c5ae1a1eea1\" kind=\"function\">\n <name>accumulateKineticLambdaComponents</name>\n </member>\n </compound>\n+ <compound refid=\"energydrifttracker_8cpp\" kind=\"file\">\n+ <name>energydrifttracker.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2energydrifttracker_8cpp\" kind=\"file\">\n+ <name>energydrifttracker.cpp</name>\n+ </compound>\n <compound refid=\"energydrifttracker_8h\" kind=\"file\">\n <name>energydrifttracker.h</name>\n </compound>\n <compound refid=\"energyoutput_8h\" kind=\"file\">\n <name>energyoutput.h</name>\n <member refid=\"energyoutput_8h_1a394b3903fbf00ba2b6243f60689a5a5f\" kind=\"enum\">\n <name/>\n@@ -96398,14 +95897,20 @@\n </compound>\n <compound refid=\"settle__gpu__internal_8h\" kind=\"file\">\n <name>settle_gpu_internal.h</name>\n </compound>\n <compound refid=\"settle__gpu__internal__sycl_8cpp\" kind=\"file\">\n <name>settle_gpu_internal_sycl.cpp</name>\n </compound>\n+ <compound refid=\"shake_8cpp\" kind=\"file\">\n+ <name>shake.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2shake_8cpp\" kind=\"file\">\n+ <name>shake.cpp</name>\n+ </compound>\n <compound refid=\"shake_8h\" kind=\"file\">\n <name>shake.h</name>\n </compound>\n <compound refid=\"sighandler_8cpp\" kind=\"file\">\n <name>sighandler.cpp</name>\n <member refid=\"sighandler_8cpp_1a11a90fd0ad6e342e86f11d0facdf04fd\" kind=\"variable\">\n <name>gmx_signal_name</name>\n@@ -96488,14 +95993,20 @@\n <member refid=\"sighandler_8h_1a77714e984d3331ceb727f5f223e167c7\" kind=\"function\">\n <name>gmx_got_usr_signal</name>\n </member>\n </compound>\n <compound refid=\"sim__util_8cpp\" kind=\"file\">\n <name>sim_util.cpp</name>\n </compound>\n+ <compound refid=\"simulationsignal_8cpp\" kind=\"file\">\n+ <name>simulationsignal.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2simulationsignal_8cpp\" kind=\"file\">\n+ <name>simulationsignal.cpp</name>\n+ </compound>\n <compound refid=\"simulationsignal_8h\" kind=\"file\">\n <name>simulationsignal.h</name>\n <member refid=\"simulationsignal_8h_1ac205be2172292384dd687b5471a87edd\" kind=\"enum\">\n <name/>\n 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kind=\"function\">\n- <name>get_vsite_masses</name>\n- </member>\n- <member refid=\"calc__verletbuf_8cpp_1a8ac98babc116242be4f1ca2773f07da2\" kind=\"function\">\n- <name>getResolutions</name>\n- </member>\n- <member refid=\"calc__verletbuf_8cpp_1a80fa8c036972a430e0d1c4a94f241c4f\" kind=\"function\">\n- <name>getVerletBufferAtomtypes</name>\n- </member>\n- <member refid=\"calc__verletbuf_8cpp_1a61b371314f4c2d1e944c3b7ed70a4e93\" kind=\"function\">\n- <name>constrained_atom_sigma2</name>\n- </member>\n- <member refid=\"calc__verletbuf_8cpp_1a8daf94767412f5525109e64aa6211743\" kind=\"function\">\n- <name>get_atom_sigma2</name>\n- </member>\n- <member refid=\"calc__verletbuf_8cpp_1a82dd40cdde1d2abdefa7b3eed5927659\" kind=\"function\">\n- <name>approx_2dof</name>\n- </member>\n- <member refid=\"calc__verletbuf_8cpp_1a49078497ab9aebe4da39991d85bedf4f\" kind=\"function\">\n- <name>energyDriftAtomPair</name>\n- </member>\n- <member refid=\"calc__verletbuf_8cpp_1a4d60188eae5bdb1ccde380f93e532066\" kind=\"function\">\n- <name>energyDrift</name>\n- </member>\n- <member refid=\"calc__verletbuf_8cpp_1a9ac48fa8c251b73fc69bde82d0d9a81f\" kind=\"function\">\n- <name>surface_frac</name>\n- </member>\n- <member refid=\"calc__verletbuf_8cpp_1ab0ecf002e55ccbe0049c0602ca230d0c\" kind=\"function\">\n- <name>md3_force_switch</name>\n- </member>\n- <member refid=\"calc__verletbuf_8cpp_1a17ea0a4be1d43f8c61728b3ef6296cd8\" kind=\"function\">\n- <name>getVdwDerivatives</name>\n- </member>\n- <member refid=\"calc__verletbuf_8cpp_1ac88ec41d3ad19a8e1866d8da4279461e\" kind=\"function\">\n- <name>getElecDerivatives</name>\n- </member>\n- <member refid=\"calc__verletbuf_8cpp_1a4a6f30aeac8df69a9e440e0ccb946204\" kind=\"function\">\n- <name>displacementVariance</name>\n- </member>\n- <member refid=\"calc__verletbuf_8cpp_1a5039284f0b4844347d91e703dd2cba7e\" kind=\"function\">\n- <name>maxSigma</name>\n- </member>\n- <member refid=\"calc__verletbuf_8cpp_1a7115995a0a681c6b01af57e4439c6a7d\" kind=\"function\">\n- <name>computeEffectiveAtomDensity</name>\n- </member>\n- <member refid=\"calc__verletbuf_8cpp_1a1217d3ce71cde843e4faef51d0d08700\" kind=\"function\">\n- <name>computeEffectiveAtomDensity</name>\n- </member>\n- <member refid=\"calc__verletbuf_8cpp_1a4624143f4e06669a7a956eeb38f8094f\" kind=\"function\">\n- <name>getForceDerivatives</name>\n- </member>\n- <member refid=\"calc__verletbuf_8cpp_1ac6d056596f1f05ec04e1a674afece80b\" kind=\"function\">\n- <name>pressureError</name>\n- </member>\n- <member refid=\"calc__verletbuf_8cpp_1a2e110e015eba3d6d4e9ce3c53d67fe2c\" kind=\"function\">\n- <name>calcVerletBufferSize</name>\n- </member>\n- <member refid=\"calc__verletbuf_8cpp_1a1a97c568437252f618967eaf4e12b4f7\" kind=\"function\">\n- <name>verletBufferPressureError</name>\n- </member>\n- <member refid=\"calc__verletbuf_8cpp_1a19fb25325e02e2ca7fe68def3ff3d0b7\" kind=\"function\">\n- <name>minCellSizeFromPairlistBuffer</name>\n- </member>\n- <member refid=\"calc__verletbuf_8cpp_1a914ae8d39693851dbe4fc01f592ff025\" kind=\"function\">\n- <name>chanceOfAtomCrossingCell</name>\n- </member>\n- <member refid=\"calc__verletbuf_8cpp_1afb5a347eacec4f2b978780acc5f1c4fb\" kind=\"function\">\n- <name>getAtomConstraintProps</name>\n- </member>\n- <member refid=\"calc__verletbuf_8cpp_1a3653f50ffb4edc580a729786625c04d1\" kind=\"function\">\n- <name>chanceOfUpdateGroupCrossingCell</name>\n- </member>\n- <member refid=\"calc__verletbuf_8cpp_1a3e75a3574322fe4016e9ba9a43baf3d4\" kind=\"function\">\n- <name>chanceOfUpdateGroupCrossingCell</name>\n- </member>\n- <member refid=\"calc__verletbuf_8cpp_1a9a05b6ec12bf1576a3d79072c3c06e0a\" kind=\"function\">\n- <name>minCellSizeForAtomDisplacement</name>\n- </member>\n- </compound>\n- <compound refid=\"tests_2calc__verletbuf_8cpp\" kind=\"file\">\n- <name>calc_verletbuf.cpp</name>\n- </compound>\n <compound refid=\"calcvir_8cpp\" kind=\"file\">\n <name>calcvir.cpp</name>\n <member refid=\"calcvir_8cpp_1a7fbc6150a900516fe08f3d1d78d10a3a\" kind=\"function\">\n <name>upd_vir</name>\n </member>\n <member refid=\"calcvir_8cpp_1ab782b5c8d1d54de0f2dc73816c34e69e\" kind=\"function\">\n <name>calc_x_times_f</name>\n@@ -96704,19 +96122,43 @@\n <member refid=\"constrtestrunners_8h_1ae18dc737d962baeb9ec208574ff725a9\" kind=\"define\">\n <name>GPU_CONSTRAINTS_SUPPORTED</name>\n </member>\n </compound>\n <compound refid=\"constrtestrunners__gpu_8cpp\" kind=\"file\">\n <name>constrtestrunners_gpu.cpp</name>\n </compound>\n- <compound refid=\"energydrifttracker_8cpp\" kind=\"file\">\n- <name>energydrifttracker.cpp</name>\n+ <compound refid=\"ebin_8cpp\" kind=\"file\">\n+ <name>ebin.cpp</name>\n+ <member refid=\"ebin_8cpp_1ac12bac52fd1d34d837270bb685da4362\" kind=\"function\">\n+ <name>mk_ebin</name>\n+ </member>\n+ <member refid=\"ebin_8cpp_1a34e4fcb6892846757e2d0696150b9868\" kind=\"function\">\n+ <name>done_ebin</name>\n+ </member>\n+ <member refid=\"ebin_8cpp_1a8ce9fb2bc0ff647e46e27004f15d37d8\" kind=\"function\">\n+ <name>get_ebin_space</name>\n+ </member>\n+ <member refid=\"ebin_8cpp_1a0d2f222119cf01dde362e73e8cab24cc\" kind=\"function\">\n+ <name>add_ebin</name>\n+ </member>\n+ <member refid=\"ebin_8cpp_1aabfff7a7974e7cd2510d218026ad7763\" kind=\"function\">\n+ <name>add_ebin_indexed</name>\n+ </member>\n+ <member refid=\"ebin_8cpp_1a5a9a1c3a2803bfb618c59ba80a483eb8\" kind=\"function\">\n+ <name>ebin_increase_count</name>\n+ </member>\n+ <member refid=\"ebin_8cpp_1a9dccf9e8847ae2b7c90f1757f181edd3\" kind=\"function\">\n+ <name>reset_ebin_sums</name>\n+ </member>\n+ <member refid=\"ebin_8cpp_1a0e53b24a8f43d4ca9afcee637a2bf66a\" kind=\"function\">\n+ <name>pr_ebin</name>\n+ </member>\n </compound>\n- <compound refid=\"tests_2energydrifttracker_8cpp\" kind=\"file\">\n- <name>energydrifttracker.cpp</name>\n+ <compound refid=\"tests_2ebin_8cpp\" kind=\"file\">\n+ <name>ebin.cpp</name>\n </compound>\n <compound refid=\"energyoutput_8cpp\" kind=\"file\">\n <name>energyoutput.cpp</name>\n <member refid=\"energyoutput_8cpp_1ae702283029010214686db86ebefd064f\" kind=\"variable\">\n <name>conrmsd_nm</name>\n </member>\n <member refid=\"energyoutput_8cpp_1af9a5df1cc0f79e30cd549d9390190ae8\" kind=\"variable\">\n@@ -96866,62 +96308,35 @@\n <member refid=\"settletestrunners_8h_1a1c3e3e64bd28ea88fa2ca78148f17e38\" kind=\"define\">\n <name>GPU_SETTLE_SUPPORTED</name>\n </member>\n </compound>\n <compound refid=\"settletestrunners__gpu_8cpp\" kind=\"file\">\n <name>settletestrunners_gpu.cpp</name>\n </compound>\n- <compound refid=\"shake_8cpp\" kind=\"file\">\n- <name>shake.cpp</name>\n- </compound>\n- <compound refid=\"tests_2shake_8cpp\" kind=\"file\">\n- <name>shake.cpp</name>\n- </compound>\n- <compound refid=\"simulationsignal_8cpp\" kind=\"file\">\n- <name>simulationsignal.cpp</name>\n- </compound>\n- <compound refid=\"tests_2simulationsignal_8cpp\" kind=\"file\">\n- <name>simulationsignal.cpp</name>\n- </compound>\n- <compound refid=\"tests_2updategroupscog_8cpp\" kind=\"file\">\n- <name>updategroupscog.cpp</name>\n+ <compound refid=\"tests_2updategroups_8cpp\" kind=\"file\">\n+ <name>updategroups.cpp</name>\n </compound>\n- <compound refid=\"updategroupscog_8cpp\" kind=\"file\">\n- <name>updategroupscog.cpp</name>\n+ <compound refid=\"updategroups_8cpp\" kind=\"file\">\n+ <name>updategroups.cpp</name>\n </compound>\n <compound refid=\"watersystem_8h\" kind=\"file\">\n <name>watersystem.h</name>\n </compound>\n- <compound refid=\"tests_2wholemoleculetransform_8cpp\" kind=\"file\">\n- <name>wholemoleculetransform.cpp</name>\n- </compound>\n- <compound refid=\"wholemoleculetransform_8cpp\" kind=\"file\">\n- <name>wholemoleculetransform.cpp</name>\n- </compound>\n <compound refid=\"tgroup_8cpp\" kind=\"file\">\n <name>tgroup.cpp</name>\n <member refid=\"tgroup_8cpp_1a929fa811913497707b0e6c26a9e5f90f\" kind=\"function\">\n <name>sum_ekin</name>\n </member>\n </compound>\n <compound refid=\"tgroup_8h\" kind=\"file\">\n <name>tgroup.h</name>\n <member refid=\"tgroup_8h_1a1bbff5a4b7ef479ab93618f4185ea77a\" kind=\"function\">\n <name>sum_ekin</name>\n </member>\n </compound>\n- <compound refid=\"gromacs_2mdlib_2trajectory__writing_8cpp\" kind=\"file\">\n- <name>trajectory_writing.cpp</name>\n- <member refid=\"gromacs_2mdlib_2trajectory__writing_8cpp_1a4bea5f5cea08742a8c5fdeec55f76663\" kind=\"function\">\n- <name>do_md_trajectory_writing</name>\n- </member>\n- </compound>\n- <compound refid=\"programs_2mdrun_2tests_2trajectory__writing_8cpp\" kind=\"file\">\n- <name>trajectory_writing.cpp</name>\n- </compound>\n <compound refid=\"trajectory__writing_8h\" kind=\"file\">\n <name>trajectory_writing.h</name>\n <member refid=\"trajectory__writing_8h_1ac5103b82c853ff2f28708cd501568649\" kind=\"enum\">\n <name>EkindataState</name>\n </member>\n <member refid=\"trajectory__writing_8h_1ac5103b82c853ff2f28708cd501568649ac61bd16b5a4b0116254f503c2a93947d\" kind=\"enumvalue\">\n <name>NotUsed</name>\n@@ -97118,23 +96533,23 @@\n <member refid=\"update__vv_8h_1a0651e9a62ab3f26c47a449c665ebe23a\" kind=\"function\">\n <name>integrateVVFirstStep</name>\n </member>\n <member refid=\"update__vv_8h_1a73535f458b491a6e94ea3e7fec5146ff\" kind=\"function\">\n <name>integrateVVSecondStep</name>\n </member>\n </compound>\n- <compound refid=\"tests_2updategroups_8cpp\" kind=\"file\">\n- <name>updategroups.cpp</name>\n- </compound>\n- <compound refid=\"updategroups_8cpp\" kind=\"file\">\n- <name>updategroups.cpp</name>\n- </compound>\n <compound refid=\"updategroups_8h\" kind=\"file\">\n <name>updategroups.h</name>\n </compound>\n+ <compound refid=\"tests_2updategroupscog_8cpp\" kind=\"file\">\n+ <name>updategroupscog.cpp</name>\n+ </compound>\n+ <compound refid=\"updategroupscog_8cpp\" kind=\"file\">\n+ <name>updategroupscog.cpp</name>\n+ </compound>\n <compound refid=\"updategroupscog_8h\" kind=\"file\">\n <name>updategroupscog.h</name>\n </compound>\n <compound refid=\"vcm_8cpp\" kind=\"file\">\n <name>vcm.cpp</name>\n <member refid=\"vcm_8cpp_1ae28a47942148c5a7d3960cc7b88ce36d\" kind=\"function\">\n <name>enumValueToString</name>\n@@ -97205,14 +96620,20 @@\n <member refid=\"wall_8h_1a1115ad539d487137add026c12f41ec0d\" kind=\"function\">\n <name>make_wall_tables</name>\n </member>\n <member refid=\"wall_8h_1af022aa180f9fc027e9a76597dc6364b6\" kind=\"function\">\n <name>do_walls</name>\n </member>\n </compound>\n+ <compound refid=\"tests_2wholemoleculetransform_8cpp\" kind=\"file\">\n+ <name>wholemoleculetransform.cpp</name>\n+ </compound>\n+ <compound refid=\"wholemoleculetransform_8cpp\" kind=\"file\">\n+ <name>wholemoleculetransform.cpp</name>\n+ </compound>\n <compound refid=\"wholemoleculetransform_8h\" kind=\"file\">\n <name>wholemoleculetransform.h</name>\n </compound>\n <compound refid=\"isimulator_8h\" kind=\"file\">\n <name>isimulator.h</name>\n </compound>\n <compound refid=\"legacymdrunoptions_8cpp\" kind=\"file\">\n@@ -97238,110 +96659,17 @@\n </compound>\n <compound refid=\"membedholder_8cpp\" kind=\"file\">\n <name>membedholder.cpp</name>\n </compound>\n <compound refid=\"membedholder_8h\" kind=\"file\">\n <name>membedholder.h</name>\n </compound>\n- <compound refid=\"gromacs_2mdrun_2mimic_8cpp\" kind=\"file\">\n- <name>mimic.cpp</name>\n- </compound>\n- <compound refid=\"programs_2mdrun_2tests_2mimic_8cpp\" kind=\"file\">\n- <name>mimic.cpp</name>\n- </compound>\n- <compound refid=\"gromacs_2mdrun_2minimize_8cpp\" kind=\"file\">\n- <name>minimize.cpp</name>\n- <member refid=\"gromacs_2mdrun_2minimize_8cpp_1a582991203d60046972a17f6c13e75834\" kind=\"typedef\">\n- <name>em_state_t</name>\n- </member>\n- <member refid=\"gromacs_2mdrun_2minimize_8cpp_1af261d4a38f0f3fb248d2b19c32e285de\" kind=\"function\">\n- <name>print_em_start</name>\n- </member>\n- <member refid=\"gromacs_2mdrun_2minimize_8cpp_1a86531642cc5248fd492d0ea16ebb9e38\" kind=\"function\">\n- <name>em_time_end</name>\n- </member>\n- <member refid=\"gromacs_2mdrun_2minimize_8cpp_1a5e140c107e83745273ceaf34723462b6\" kind=\"function\">\n- <name>sp_header</name>\n- </member>\n- <member refid=\"gromacs_2mdrun_2minimize_8cpp_1a361b6af6297e6bf489fe1e2190b9fa1a\" kind=\"function\">\n- <name>warn_step</name>\n- </member>\n- <member refid=\"gromacs_2mdrun_2minimize_8cpp_1a8dce037127e94eb4996d877e88049778\" kind=\"function\">\n- <name>print_converged</name>\n- </member>\n- <member refid=\"gromacs_2mdrun_2minimize_8cpp_1a3b0d6970428583789ac2d3866db0d311\" kind=\"function\">\n- <name>get_f_norm_max</name>\n- </member>\n- <member refid=\"gromacs_2mdrun_2minimize_8cpp_1a23699473bd2831abaa740414edb895df\" kind=\"function\">\n- <name>get_state_f_norm_max</name>\n- </member>\n- <member refid=\"gromacs_2mdrun_2minimize_8cpp_1a728851a65abcc1210e4201c9ed73c92c\" kind=\"function\">\n- <name>init_em</name>\n- </member>\n- <member refid=\"gromacs_2mdrun_2minimize_8cpp_1a0c209570efe43a0eea4ea64e560a44f1\" kind=\"function\">\n- <name>finish_em</name>\n- </member>\n- <member refid=\"gromacs_2mdrun_2minimize_8cpp_1a6078fd3d5fc0591a5a214ce7ef69bc93\" kind=\"function\">\n- <name>swap_em_state</name>\n- </member>\n- <member refid=\"gromacs_2mdrun_2minimize_8cpp_1a5e0bc03996fcf464597dabc54a7ac81b\" kind=\"function\">\n- <name>write_em_traj</name>\n- </member>\n- <member refid=\"gromacs_2mdrun_2minimize_8cpp_1a110140afe658d2ca234147ae62c8e567\" kind=\"function\">\n- <name>do_em_step</name>\n- </member>\n- <member refid=\"gromacs_2mdrun_2minimize_8cpp_1a83013d1499621e7f55cb0996adcf1dde\" kind=\"function\">\n- <name>em_dd_partition_system</name>\n- </member>\n- <member refid=\"gromacs_2mdrun_2minimize_8cpp_1a806f015fd8c673d224fdbd5f4ed0c612\" kind=\"function\">\n- <name>reorder_partsum</name>\n- </member>\n- <member refid=\"gromacs_2mdrun_2minimize_8cpp_1a11905527ebdf5178023ac299ade77c44\" kind=\"function\">\n- <name>pr_beta</name>\n- </member>\n- </compound>\n- <compound refid=\"programs_2mdrun_2tests_2minimize_8cpp\" kind=\"file\">\n- <name>minimize.cpp</name>\n- </compound>\n <compound refid=\"minimize_8h\" kind=\"file\">\n <name>minimize.h</name>\n </compound>\n- <compound refid=\"gromacs_2mdrun_2replicaexchange_8cpp\" kind=\"file\">\n- <name>replicaexchange.cpp</name>\n- <member refid=\"gromacs_2mdrun_2replicaexchange_8cpp_1a4a056331eb6b07b989dba65973c4ebc9\" kind=\"define\">\n- <name>MSRANK</name>\n- </member>\n- <member refid=\"gromacs_2mdrun_2replicaexchange_8cpp_1a4496671c16420f61b0fa515e22721327\" kind=\"enum\">\n- <name>ReplicaExchangeType</name>\n- </member>\n- <member refid=\"gromacs_2mdrun_2replicaexchange_8cpp_1a4496671c16420f61b0fa515e22721327aee7a8e262285ed49ea1b4e4ae11525bd\" kind=\"enumvalue\">\n- <name>Temperature</name>\n- </member>\n- <member refid=\"gromacs_2mdrun_2replicaexchange_8cpp_1a4496671c16420f61b0fa515e22721327a04a7da3c5b04cad85da1eebb92315b8b\" kind=\"enumvalue\">\n- <name>Lambda</name>\n- </member>\n- <member refid=\"gromacs_2mdrun_2replicaexchange_8cpp_1a4496671c16420f61b0fa515e22721327a02f089ffaca3e8efe9b989c4f95312cf\" kind=\"enumvalue\">\n- <name>EndSingle</name>\n- </member>\n- <member refid=\"gromacs_2mdrun_2replicaexchange_8cpp_1a4496671c16420f61b0fa515e22721327adb7ad77ed23f51a4458d9ecfbd66c394\" kind=\"enumvalue\">\n- <name>TemperatureLambda</name>\n- </member>\n- <member refid=\"gromacs_2mdrun_2replicaexchange_8cpp_1a4496671c16420f61b0fa515e22721327ae93f994f01c537c4e2f7d8528c3eb5e9\" kind=\"enumvalue\">\n- <name>Count</name>\n- </member>\n- <member refid=\"gromacs_2mdrun_2replicaexchange_8cpp_1a2d93a4cbce2ecbf52299220907da5024\" kind=\"variable\">\n- <name>c_probabilityCutoff</name>\n- </member>\n- <member refid=\"gromacs_2mdrun_2replicaexchange_8cpp_1a2d5665d7bd8c72d4786f0accbf3f4c6e\" kind=\"function\">\n- <name>enumValueToString</name>\n- </member>\n- </compound>\n- <compound refid=\"programs_2mdrun_2tests_2replicaexchange_8cpp\" kind=\"file\">\n- <name>replicaexchange.cpp</name>\n- </compound>\n <compound refid=\"replicaexchange_8h\" kind=\"file\">\n <name>replicaexchange.h</name>\n <member refid=\"replicaexchange_8h_1a12f6746a7f3217bb03e136d3699dd9a6\" kind=\"typedef\">\n <name>gmx_repl_ex_t</name>\n </member>\n <member refid=\"replicaexchange_8h_1a75236ca035801bc93b886e9903b97352\" kind=\"function\">\n <name>init_replica_exchange</name>\n@@ -97349,23 +96677,14 @@\n <member refid=\"replicaexchange_8h_1ac41f0901405f89de07aacb0a9ffa4833\" kind=\"function\">\n <name>replica_exchange</name>\n </member>\n <member refid=\"replicaexchange_8h_1ac242f2189cc51aa6ffb4a1b5768eab7d\" kind=\"function\">\n <name>print_replica_exchange_statistics</name>\n </member>\n </compound>\n- <compound refid=\"gromacs_2mdrun_2rerun_8cpp\" kind=\"file\">\n- <name>rerun.cpp</name>\n- <member refid=\"gromacs_2mdrun_2rerun_8cpp_1a3a61805a1314c7094d6985f312b796d3\" kind=\"function\">\n- <name>prepareRerunState</name>\n- </member>\n- </compound>\n- <compound refid=\"programs_2mdrun_2tests_2rerun_8cpp\" kind=\"file\">\n- <name>rerun.cpp</name>\n- </compound>\n <compound refid=\"runner_8cpp\" kind=\"file\">\n <name>runner.cpp</name>\n <member refid=\"runner_8cpp_1aa4b15c064f765093c1c3b0e45a18aa98\" kind=\"function\">\n <name>prepare_verlet_scheme</name>\n </member>\n <member refid=\"runner_8cpp_1ae0621a7f7cf0f5acb28130cd789fa94d\" kind=\"function\">\n <name>override_nsteps_cmdline</name>\n@@ -97460,20 +96779,14 @@\n </compound>\n <compound refid=\"simulatorbuilder_8h\" kind=\"file\">\n <name>simulatorbuilder.h</name>\n </compound>\n <compound refid=\"tpi_8cpp\" kind=\"file\">\n <name>tpi.cpp</name>\n </compound>\n- <compound refid=\"gromacs_2mdrunutility_2freeenergy_8cpp\" kind=\"file\">\n- <name>freeenergy.cpp</name>\n- </compound>\n- <compound refid=\"programs_2mdrun_2tests_2freeenergy_8cpp\" kind=\"file\">\n- <name>freeenergy.cpp</name>\n- </compound>\n <compound refid=\"freeenergy_8h\" kind=\"file\">\n <name>freeenergy.h</name>\n </compound>\n <compound refid=\"handlerestart_8cpp\" kind=\"file\">\n <name>handlerestart.cpp</name>\n </compound>\n <compound refid=\"handlerestart_8h\" kind=\"file\">\n@@ -97490,59 +96803,14 @@\n </compound>\n <compound refid=\"mdmodulesnotifiers_8cpp\" kind=\"file\">\n <name>mdmodulesnotifiers.cpp</name>\n </compound>\n <compound refid=\"mdmodulesnotifiers_8h\" kind=\"file\">\n <name>mdmodulesnotifiers.h</name>\n </compound>\n- <compound refid=\"gromacs_2mdrunutility_2multisim_8cpp\" kind=\"file\">\n- <name>multisim.cpp</name>\n- <member refid=\"gromacs_2mdrunutility_2multisim_8cpp_1a9bc33f1bfdd6a67539c03c386675ec55\" kind=\"function\">\n- <name>buildMultiSimulation</name>\n- </member>\n- <member refid=\"gromacs_2mdrunutility_2multisim_8cpp_1a85fa9415f00538cfd7755beed8f1a539\" kind=\"function\">\n- <name>gmx_sumd_sim</name>\n- </member>\n- <member refid=\"gromacs_2mdrunutility_2multisim_8cpp_1ae31427d3c05b4907656dcbd7f742634a\" kind=\"function\">\n- <name>gmx_sumf_sim</name>\n- </member>\n- <member refid=\"gromacs_2mdrunutility_2multisim_8cpp_1a989960dd828329d0839bf94ec013a9bb\" kind=\"function\">\n- <name>gmx_sumi_sim</name>\n- </member>\n- <member refid=\"gromacs_2mdrunutility_2multisim_8cpp_1a199f31c429eb1dc6cc601dbd74488eb7\" kind=\"function\">\n- <name>gmx_sumli_sim</name>\n- </member>\n- <member refid=\"gromacs_2mdrunutility_2multisim_8cpp_1ae0afb120203682679347d7b3718605b0\" kind=\"function\">\n- <name>gatherIntFromMultiSimulation</name>\n- </member>\n- <member refid=\"gromacs_2mdrunutility_2multisim_8cpp_1a16d445ea4c55a9b5cd3b9cd953e017a9\" kind=\"function\">\n- <name>check_multi_int</name>\n- </member>\n- <member refid=\"gromacs_2mdrunutility_2multisim_8cpp_1a0f69e7bcf56e37831126641007ce4362\" kind=\"function\">\n- <name>check_multi_int64</name>\n- </member>\n- <member refid=\"gromacs_2mdrunutility_2multisim_8cpp_1ac27fe007c9b401fca922e89fb11dc96c\" kind=\"function\">\n- <name>findIsSimulationMainRank</name>\n- </member>\n- <member refid=\"gromacs_2mdrunutility_2multisim_8cpp_1aff9d4943e78a0086438526368b2133dc\" kind=\"function\">\n- <name>isMainSim</name>\n- </member>\n- <member refid=\"gromacs_2mdrunutility_2multisim_8cpp_1ac8f3867edac2993d979225d201e5a996\" kind=\"function\">\n- <name>isMainSimMainRank</name>\n- </member>\n- <member refid=\"gromacs_2mdrunutility_2multisim_8cpp_1ab2261dce5a5aa7d89a13393efffd893f\" kind=\"function\">\n- <name>multisim_int_all_are_equal</name>\n- </member>\n- <member refid=\"gromacs_2mdrunutility_2multisim_8cpp_1ae2cdce7997dc624cd74e1f998d89a1ee\" kind=\"function\">\n- <name>logInitialMultisimStatus</name>\n- </member>\n- </compound>\n- <compound refid=\"programs_2mdrun_2tests_2multisim_8cpp\" kind=\"file\">\n- <name>multisim.cpp</name>\n- </compound>\n <compound refid=\"multisim_8h\" kind=\"file\">\n <name>multisim.h</name>\n <member refid=\"multisim_8h_1a74cdc389c10c53d3b24f8efc945c61a9\" kind=\"define\">\n <name>gmx_sum_sim</name>\n </member>\n <member refid=\"multisim_8h_1a9bc33f1bfdd6a67539c03c386675ec55\" kind=\"function\">\n <name>buildMultiSimulation</name>\n@@ -97835,20 +97103,14 @@\n <member refid=\"fcdata_8h_1ad173eebb54c6ffcba49ac271aa328702\" kind=\"typedef\">\n <name>rvec5</name>\n </member>\n <member refid=\"fcdata_8h_1aa2e4c34fa2d016a33606dd6984d243a8\" kind=\"typedef\">\n <name>t_disresdata</name>\n </member>\n </compound>\n- <compound refid=\"forcebuffers_8cpp\" kind=\"file\">\n- <name>forcebuffers.cpp</name>\n- </compound>\n- <compound refid=\"tests_2forcebuffers_8cpp\" kind=\"file\">\n- <name>forcebuffers.cpp</name>\n- </compound>\n <compound refid=\"forcebuffers_8h\" kind=\"file\">\n <name>forcebuffers.h</name>\n </compound>\n <compound refid=\"forceoutput_8h\" kind=\"file\">\n <name>forceoutput.h</name>\n </compound>\n <compound refid=\"group_8cpp\" kind=\"file\">\n@@ -98276,38 +97538,26 @@\n <member refid=\"mdatom_8h_1a501fde7d06a42c4b57d475b1afc41816\" kind=\"typedef\">\n <name>t_mdatoms</name>\n </member>\n </compound>\n <compound refid=\"mdrunoptions_8h\" kind=\"file\">\n <name>mdrunoptions.h</name>\n </compound>\n- <compound refid=\"multipletimestepping_8cpp\" kind=\"file\">\n- <name>multipletimestepping.cpp</name>\n- </compound>\n- <compound refid=\"tests_2multipletimestepping_8cpp\" kind=\"file\">\n- <name>multipletimestepping.cpp</name>\n- </compound>\n <compound refid=\"multipletimestepping_8h\" kind=\"file\">\n <name>multipletimestepping.h</name>\n </compound>\n <compound refid=\"nblist_8h\" kind=\"file\">\n <name>nblist.h</name>\n </compound>\n <compound refid=\"observableshistory_8cpp\" kind=\"file\">\n <name>observableshistory.cpp</name>\n </compound>\n <compound refid=\"observableshistory_8h\" kind=\"file\">\n <name>observableshistory.h</name>\n </compound>\n- <compound refid=\"observablesreducer_8cpp\" kind=\"file\">\n- <name>observablesreducer.cpp</name>\n- </compound>\n- <compound refid=\"tests_2observablesreducer_8cpp\" kind=\"file\">\n- <name>observablesreducer.cpp</name>\n- </compound>\n <compound refid=\"observablesreducer_8h\" kind=\"file\">\n <name>observablesreducer.h</name>\n </compound>\n <compound refid=\"pull__params_8h\" kind=\"file\">\n <name>pull_params.h</name>\n </compound>\n <compound refid=\"pullhistory_8h\" kind=\"file\">\n@@ -98492,14 +97742,32 @@\n <member refid=\"swaphistory_8h_1a9a3872a2803189eaef2cd341e21d7b49\" kind=\"typedef\">\n <name>swaphistory_t</name>\n </member>\n </compound>\n <compound refid=\"enerdata_8cpp\" kind=\"file\">\n <name>enerdata.cpp</name>\n </compound>\n+ <compound refid=\"forcebuffers_8cpp\" kind=\"file\">\n+ <name>forcebuffers.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2forcebuffers_8cpp\" kind=\"file\">\n+ <name>forcebuffers.cpp</name>\n+ </compound>\n+ <compound refid=\"multipletimestepping_8cpp\" kind=\"file\">\n+ <name>multipletimestepping.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2multipletimestepping_8cpp\" kind=\"file\">\n+ <name>multipletimestepping.cpp</name>\n+ </compound>\n+ <compound refid=\"observablesreducer_8cpp\" kind=\"file\">\n+ <name>observablesreducer.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2observablesreducer_8cpp\" kind=\"file\">\n+ <name>observablesreducer.cpp</name>\n+ </compound>\n <compound refid=\"threaded__force__buffer_8cpp\" kind=\"file\">\n <name>threaded_force_buffer.cpp</name>\n </compound>\n <compound refid=\"threaded__force__buffer_8h\" kind=\"file\">\n <name>threaded_force_buffer.h</name>\n </compound>\n <compound refid=\"communicator_8cpp\" kind=\"file\">\n@@ -98507,86 +97775,14 @@\n </compound>\n <compound refid=\"communicator_8h\" kind=\"file\">\n <name>communicator.h</name>\n </compound>\n <compound refid=\"communicator__stub_8cpp\" kind=\"file\">\n <name>communicator_stub.cpp</name>\n </compound>\n- <compound refid=\"math_2utilities_8cpp\" kind=\"file\">\n- <name>utilities.cpp</name>\n- <member refid=\"math_2utilities_8cpp_1a7afe8845680ffc6114c5c9e2ad8b2b2f\" kind=\"function\">\n- <name>gmx_within_tol</name>\n- </member>\n- <member refid=\"math_2utilities_8cpp_1a9273cc4767e2ed010fa467146b4dae1b\" kind=\"function\">\n- <name>gmx_numzero</name>\n- </member>\n- <member refid=\"math_2utilities_8cpp_1a9725aef965535877de71f30fb100ebb1\" kind=\"function\">\n- <name>check_int_multiply_for_overflow</name>\n- </member>\n- <member refid=\"math_2utilities_8cpp_1af6675d24ca9e67e919812680ee2d0ea9\" kind=\"function\">\n- <name>gmx_feenableexcept</name>\n- </member>\n- <member refid=\"math_2utilities_8cpp_1a193723fbd35bf265e210c8bff4228412\" kind=\"function\">\n- <name>gmx_fedisableexcept</name>\n- </member>\n- <member refid=\"math_2utilities_8cpp_1aedcd399b089c89c5859f3f1aaadfd8cd\" kind=\"function\">\n- <name>gmxShouldEnableFPExceptions</name>\n- </member>\n- </compound>\n- <compound refid=\"mimic_2utilities_8cpp\" kind=\"file\">\n- <name>utilities.cpp</name>\n- <member refid=\"mimic_2utilities_8cpp_1ac8c92f4d2b6d6276c25ae95682de13aa\" kind=\"function\">\n- <name>genQmmmIndices</name>\n- </member>\n- </compound>\n- <compound refid=\"api_2legacy_2include_2gromacs_2math_2utilities_8h\" kind=\"file\">\n- <name>utilities.h</name>\n- <member refid=\"api_2legacy_2include_2gromacs_2math_2utilities_8h_1a1ec29a11264be6ff399bb9409b7e6e69\" kind=\"enum\">\n- <name>MathOptimization</name>\n- </member>\n- <member refid=\"api_2legacy_2include_2gromacs_2math_2utilities_8h_1a1ec29a11264be6ff399bb9409b7e6e69ac6eea0560cd6f377e78dff2c85cc9122\" kind=\"enumvalue\">\n- <name>Safe</name>\n- </member>\n- <member refid=\"api_2legacy_2include_2gromacs_2math_2utilities_8h_1a1ec29a11264be6ff399bb9409b7e6e69ad3d57868b6ff9839eff631d2cc8acbce\" kind=\"enumvalue\">\n- <name>Unsafe</name>\n- </member>\n- <member refid=\"api_2legacy_2include_2gromacs_2math_2utilities_8h_1a7afe8845680ffc6114c5c9e2ad8b2b2f\" kind=\"function\">\n- <name>gmx_within_tol</name>\n- </member>\n- <member refid=\"api_2legacy_2include_2gromacs_2math_2utilities_8h_1a9273cc4767e2ed010fa467146b4dae1b\" kind=\"function\">\n- <name>gmx_numzero</name>\n- </member>\n- <member refid=\"api_2legacy_2include_2gromacs_2math_2utilities_8h_1a9725aef965535877de71f30fb100ebb1\" kind=\"function\">\n- <name>check_int_multiply_for_overflow</name>\n- </member>\n- <member refid=\"api_2legacy_2include_2gromacs_2math_2utilities_8h_1af6675d24ca9e67e919812680ee2d0ea9\" kind=\"function\">\n- <name>gmx_feenableexcept</name>\n- </member>\n- <member refid=\"api_2legacy_2include_2gromacs_2math_2utilities_8h_1a193723fbd35bf265e210c8bff4228412\" kind=\"function\">\n- <name>gmx_fedisableexcept</name>\n- </member>\n- <member refid=\"api_2legacy_2include_2gromacs_2math_2utilities_8h_1aedcd399b089c89c5859f3f1aaadfd8cd\" kind=\"function\">\n- <name>gmxShouldEnableFPExceptions</name>\n- </member>\n- </compound>\n- <compound refid=\"src_2gromacs_2listed__forces_2utilities_8h\" kind=\"file\">\n- <name>utilities.h</name>\n- <member refid=\"src_2gromacs_2listed__forces_2utilities_8h_1aba08e75fc4e249fb9ee806cf08781ff5\" kind=\"function\">\n- <name>ftypeIsListedPotential</name>\n- </member>\n- <member refid=\"src_2gromacs_2listed__forces_2utilities_8h_1a02435a07d79c82f6d260d8a2dcc82b90\" kind=\"function\">\n- <name>ftype_is_bonded_potential</name>\n- </member>\n- </compound>\n- <compound refid=\"src_2gromacs_2mimic_2utilities_8h\" kind=\"file\">\n- <name>utilities.h</name>\n- <member refid=\"src_2gromacs_2mimic_2utilities_8h_1ac8c92f4d2b6d6276c25ae95682de13aa\" kind=\"function\">\n- <name>genQmmmIndices</name>\n- </member>\n- </compound>\n <compound refid=\"andersentemperaturecoupling_8cpp\" kind=\"file\">\n <name>andersentemperaturecoupling.cpp</name>\n </compound>\n <compound refid=\"andersentemperaturecoupling_8h\" kind=\"file\">\n <name>andersentemperaturecoupling.h</name>\n </compound>\n <compound refid=\"checkpointhelper_8cpp\" kind=\"file\">\n@@ -99824,29 +99020,14 @@\n <member refid=\"nbnxm__ocl__types_8h_1ac25d3305b20adbcba038d1b0c71c9787a2cae5392fcd51a798cd5acf13c7aaa04\" kind=\"enumvalue\">\n <name>epruneRolling</name>\n </member>\n <member refid=\"nbnxm__ocl__types_8h_1ac25d3305b20adbcba038d1b0c71c9787af63fe644ad195c8f8b61837b6426c701\" kind=\"enumvalue\">\n <name>ePruneNR</name>\n </member>\n </compound>\n- <compound refid=\"pairlist_8cpp\" kind=\"file\">\n- <name>pairlist.cpp</name>\n- <member refid=\"pairlist_8cpp_1ad2c916f0430c8d399b770b199b7f627d\" kind=\"define\">\n- <name>PRUNE_LIST_CPU_ONE</name>\n- </member>\n- <member refid=\"pairlist_8cpp_1af0cdf2cec51c5eb2f62d3ce6cf515d14\" kind=\"define\">\n- <name>PRUNE_LIST_CPU_ALL</name>\n- </member>\n- <member refid=\"pairlist_8cpp_1a41d2a4c723e728aa374bff96917a2a69\" kind=\"define\">\n- <name>NBNXN_REFCODE</name>\n- </member>\n- </compound>\n- <compound refid=\"tests_2pairlist_8cpp\" kind=\"file\">\n- <name>pairlist.cpp</name>\n- </compound>\n <compound refid=\"pairlist_8h\" kind=\"file\">\n <name>pairlist.h</name>\n <member refid=\"pairlist_8h_1a5c5eb76c6c6759e6484311bad1f61cf4\" kind=\"define\">\n <name>NBNXN_CI_SHIFT</name>\n </member>\n <member refid=\"pairlist_8h_1a06e75dfd0236de1c43c4d40a52ddf7b5\" kind=\"define\">\n <name>NBNXN_CI_DO_LJ</name>\n@@ -100001,14 +99182,29 @@\n </compound>\n <compound refid=\"kernel__test_8cpp\" kind=\"file\">\n <name>kernel_test.cpp</name>\n </compound>\n <compound refid=\"kernelsetup_8cpp\" kind=\"file\">\n <name>kernelsetup.cpp</name>\n </compound>\n+ <compound refid=\"pairlist_8cpp\" kind=\"file\">\n+ <name>pairlist.cpp</name>\n+ <member refid=\"pairlist_8cpp_1ad2c916f0430c8d399b770b199b7f627d\" kind=\"define\">\n+ <name>PRUNE_LIST_CPU_ONE</name>\n+ </member>\n+ <member refid=\"pairlist_8cpp_1af0cdf2cec51c5eb2f62d3ce6cf515d14\" kind=\"define\">\n+ <name>PRUNE_LIST_CPU_ALL</name>\n+ </member>\n+ <member refid=\"pairlist_8cpp_1a41d2a4c723e728aa374bff96917a2a69\" kind=\"define\">\n+ <name>NBNXN_REFCODE</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"tests_2pairlist_8cpp\" kind=\"file\">\n+ <name>pairlist.cpp</name>\n+ </compound>\n <compound refid=\"simd__energy__accumulator_8cpp\" kind=\"file\">\n <name>simd_energy_accumulator.cpp</name>\n </compound>\n <compound refid=\"tests_2simd__energy__accumulator_8cpp\" kind=\"file\">\n <name>simd_energy_accumulator.cpp</name>\n </compound>\n <compound refid=\"spc81__coords_8h\" kind=\"file\">\n@@ -100097,19 +99293,19 @@\n </compound>\n <compound refid=\"behaviorcollection_8cpp\" kind=\"file\">\n <name>behaviorcollection.cpp</name>\n </compound>\n <compound refid=\"behaviorcollection_8h\" kind=\"file\">\n <name>behaviorcollection.h</name>\n </compound>\n- <compound refid=\"filenameoption_8cpp\" kind=\"file\">\n- <name>filenameoption.cpp</name>\n+ <compound refid=\"filenameoptionmanager_8cpp\" kind=\"file\">\n+ <name>filenameoptionmanager.cpp</name>\n </compound>\n- <compound refid=\"tests_2filenameoption_8cpp\" kind=\"file\">\n- <name>filenameoption.cpp</name>\n+ <compound refid=\"tests_2filenameoptionmanager_8cpp\" kind=\"file\">\n+ <name>filenameoptionmanager.cpp</name>\n </compound>\n <compound refid=\"filenameoptionstorage_8h\" kind=\"file\">\n <name>filenameoptionstorage.h</name>\n </compound>\n <compound refid=\"isectionstorage_8h\" kind=\"file\">\n <name>isectionstorage.h</name>\n </compound>\n@@ -100148,19 +99344,19 @@\n </compound>\n <compound refid=\"repeatingsection_8h\" kind=\"file\">\n <name>repeatingsection.h</name>\n </compound>\n <compound refid=\"abstractoptionstorage_8cpp\" kind=\"file\">\n <name>abstractoptionstorage.cpp</name>\n </compound>\n- <compound refid=\"filenameoptionmanager_8cpp\" kind=\"file\">\n- <name>filenameoptionmanager.cpp</name>\n+ <compound refid=\"filenameoption_8cpp\" kind=\"file\">\n+ <name>filenameoption.cpp</name>\n </compound>\n- <compound refid=\"tests_2filenameoptionmanager_8cpp\" kind=\"file\">\n- <name>filenameoptionmanager.cpp</name>\n+ <compound refid=\"tests_2filenameoption_8cpp\" kind=\"file\">\n+ <name>filenameoption.cpp</name>\n </compound>\n <compound refid=\"option_8cpp\" kind=\"file\">\n <name>option.cpp</name>\n </compound>\n <compound refid=\"repeatingsection_8cpp\" kind=\"file\">\n <name>repeatingsection.cpp</name>\n </compound>\n@@ -100346,14 +99542,92 @@\n <member refid=\"rmpbc_8h_1a38aa31db2a91c22f5c7cbc48dfa4e50e\" kind=\"function\">\n <name>gmx_rmpbc_trxfr</name>\n </member>\n <member refid=\"rmpbc_8h_1a4e2e91b8082ca3ff1f0e855c1117fd03\" kind=\"function\">\n <name>rm_gropbc</name>\n </member>\n </compound>\n+ <compound refid=\"mshift_8cpp\" kind=\"file\">\n+ <name>mshift.cpp</name>\n+ <member refid=\"mshift_8cpp_1ad964a3f8c753d6ff74ed62496c8d3193\" kind=\"define\">\n+ <name>GCHECK</name>\n+ </member>\n+ <member refid=\"mshift_8cpp_1aa6dd05891d05cc30dee1096497a73109\" kind=\"function\">\n+ <name>mk_igraph</name>\n+ </member>\n+ <member refid=\"mshift_8cpp_1ac0060106b6f75c7491d76a73e33f5e43\" kind=\"function\">\n+ <name>g_error</name>\n+ </member>\n+ <member refid=\"mshift_8cpp_1ab9a64654fca362ee70c889e286117a64\" kind=\"function\">\n+ <name>p_graph</name>\n+ </member>\n+ <member refid=\"mshift_8cpp_1a40ea4497406b5c8665a23631625504ad\" kind=\"function\">\n+ <name>convertGraph</name>\n+ </member>\n+ <member refid=\"mshift_8cpp_1ab7da45577478c69d6b58ecd7c8d88fc1\" kind=\"function\">\n+ <name>determine_graph_parts</name>\n+ </member>\n+ <member refid=\"mshift_8cpp_1ab046cdae63528be599af4b4de843d0a9\" kind=\"function\">\n+ <name>mk_graph_ilist</name>\n+ </member>\n+ <member refid=\"mshift_8cpp_1abb80ca2d810b8e4c81002752308ebf64\" kind=\"function\">\n+ <name>mk_graph_moltype</name>\n+ </member>\n+ <member refid=\"mshift_8cpp_1a25151935ed0dd8dd8469fd82f1ea8af8\" kind=\"function\">\n+ <name>mk_graph</name>\n+ </member>\n+ <member refid=\"mshift_8cpp_1a8e9817c5a5f2ac5c3b69089de459f0b1\" kind=\"function\">\n+ <name>mk_graph</name>\n+ </member>\n+ <member refid=\"mshift_8cpp_1ac00868208221cc735eb05897cb4e149e\" kind=\"function\">\n+ <name>mk_graph</name>\n+ </member>\n+ <member refid=\"mshift_8cpp_1a473491dbf5a7b57bc73d0feea44ab4f0\" kind=\"function\">\n+ <name>done_graph</name>\n+ </member>\n+ <member refid=\"mshift_8cpp_1a9b3d35280e19c42f064e9f0bbe1958ec\" kind=\"function\">\n+ <name>mk_1shift_tric</name>\n+ </member>\n+ <member refid=\"mshift_8cpp_1a26ae1414bab0c82044576dfdae92aef4\" kind=\"function\">\n+ <name>mk_1shift</name>\n+ </member>\n+ <member refid=\"mshift_8cpp_1a918629bdfa845adc6d1fbb74e54c3412\" kind=\"function\">\n+ <name>mk_1shift_screw</name>\n+ </member>\n+ <member refid=\"mshift_8cpp_1aaba27c056b7938c6a0775ea443953003\" kind=\"function\">\n+ <name>mk_grey</name>\n+ </member>\n+ <member refid=\"mshift_8cpp_1adb4c03ba0a1185f53f0a2c4973b61521\" kind=\"function\">\n+ <name>first_colour</name>\n+ </member>\n+ <member refid=\"mshift_8cpp_1a14216b10e25bebb0179445c71a580545\" kind=\"function\">\n+ <name>maxEdgeLength</name>\n+ </member>\n+ <member refid=\"mshift_8cpp_1aeeff54c7e8a3ac8029b0429cf57efbd4\" kind=\"function\">\n+ <name>mk_mshift</name>\n+ </member>\n+ <member refid=\"mshift_8cpp_1a4ca6305b4617993be02ff5f4fe0c47da\" kind=\"function\">\n+ <name>shift_x</name>\n+ </member>\n+ <member refid=\"mshift_8cpp_1a7b982ff0c9ad701a13a5b02c485ed644\" kind=\"function\">\n+ <name>shift_self</name>\n+ </member>\n+ <member refid=\"mshift_8cpp_1a263491f8215ebfb3f4bdf24c220198be\" kind=\"function\">\n+ <name>shift_self</name>\n+ </member>\n+ <member refid=\"mshift_8cpp_1a792546657709ffd253406ee59767e7f6\" kind=\"function\">\n+ <name>unshift_x</name>\n+ </member>\n+ <member refid=\"mshift_8cpp_1a90e20cd98356ad19d61bdd21eae2e53b\" kind=\"function\">\n+ <name>unshift_self</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"tests_2mshift_8cpp\" kind=\"file\">\n+ <name>mshift.cpp</name>\n+ </compound>\n <compound refid=\"pbc_8cpp\" kind=\"file\">\n <name>pbc.cpp</name>\n <member refid=\"pbc_8cpp_1afb730582952b7ceec73d7dc9bf7bef39\" kind=\"enum\">\n <name/>\n </member>\n <member refid=\"pbc_8cpp_1afb730582952b7ceec73d7dc9bf7bef39af2b844981d774b134182c86882d3e913\" kind=\"enumvalue\">\n <name>epbcdxRECTANGULAR</name>\n@@ -100487,20 +99761,14 @@\n </compound>\n <compound refid=\"pbc__simd_8cpp\" kind=\"file\">\n <name>pbc_simd.cpp</name>\n <member refid=\"pbc__simd_8cpp_1aee24df3284f90cb78860cfdaab7089ab\" kind=\"function\">\n <name>set_pbc_simd</name>\n </member>\n </compound>\n- <compound refid=\"pbcenums_8cpp\" kind=\"file\">\n- <name>pbcenums.cpp</name>\n- </compound>\n- <compound refid=\"tests_2pbcenums_8cpp\" kind=\"file\">\n- <name>pbcenums.cpp</name>\n- </compound>\n <compound refid=\"pbcmethods_8cpp\" kind=\"file\">\n <name>pbcmethods.cpp</name>\n <member refid=\"pbcmethods_8cpp_1a52f8059b0986fb05e15fd0035fdc6a2b\" kind=\"function\">\n <name>calc_pbc_cluster</name>\n </member>\n <member refid=\"pbcmethods_8cpp_1a8ec2afb0ca5771a6cdf44732d633d96f\" kind=\"function\">\n <name>put_molecule_com_in_box</name>\n@@ -100544,91 +99812,19 @@\n </compound>\n <compound refid=\"com_8cpp\" kind=\"file\">\n <name>com.cpp</name>\n </compound>\n <compound refid=\"tests_2com_8cpp\" kind=\"file\">\n <name>com.cpp</name>\n </compound>\n- <compound refid=\"mshift_8cpp\" kind=\"file\">\n- <name>mshift.cpp</name>\n- <member refid=\"mshift_8cpp_1ad964a3f8c753d6ff74ed62496c8d3193\" kind=\"define\">\n- <name>GCHECK</name>\n- </member>\n- <member refid=\"mshift_8cpp_1aa6dd05891d05cc30dee1096497a73109\" kind=\"function\">\n- <name>mk_igraph</name>\n- </member>\n- <member refid=\"mshift_8cpp_1ac0060106b6f75c7491d76a73e33f5e43\" kind=\"function\">\n- <name>g_error</name>\n- </member>\n- <member refid=\"mshift_8cpp_1ab9a64654fca362ee70c889e286117a64\" kind=\"function\">\n- <name>p_graph</name>\n- </member>\n- <member refid=\"mshift_8cpp_1a40ea4497406b5c8665a23631625504ad\" kind=\"function\">\n- <name>convertGraph</name>\n- </member>\n- <member refid=\"mshift_8cpp_1ab7da45577478c69d6b58ecd7c8d88fc1\" kind=\"function\">\n- <name>determine_graph_parts</name>\n- </member>\n- <member refid=\"mshift_8cpp_1ab046cdae63528be599af4b4de843d0a9\" kind=\"function\">\n- <name>mk_graph_ilist</name>\n- </member>\n- <member refid=\"mshift_8cpp_1abb80ca2d810b8e4c81002752308ebf64\" kind=\"function\">\n- <name>mk_graph_moltype</name>\n- </member>\n- <member refid=\"mshift_8cpp_1a25151935ed0dd8dd8469fd82f1ea8af8\" kind=\"function\">\n- <name>mk_graph</name>\n- </member>\n- <member refid=\"mshift_8cpp_1a8e9817c5a5f2ac5c3b69089de459f0b1\" kind=\"function\">\n- <name>mk_graph</name>\n- </member>\n- <member refid=\"mshift_8cpp_1ac00868208221cc735eb05897cb4e149e\" kind=\"function\">\n- <name>mk_graph</name>\n- </member>\n- <member refid=\"mshift_8cpp_1a473491dbf5a7b57bc73d0feea44ab4f0\" kind=\"function\">\n- <name>done_graph</name>\n- </member>\n- <member refid=\"mshift_8cpp_1a9b3d35280e19c42f064e9f0bbe1958ec\" kind=\"function\">\n- <name>mk_1shift_tric</name>\n- </member>\n- <member refid=\"mshift_8cpp_1a26ae1414bab0c82044576dfdae92aef4\" kind=\"function\">\n- <name>mk_1shift</name>\n- </member>\n- <member refid=\"mshift_8cpp_1a918629bdfa845adc6d1fbb74e54c3412\" kind=\"function\">\n- <name>mk_1shift_screw</name>\n- </member>\n- <member refid=\"mshift_8cpp_1aaba27c056b7938c6a0775ea443953003\" kind=\"function\">\n- <name>mk_grey</name>\n- </member>\n- <member refid=\"mshift_8cpp_1adb4c03ba0a1185f53f0a2c4973b61521\" kind=\"function\">\n- <name>first_colour</name>\n- </member>\n- <member refid=\"mshift_8cpp_1a14216b10e25bebb0179445c71a580545\" kind=\"function\">\n- <name>maxEdgeLength</name>\n- </member>\n- <member refid=\"mshift_8cpp_1aeeff54c7e8a3ac8029b0429cf57efbd4\" kind=\"function\">\n- <name>mk_mshift</name>\n- </member>\n- <member refid=\"mshift_8cpp_1a4ca6305b4617993be02ff5f4fe0c47da\" kind=\"function\">\n- <name>shift_x</name>\n- </member>\n- <member refid=\"mshift_8cpp_1a7b982ff0c9ad701a13a5b02c485ed644\" kind=\"function\">\n- <name>shift_self</name>\n- </member>\n- <member refid=\"mshift_8cpp_1a263491f8215ebfb3f4bdf24c220198be\" kind=\"function\">\n- <name>shift_self</name>\n- </member>\n- <member refid=\"mshift_8cpp_1a792546657709ffd253406ee59767e7f6\" kind=\"function\">\n- <name>unshift_x</name>\n- </member>\n- <member refid=\"mshift_8cpp_1a90e20cd98356ad19d61bdd21eae2e53b\" kind=\"function\">\n- <name>unshift_self</name>\n- </member>\n+ <compound refid=\"pbcenums_8cpp\" kind=\"file\">\n+ <name>pbcenums.cpp</name>\n </compound>\n- <compound refid=\"tests_2mshift_8cpp\" kind=\"file\">\n- <name>mshift.cpp</name>\n+ <compound refid=\"tests_2pbcenums_8cpp\" kind=\"file\">\n+ <name>pbcenums.cpp</name>\n </compound>\n <compound refid=\"pull_8h\" kind=\"file\">\n <name>pull.h</name>\n <member refid=\"pull_8h_1a98f772136c45528b8d405dd8e13d00b0\" kind=\"variable\">\n <name>c_pullGroupPbcMargin</name>\n </member>\n <member refid=\"pull_8h_1ae5981861a54303677a7841cb8146ad1b\" kind=\"variable\">\n@@ -100811,236 +100007,14 @@\n <member refid=\"pull__internal_8h_1ac60670d3d3d71942793df19f788f11f2\" kind=\"function\">\n <name>setPrevStepPullComFromState</name>\n </member>\n <member refid=\"pull__internal_8h_1a528c09b9706d79a41c12c489832df13a\" kind=\"function\">\n <name>allocStatePrevStepPullCom</name>\n </member>\n </compound>\n- <compound refid=\"gromacs_2pulling_2pull__rotation_8cpp\" kind=\"file\">\n- <name>pull_rotation.cpp</name>\n- <member refid=\"gromacs_2pulling_2pull__rotation_8cpp_1a93e7c8a1443894a56eaeaff166d88f1e\" kind=\"define\">\n- <name>WEIGHT_MIN</name>\n- </member>\n- <member refid=\"gromacs_2pulling_2pull__rotation_8cpp_1ae82fdb8d6d03c6fb9bf86a4095b2cd7f\" kind=\"define\">\n- <name>PRINT_FORCE_J</name>\n- </member>\n- <member 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kind=\"function\">\n- <name>gmx_ana_indexmap_copy</name>\n- </member>\n- <member refid=\"indexutil_8cpp_1a70ece65ec7e83272fca80a96ef3d2847\" kind=\"function\">\n- <name>set_atoms</name>\n- </member>\n- <member refid=\"indexutil_8cpp_1aa100f0522b7c9ad3090ee32fe7ced7ad\" kind=\"function\">\n- <name>gmx_ana_indexmap_update</name>\n- </member>\n- <member refid=\"indexutil_8cpp_1a03b58612d9db3c295423c4ad9fb73160\" kind=\"function\">\n- <name>gmx_ana_indexmap_deinit</name>\n- </member>\n- </compound>\n- <compound refid=\"tests_2indexutil_8cpp\" kind=\"file\">\n- <name>indexutil.cpp</name>\n- </compound>\n <compound refid=\"poscalc_8cpp\" kind=\"file\">\n <name>poscalc.cpp</name>\n <member refid=\"poscalc_8cpp_1a1a26d01f91edcd50ef43e3a7d2e1e1ef\" kind=\"function\">\n <name>index_type_for_poscalc</name>\n </member>\n <member refid=\"poscalc_8cpp_1af0c51ef47d58fb366b02c678c4dc8de8\" kind=\"function\">\n <name>set_poscalc_maxindex</name>\n@@ -103631,20 +102461,14 @@\n </compound>\n <compound refid=\"selectioncollection_8cpp\" kind=\"file\">\n <name>selectioncollection.cpp</name>\n </compound>\n <compound refid=\"tests_2selectioncollection_8cpp\" kind=\"file\">\n <name>selectioncollection.cpp</name>\n </compound>\n- <compound refid=\"selectionoption_8cpp\" kind=\"file\">\n- <name>selectionoption.cpp</name>\n- </compound>\n- <compound refid=\"tests_2selectionoption_8cpp\" kind=\"file\">\n- <name>selectionoption.cpp</name>\n- </compound>\n <compound refid=\"toputils_8cpp\" kind=\"file\">\n <name>toputils.cpp</name>\n </compound>\n <compound refid=\"toputils_8h\" kind=\"file\">\n <name>toputils.h</name>\n </compound>\n <compound refid=\"hsimd__declarations_8h\" kind=\"file\">\n@@ -103805,50 +102629,14 @@\n </compound>\n <compound refid=\"scalar__math_8h\" kind=\"file\">\n <name>scalar_math.h</name>\n </compound>\n <compound refid=\"scalar__util_8h\" kind=\"file\">\n <name>scalar_util.h</name>\n </compound>\n- <compound refid=\"simd__math_8h\" kind=\"file\">\n- 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refid=\"vector__operations_8h\" kind=\"file\">\n+ <name>vector_operations.h</name>\n+ </compound>\n+ <compound refid=\"base_8cpp\" kind=\"file\">\n+ <name>base.cpp</name>\n+ </compound>\n+ <compound refid=\"base_8h\" kind=\"file\">\n+ <name>base.h</name>\n+ <member refid=\"base_8h_1ac0824259807000bc715ae859f7d0bdff\" kind=\"define\">\n+ <name>GMX_SIMD_ACCURACY_BITS_REAL</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"bootstrap__loadstore_8cpp\" kind=\"file\">\n+ <name>bootstrap_loadstore.cpp</name>\n+ </compound>\n+ <compound refid=\"data_8h\" kind=\"file\">\n+ <name>data.h</name>\n+ </compound>\n+ <compound refid=\"scalar_8cpp\" kind=\"file\">\n+ <name>scalar.cpp</name>\n+ </compound>\n+ <compound refid=\"scalar__math_8cpp\" kind=\"file\">\n+ <name>scalar_math.cpp</name>\n+ </compound>\n+ <compound refid=\"scalar__util_8cpp\" kind=\"file\">\n+ <name>scalar_util.cpp</name>\n+ </compound>\n+ <compound refid=\"simd_8cpp\" kind=\"file\">\n+ <name>simd.cpp</name>\n+ </compound>\n 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refid=\"gromacs_2swap_2swapcoords_8cpp_1a2403a53b125b6939029cab9e2bfa79b1\" kind=\"function\">\n- <name>convertOldToNewGroupFormat</name>\n- </member>\n- <member refid=\"gromacs_2swap_2swapcoords_8cpp_1aac49b9b79589120e5f86736f19b5fb40\" kind=\"function\">\n- <name>bConvertFromOldTpr</name>\n- </member>\n- <member refid=\"gromacs_2swap_2swapcoords_8cpp_1a303ae27c677039d081ec123cb7bb1193\" kind=\"function\">\n- <name>init_swapcoords</name>\n- </member>\n- <member refid=\"gromacs_2swap_2swapcoords_8cpp_1a5a6ba54e3bb30f694792a72fe983d415\" kind=\"function\">\n- <name>finish_swapcoords</name>\n- </member>\n- <member refid=\"gromacs_2swap_2swapcoords_8cpp_1a1fa7ca9014ca6b09094e24146e4f7139\" kind=\"function\">\n- <name>need_swap</name>\n- </member>\n- <member refid=\"gromacs_2swap_2swapcoords_8cpp_1aee789cd0e8c00d7ea9bbc4ca285cb993\" kind=\"function\">\n- <name>get_index_of_distant_atom</name>\n- </member>\n- <member refid=\"gromacs_2swap_2swapcoords_8cpp_1af85436adf396ea680ef5b6707a65a6f5\" kind=\"function\">\n- <name>translate_positions</name>\n- </member>\n- <member refid=\"gromacs_2swap_2swapcoords_8cpp_1af426484af74eda2d806a103064d8c11b\" kind=\"function\">\n- <name>apply_modified_positions</name>\n- </member>\n- <member refid=\"gromacs_2swap_2swapcoords_8cpp_1ac6ec8dd8a6224b7af40e455a3f7c148b\" kind=\"function\">\n- <name>do_swapcoords</name>\n- </member>\n- </compound>\n- <compound refid=\"programs_2mdrun_2tests_2swapcoords_8cpp\" kind=\"file\">\n- <name>swapcoords.cpp</name>\n- </compound>\n <compound refid=\"swapcoords_8h\" kind=\"file\">\n <name>swapcoords.h</name>\n <member refid=\"swapcoords_8h_1aec2c7bf817aaf8d24aeb2a1c9ebd238c\" kind=\"function\">\n <name>init_swapcoords</name>\n </member>\n <member refid=\"swapcoords_8h_1a5a6ba54e3bb30f694792a72fe983d415\" kind=\"function\">\n <name>finish_swapcoords</name>\n@@ -105242,14 +103916,29 @@\n <member refid=\"convert__tpr_8cpp_1a6a1dfd27250c05439e72e91d1dc621d9\" kind=\"function\">\n <name>print_runtime_info</name>\n </member>\n </compound>\n <compound refid=\"convert__tpr_8h\" kind=\"file\">\n <name>convert_tpr.h</name>\n </compound>\n+ <compound refid=\"domdec_2dump_8cpp\" kind=\"file\">\n+ <name>dump.cpp</name>\n+ <member refid=\"domdec_2dump_8cpp_1a24ad4a51109a28e8e9c62508b9e42647\" kind=\"function\">\n+ <name>write_dd_grid_pdb</name>\n+ </member>\n+ <member refid=\"domdec_2dump_8cpp_1a1bd82c86c0d8c32a9ee429e70eaaa803\" kind=\"function\">\n+ <name>write_dd_pdb</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"tools_2dump_8cpp\" kind=\"file\">\n+ <name>dump.cpp</name>\n+ </compound>\n+ <compound refid=\"tools_2tests_2dump_8cpp\" kind=\"file\">\n+ <name>dump.cpp</name>\n+ </compound>\n <compound refid=\"domdec_2dump_8h\" kind=\"file\">\n <name>dump.h</name>\n <member refid=\"domdec_2dump_8h_1a24ad4a51109a28e8e9c62508b9e42647\" kind=\"function\">\n <name>write_dd_grid_pdb</name>\n </member>\n <member refid=\"domdec_2dump_8h_1a1bd82c86c0d8c32a9ee429e70eaaa803\" kind=\"function\">\n <name>write_dd_pdb</name>\n@@ -105425,35 +104114,14 @@\n </compound>\n <compound refid=\"convert-tpr-with-leaks_8cpp\" kind=\"file\">\n <name>convert-tpr-with-leaks.cpp</name>\n </compound>\n <compound refid=\"convert-tpr_8cpp\" kind=\"file\">\n <name>convert-tpr.cpp</name>\n </compound>\n- <compound refid=\"domdec_2dump_8cpp\" kind=\"file\">\n- <name>dump.cpp</name>\n- <member refid=\"domdec_2dump_8cpp_1a24ad4a51109a28e8e9c62508b9e42647\" kind=\"function\">\n- <name>write_dd_grid_pdb</name>\n- </member>\n- <member refid=\"domdec_2dump_8cpp_1a1bd82c86c0d8c32a9ee429e70eaaa803\" kind=\"function\">\n- <name>write_dd_pdb</name>\n- </member>\n- </compound>\n- <compound refid=\"tools_2dump_8cpp\" kind=\"file\">\n- <name>dump.cpp</name>\n- </compound>\n- <compound refid=\"tools_2tests_2dump_8cpp\" kind=\"file\">\n- <name>dump.cpp</name>\n- </compound>\n- <compound refid=\"gromacs_2tools_2tests_2helpwriting_8cpp\" kind=\"file\">\n- <name>helpwriting.cpp</name>\n- </compound>\n- <compound refid=\"programs_2mdrun_2tests_2helpwriting_8cpp\" kind=\"file\">\n- <name>helpwriting.cpp</name>\n- </compound>\n <compound refid=\"make__ndx_8cpp\" kind=\"file\">\n <name>make_ndx.cpp</name>\n <member refid=\"make__ndx_8cpp_1aa647bd959b8a3f6d4254e1e2c2295d44\" kind=\"define\">\n <name>MAXNAMES</name>\n </member>\n <member refid=\"make__ndx_8cpp_1a4853f6c25c8394fd57c4d99f61d5cd89\" kind=\"define\">\n <name>NAME_LEN</name>\n@@ -105557,47 +104225,14 @@\n </compound>\n <compound refid=\"report__methods_8cpp\" kind=\"file\">\n <name>report_methods.cpp</name>\n </compound>\n <compound refid=\"tests_2report__methods_8cpp\" kind=\"file\">\n <name>report_methods.cpp</name>\n </compound>\n- <compound refid=\"tests_2trjconv_8cpp\" kind=\"file\">\n- <name>trjconv.cpp</name>\n- </compound>\n- <compound refid=\"trjconv_8cpp\" kind=\"file\">\n- <name>trjconv.cpp</name>\n- <member refid=\"trjconv_8cpp_1ab70d4725699c0935e4847676027e7820\" kind=\"define\">\n- <name>NPA</name>\n- </member>\n- <member refid=\"trjconv_8cpp_1a8485f4e81de2537e6a0935626167a775\" kind=\"define\">\n- <name>NFILE</name>\n- </member>\n- <member refid=\"trjconv_8cpp_1a629269f9c37c238d6eeac864c6b95457\" kind=\"function\">\n- <name>mk_filenm</name>\n- </member>\n- <member refid=\"trjconv_8cpp_1a604e80a6138465ebed83fc0fa2c28426\" kind=\"function\">\n- <name>check_trr</name>\n- </member>\n- <member refid=\"trjconv_8cpp_1a188a4a4c725191dbdff64a6cf6f86319\" kind=\"function\">\n- <name>do_trunc</name>\n- </member>\n- <member refid=\"trjconv_8cpp_1a7deffd22a7085884343e6e3c81be8c0a\" kind=\"function\">\n- <name>read_mtop_for_tng</name>\n- </member>\n- <member refid=\"trjconv_8cpp_1aede11562e4aafe998dcb33e023c3a0b7\" kind=\"function\">\n- <name>copyTrxframeDeeply</name>\n- </member>\n- <member refid=\"trjconv_8cpp_1ac91dc616983ac214a56e67853755d456\" kind=\"function\">\n- <name>swapFrames</name>\n- </member>\n- <member refid=\"trjconv_8cpp_1a038540cdbed36105ee2e83581665b579\" kind=\"function\">\n- <name>gmx_trjconv</name>\n- </member>\n- </compound>\n <compound refid=\"trjcat_8cpp\" kind=\"file\">\n <name>trjcat.cpp</name>\n <member refid=\"trjcat_8cpp_1a7f53bfa6bc1bc9e1f0669290d03dc823\" kind=\"define\">\n <name>TIME_EXPLICIT</name>\n </member>\n <member refid=\"trjcat_8cpp_1af23ab04b746a0b7cf50a63d4306f956f\" kind=\"define\">\n <name>TIME_CONTINUE</name>\n@@ -105635,14 +104270,47 @@\n </compound>\n <compound refid=\"trjcat_8h\" kind=\"file\">\n <name>trjcat.h</name>\n <member refid=\"trjcat_8h_1a64bb43abd6cc8a53fc401edecc7ef3cf\" kind=\"function\">\n <name>gmx_trjcat</name>\n </member>\n </compound>\n+ <compound refid=\"tests_2trjconv_8cpp\" kind=\"file\">\n+ <name>trjconv.cpp</name>\n+ </compound>\n+ <compound refid=\"trjconv_8cpp\" kind=\"file\">\n+ <name>trjconv.cpp</name>\n+ <member refid=\"trjconv_8cpp_1ab70d4725699c0935e4847676027e7820\" kind=\"define\">\n+ <name>NPA</name>\n+ </member>\n+ <member refid=\"trjconv_8cpp_1a8485f4e81de2537e6a0935626167a775\" kind=\"define\">\n+ <name>NFILE</name>\n+ </member>\n+ <member refid=\"trjconv_8cpp_1a629269f9c37c238d6eeac864c6b95457\" kind=\"function\">\n+ <name>mk_filenm</name>\n+ </member>\n+ <member refid=\"trjconv_8cpp_1a604e80a6138465ebed83fc0fa2c28426\" kind=\"function\">\n+ <name>check_trr</name>\n+ </member>\n+ <member refid=\"trjconv_8cpp_1a188a4a4c725191dbdff64a6cf6f86319\" kind=\"function\">\n+ <name>do_trunc</name>\n+ </member>\n+ <member refid=\"trjconv_8cpp_1a7deffd22a7085884343e6e3c81be8c0a\" kind=\"function\">\n+ <name>read_mtop_for_tng</name>\n+ </member>\n+ <member refid=\"trjconv_8cpp_1aede11562e4aafe998dcb33e023c3a0b7\" kind=\"function\">\n+ <name>copyTrxframeDeeply</name>\n+ </member>\n+ <member refid=\"trjconv_8cpp_1ac91dc616983ac214a56e67853755d456\" kind=\"function\">\n+ <name>swapFrames</name>\n+ </member>\n+ <member refid=\"trjconv_8cpp_1a038540cdbed36105ee2e83581665b579\" kind=\"function\">\n+ <name>gmx_trjconv</name>\n+ </member>\n+ </compound>\n <compound refid=\"trjconv_8h\" kind=\"file\">\n <name>trjconv.h</name>\n <member refid=\"trjconv_8h_1a038540cdbed36105ee2e83581665b579\" kind=\"function\">\n <name>gmx_trjconv</name>\n </member>\n </compound>\n <compound refid=\"tune__pme_8cpp\" kind=\"file\">\n@@ -105860,14 +104528,104 @@\n <member refid=\"atomprop_8cpp_1a98adebc1f31dc5c54e960bb506a67960\" kind=\"function\">\n <name>printWarning</name>\n </member>\n <member refid=\"atomprop_8cpp_1a8dc03f52fe7faa07eb762bb30fc1f7ab\" kind=\"function\">\n <name>printvdwWarning</name>\n </member>\n </compound>\n+ <compound refid=\"atoms_8cpp\" kind=\"file\">\n+ <name>atoms.cpp</name>\n+ <member refid=\"atoms_8cpp_1a4683ddef9ca07453dbb6788cd3b8cc10\" kind=\"function\">\n+ <name>enumValueToString</name>\n+ </member>\n+ <member refid=\"atoms_8cpp_1a45e317fdc10e918e3ae81b7760df5eac\" kind=\"function\">\n+ <name>init_atom</name>\n+ </member>\n+ <member refid=\"atoms_8cpp_1ad8e7620f2d8e2ffd5b9e28a5baa03528\" kind=\"function\">\n+ <name>done_atom</name>\n+ </member>\n+ <member refid=\"atoms_8cpp_1a50b96a544daedd437b795c373c5ab4a5\" kind=\"function\">\n+ <name>done_and_delete_atoms</name>\n+ </member>\n+ <member refid=\"atoms_8cpp_1a04e594b2f8f9b5172468b5a8ec4e1651\" kind=\"function\">\n+ <name>add_t_atoms</name>\n+ </member>\n+ <member refid=\"atoms_8cpp_1a53cbf4221917816cd7628662efcc9243\" kind=\"function\">\n+ <name>init_t_atoms</name>\n+ </member>\n+ <member refid=\"atoms_8cpp_1a170f5b1a73b7d2351454dc78d872dc4d\" kind=\"function\">\n+ <name>gmx_pdbinfo_init_default</name>\n+ </member>\n+ <member refid=\"atoms_8cpp_1a33af6f505ee2e0a895e888afb8035062\" kind=\"function\">\n+ <name>copy_t_atoms</name>\n+ </member>\n+ <member refid=\"atoms_8cpp_1a116580117b48c16f896c4b93fd51e137\" kind=\"function\">\n+ <name>t_atoms_set_resinfo</name>\n+ </member>\n+ <member refid=\"atoms_8cpp_1a9bfb044402619f7d1840b3089c93ed9f\" kind=\"function\">\n+ <name>pr_atom</name>\n+ </member>\n+ <member refid=\"atoms_8cpp_1a2e6424fe053537314ba1bf126adf75ce\" kind=\"function\">\n+ <name>pr_strings2</name>\n+ </member>\n+ <member refid=\"atoms_8cpp_1aa73f7ba81f2d102a7930a8fcbb1bee02\" kind=\"function\">\n+ <name>pr_resinfo</name>\n+ </member>\n+ <member refid=\"atoms_8cpp_1a5f09470bbb8ec525be90bfd951569219\" kind=\"function\">\n+ <name>pr_atoms</name>\n+ </member>\n+ <member refid=\"atoms_8cpp_1a3213859c25d60afb33cd58f565b83634\" kind=\"function\">\n+ <name>compareAtom</name>\n+ </member>\n+ <member refid=\"atoms_8cpp_1a292907c8988a3f21e8ea3e9db08f93fe\" kind=\"function\">\n+ <name>compareResinfo</name>\n+ </member>\n+ <member refid=\"atoms_8cpp_1a7889db57d3728c6e1fa6b63789f61240\" kind=\"function\">\n+ <name>comparePdbinfo</name>\n+ </member>\n+ <member refid=\"atoms_8cpp_1a3f72e0af135e3dcf4bb5e1a1811177a4\" kind=\"function\">\n+ <name>compareAtoms</name>\n+ 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<member refid=\"tests_2atoms_8cpp_1afd7b081426ef6c0dc23a8cc5288e6898\" kind=\"variable\">\n+ <name>testParticleTypeValueOneState</name>\n+ </member>\n+ <member refid=\"tests_2atoms_8cpp_1a670191bdca72444579f4df0f0797dd4b\" kind=\"variable\">\n+ <name>testParticleTypeValueTwoState</name>\n+ </member>\n+ <member refid=\"tests_2atoms_8cpp_1a0f5c32c6d9fd4fd74d4795ab038958d6\" kind=\"function\">\n+ <name>checkParticleValue</name>\n+ </member>\n+ <member refid=\"tests_2atoms_8cpp_1ac984d6f1dbcb60c6fa842bd8c4a55658\" kind=\"function\">\n+ <name>checkParticleMiscInfo</name>\n+ </member>\n+ <member refid=\"tests_2atoms_8cpp_1ad9e44707c02fd6a04cd8e16bfeeffeae\" kind=\"function\">\n+ <name>checkParticle</name>\n+ </member>\n+ </compound>\n <compound refid=\"atomsbuilder_8cpp\" kind=\"file\">\n <name>atomsbuilder.cpp</name>\n </compound>\n <compound refid=\"block_8cpp\" kind=\"file\">\n <name>block.cpp</name>\n <member refid=\"block_8cpp_1a2034af172a6b4c89aa4c0115e247d5a9\" kind=\"function\">\n <name>init_block</name>\n@@ -105899,14 +104657,20 @@\n <member refid=\"block_8cpp_1a2cda05b62627d8c37359c27712068be8\" kind=\"function\">\n <name>pr_blocka</name>\n </member>\n <member refid=\"block_8cpp_1a738788bcfe971e6dd3f11cf202aeb3c1\" kind=\"function\">\n <name>pr_listoflists</name>\n </member>\n </compound>\n+ <compound refid=\"exclusionblocks_8cpp\" kind=\"file\">\n+ <name>exclusionblocks.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2exclusionblocks_8cpp\" kind=\"file\">\n+ <name>exclusionblocks.cpp</name>\n+ </compound>\n <compound refid=\"forcefieldparameters_8cpp\" kind=\"file\">\n <name>forcefieldparameters.cpp</name>\n <member refid=\"forcefieldparameters_8cpp_1ae00c8c49a9f19126211ba38ea94519dd\" kind=\"function\">\n <name>pr_cmap</name>\n </member>\n <member refid=\"forcefieldparameters_8cpp_1a6d318b70cd78b782f837e40ae624fba0\" kind=\"function\">\n <name>pr_ffparams</name>\n@@ -106124,95 +104888,14 @@\n <member refid=\"topsort_8h_1a061625a49410931fb2cfce96d1624bfb\" kind=\"function\">\n <name>gmx_mtop_bondeds_free_energy</name>\n </member>\n <member refid=\"topsort_8h_1ad0af318a722dc224c16f8ba0200915d0\" kind=\"function\">\n <name>gmx_sort_ilist_fe</name>\n </member>\n </compound>\n- <compound refid=\"index_8cpp\" kind=\"file\">\n- <name>index.cpp</name>\n- <member refid=\"index_8cpp_1a2e0f10ad5bc6f3fa6207822ba138aab2\" kind=\"typedef\">\n- <name>t_gmx_help_make_index_group</name>\n- </member>\n- <member refid=\"index_8cpp_1adac980840e629a3e4cee75210ac855db\" kind=\"function\">\n- <name>gmx_ask_yesno</name>\n- </member>\n- <member refid=\"index_8cpp_1a8e772d96d0d1d46abf5144f48545c95b\" kind=\"function\">\n- <name>write_index</name>\n- </member>\n- <member refid=\"index_8cpp_1afa247aa9c0aee82c1d9d0b28c6d958ae\" kind=\"function\">\n- <name>grp_cmp</name>\n- </member>\n- <member refid=\"index_8cpp_1a5cb954dcc6d4c9f783a6a9311047104f\" kind=\"function\">\n- <name>printMoleculeCategoryResidueCounts</name>\n- </member>\n- <member refid=\"index_8cpp_1a1867d4c2341272aae1dba498cae6cfbe\" kind=\"function\">\n- <name>mk_aid</name>\n- </member>\n- <member refid=\"index_8cpp_1a924ffdc9df8600d1ba0f54247f922813\" kind=\"function\">\n- <name>analyse_other</name>\n- </member>\n- <member refid=\"index_8cpp_1a21ca884ab0fca06ca58c9892ecfa8cf3\" kind=\"function\">\n- <name>analyse_prot</name>\n- </member>\n- <member refid=\"index_8cpp_1a777113ddc3ae87dac07fba68989e0800\" kind=\"function\">\n- <name>analyse</name>\n- </member>\n- <member refid=\"index_8cpp_1a729121861bd15ca4b4bc0721d10b81f3\" kind=\"function\">\n- <name>check_index</name>\n- </member>\n- <member refid=\"index_8cpp_1aca665a059613f23bef8f50aa2bb51838\" kind=\"function\">\n- <name>init_index</name>\n- </member>\n- <member refid=\"index_8cpp_1aa51a237929e3d21c8134ceab8abfa540\" kind=\"function\">\n- <name>init_index</name>\n- </member>\n- <member refid=\"index_8cpp_1af1d48a46b9afb614fb8dd91a5583de64\" kind=\"function\">\n- <name>minstring</name>\n- </member>\n- <member refid=\"index_8cpp_1a22dccab89e65e3a087fb17a2afbb6033\" kind=\"function\">\n- <name>indexGroupName</name>\n- </member>\n- <member refid=\"index_8cpp_1ad0859c1abf601852cc3a3a47d97ee19b\" kind=\"function\">\n- <name>indexGroupName</name>\n- </member>\n- <member refid=\"index_8cpp_1ae5ac1ccd0aea9ba91598c1aa93e22440\" kind=\"function\">\n- <name>findGroupTemplated</name>\n- </member>\n- <member refid=\"index_8cpp_1abe8eead7cc8889a6f452a44d10955c65\" kind=\"function\">\n- <name>find_group</name>\n- </member>\n- <member refid=\"index_8cpp_1ae9659f05e457193e6cfe130878d8b02e\" kind=\"function\">\n- <name>find_group</name>\n- </member>\n- <member refid=\"index_8cpp_1a76c7e38fd7b61edbf2d8332069157628\" kind=\"function\">\n- <name>qgroup</name>\n- </member>\n- <member refid=\"index_8cpp_1a7b37cae368e9541296837f52e70be6ff\" kind=\"function\">\n- <name>rd_groups</name>\n- </member>\n- <member refid=\"index_8cpp_1a809713a2e966188a8399629d01302b5d\" kind=\"function\">\n- <name>rd_index</name>\n- </member>\n- <member refid=\"index_8cpp_1a74f12914da571c5d0f945bfc86426a52\" kind=\"function\">\n- <name>rd_index</name>\n- </member>\n- <member refid=\"index_8cpp_1a02719d0d4f2edc19091be3a80d732916\" kind=\"function\">\n- <name>get_index</name>\n- </member>\n- <member refid=\"index_8cpp_1ac2ff5d431ca92b6a0e40399fe7e63e6c\" kind=\"function\">\n- <name>get_index</name>\n- </member>\n- <member refid=\"index_8cpp_1adfcd255b01bdfe962224474b313f2408\" kind=\"function\">\n- <name>cluster_index</name>\n- </member>\n- </compound>\n- <compound refid=\"tests_2index_8cpp\" kind=\"file\">\n- <name>index.cpp</name>\n- </compound>\n <compound refid=\"invblock_8cpp\" kind=\"file\">\n <name>invblock.cpp</name>\n <member refid=\"invblock_8cpp_1ad02cdde604b11c63ada9f9c4980a2bdf\" kind=\"function\">\n <name>make_invblock</name>\n </member>\n </compound>\n <compound 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<name>scattering-debye-saxs.cpp</name>\n- </compound>\n- <compound refid=\"scattering-debye-saxs_8h\" kind=\"file\">\n- <name>scattering-debye-saxs.h</name>\n- </compound>\n- <compound refid=\"scattering-debye_8cpp\" kind=\"file\">\n- <name>scattering-debye.cpp</name>\n- </compound>\n- <compound refid=\"scattering-debye_8h\" kind=\"file\">\n- <name>scattering-debye.h</name>\n- </compound>\n <compound refid=\"modules_2scattering_8cpp\" kind=\"file\">\n <name>scattering.cpp</name>\n </compound>\n <compound refid=\"tests_2scattering_8cpp\" kind=\"file\">\n <name>scattering.cpp</name>\n </compound>\n- <compound refid=\"scattering_8h\" kind=\"file\">\n- <name>scattering.h</name>\n- </compound>\n- <compound refid=\"scatteringfactors_8cpp\" kind=\"file\">\n- <name>scatteringfactors.cpp</name>\n- </compound>\n- <compound refid=\"scatteringfactors_8h\" kind=\"file\">\n- <name>scatteringfactors.h</name>\n- </compound>\n <compound refid=\"modules_2select_8cpp\" kind=\"file\">\n <name>select.cpp</name>\n </compound>\n <compound refid=\"tests_2select_8cpp\" kind=\"file\">\n <name>select.cpp</name>\n </compound>\n- <compound refid=\"select_8h\" kind=\"file\">\n- <name>select.h</name>\n- </compound>\n <compound refid=\"modules_2surfacearea_8cpp\" kind=\"file\">\n <name>surfacearea.cpp</name>\n <member refid=\"modules_2surfacearea_8cpp_1aa7bb22f8518b78f95595589b0c93e7e9\" kind=\"define\">\n <name>UNSP_ICO_DOD</name>\n </member>\n <member refid=\"modules_2surfacearea_8cpp_1a83c02b844032ef31fa33734ef2863cf1\" kind=\"define\">\n <name>UNSP_ICO_ARC</name>\n@@ -106844,79 +105545,70 @@\n <member refid=\"modules_2surfacearea_8cpp_1aad4293a54b7228501349dd503558a918\" kind=\"function\">\n <name>nsc_dclm_pbc</name>\n </member>\n </compound>\n <compound refid=\"tests_2surfacearea_8cpp\" kind=\"file\">\n <name>surfacearea.cpp</name>\n </compound>\n- <compound refid=\"surfacearea_8h\" kind=\"file\">\n- <name>surfacearea.h</name>\n- <member refid=\"surfacearea_8h_1a3a0e7e8088575a845477981c6dbc81f0\" kind=\"define\">\n- <name>FLAG_DOTS</name>\n- </member>\n- <member refid=\"surfacearea_8h_1aebb716976b6554f9d8b2d988d6560a15\" kind=\"define\">\n- <name>FLAG_VOLUME</name>\n- </member>\n- <member refid=\"surfacearea_8h_1a7cfe4ebd0cd9c58263d078186a3c9f22\" kind=\"define\">\n- <name>FLAG_ATOM_AREA</name>\n+ <compound refid=\"test__selection_8cpp\" kind=\"file\">\n+ <name>test_selection.cpp</name>\n+ <member refid=\"test__selection_8cpp_1a0ddf1224851353fc92bfbff6f499fa97\" kind=\"function\">\n+ <name>main</name>\n </member>\n </compound>\n+ <compound refid=\"tests_2topologyinformation_8cpp\" kind=\"file\">\n+ <name>topologyinformation.cpp</name>\n+ </compound>\n+ <compound refid=\"topologyinformation_8cpp\" kind=\"file\">\n+ <name>topologyinformation.cpp</name>\n+ </compound>\n <compound refid=\"modules_2trajectory_8cpp\" kind=\"file\">\n <name>trajectory.cpp</name>\n </compound>\n <compound refid=\"tests_2trajectory_8cpp\" kind=\"file\">\n <name>trajectory.cpp</name>\n </compound>\n- <compound refid=\"trajectory_8h\" kind=\"file\">\n- <name>trajectory.h</name>\n- </compound>\n- <compound refid=\"unionfind_8h\" kind=\"file\">\n- <name>unionfind.h</name>\n- </compound>\n- <compound refid=\"runnercommon_8cpp\" kind=\"file\">\n- <name>runnercommon.cpp</name>\n- </compound>\n- <compound refid=\"runnercommon_8h\" kind=\"file\">\n- <name>runnercommon.h</name>\n- </compound>\n- <compound refid=\"clustsize_8cpp\" kind=\"file\">\n- <name>clustsize.cpp</name>\n- </compound>\n- <compound refid=\"cmdlinerunner_8cpp\" kind=\"file\">\n- <name>cmdlinerunner.cpp</name>\n- </compound>\n- <compound refid=\"tests_2cmdlinerunner_8cpp\" kind=\"file\">\n- <name>cmdlinerunner.cpp</name>\n- </compound>\n- <compound refid=\"gromacs_2trajectoryanalysis_2tests_2moduletest_8cpp\" kind=\"file\">\n- <name>moduletest.cpp</name>\n- </compound>\n- <compound refid=\"programs_2mdrun_2tests_2moduletest_8cpp\" kind=\"file\">\n- <name>moduletest.cpp</name>\n- </compound>\n- <compound refid=\"gromacs_2trajectoryanalysis_2tests_2moduletest_8h\" kind=\"file\">\n- <name>moduletest.h</name>\n- </compound>\n- <compound refid=\"programs_2mdrun_2tests_2moduletest_8h\" kind=\"file\">\n- <name>moduletest.h</name>\n- </compound>\n- <compound refid=\"test__selection_8cpp\" kind=\"file\">\n- <name>test_selection.cpp</name>\n- <member refid=\"test__selection_8cpp_1a0ddf1224851353fc92bfbff6f499fa97\" kind=\"function\">\n- <name>main</name>\n- </member>\n- </compound>\n <compound refid=\"unionfind_8cpp\" kind=\"file\">\n <name>unionfind.cpp</name>\n </compound>\n- <compound refid=\"tests_2topologyinformation_8cpp\" kind=\"file\">\n- <name>topologyinformation.cpp</name>\n+ <compound refid=\"domdec_2utility_8h\" kind=\"file\">\n+ <name>utility.h</name>\n+ <member refid=\"domdec_2utility_8h_1ad8be86df1243f4c4cf275e130ca8c6df\" kind=\"function\">\n+ <name>isDlbOn</name>\n+ </member>\n+ <member refid=\"domdec_2utility_8h_1ad57e700f3ebb0a127187ca3d1b0e8211\" kind=\"function\">\n+ <name>isDlbDisabled</name>\n+ </member>\n+ <member refid=\"domdec_2utility_8h_1a0e6754210d3da6c83df0026fac81c8d7\" kind=\"function\">\n+ <name>dim2char</name>\n+ </member>\n+ <member refid=\"domdec_2utility_8h_1a6f8a7f243efd91fe9555ab433ec54564\" kind=\"function\">\n+ <name>make_tric_corr_matrix</name>\n+ </member>\n+ <member refid=\"domdec_2utility_8h_1abf5bf826810f43d008e33df3fb2bdf1f\" kind=\"function\">\n+ <name>check_screw_box</name>\n+ </member>\n+ <member refid=\"domdec_2utility_8h_1a155480532c8a0a96130c1751c53cc868\" kind=\"function\">\n+ <name>ddGetAtomInfo</name>\n+ </member>\n+ <member refid=\"domdec_2utility_8h_1add55e8ee06aa3b942947af95265badec\" kind=\"function\">\n+ <name>dd_load_count</name>\n+ </member>\n+ <member refid=\"domdec_2utility_8h_1affcd5680a909d4f7e36a42b0c53c0a3b\" kind=\"function\">\n+ <name>dd_resize_atominfo_and_state</name>\n+ </member>\n+ <member refid=\"domdec_2utility_8h_1a348cc51cf67fa4a05a780abdf4643c69\" kind=\"function\">\n+ <name>atomToAtomIntoDomainToDomainCutoff</name>\n+ </member>\n+ <member refid=\"domdec_2utility_8h_1a5d94f58e6d190b2f9e30012f41cb65c2\" kind=\"function\">\n+ <name>domainToDomainIntoAtomToDomainCutoff</name>\n+ </member>\n </compound>\n- <compound refid=\"topologyinformation_8cpp\" kind=\"file\">\n- <name>topologyinformation.cpp</name>\n+ <compound refid=\"utility_8h\" kind=\"file\">\n+ <name>utility.h</name>\n </compound>\n <compound refid=\"alignedallocator_8cpp\" kind=\"file\">\n <name>alignedallocator.cpp</name>\n </compound>\n <compound refid=\"tests_2alignedallocator_8cpp\" kind=\"file\">\n <name>alignedallocator.cpp</name>\n </compound>\n@@ -106976,20 +105668,14 @@\n <member refid=\"group__module__utility_1gaf01d1c3ad5c53222b309237e14009b97\" kind=\"variable\">\n <name>gmxSourceDoiString</name>\n </member>\n </compound>\n <compound refid=\"binaryinformation_8cpp\" kind=\"file\">\n <name>binaryinformation.cpp</name>\n </compound>\n- <compound refid=\"booltype_8cpp\" kind=\"file\">\n- <name>booltype.cpp</name>\n- </compound>\n- <compound refid=\"tests_2booltype_8cpp\" kind=\"file\">\n- <name>booltype.cpp</name>\n- </compound>\n <compound refid=\"compare_8cpp\" kind=\"file\">\n <name>compare.cpp</name>\n <member refid=\"compare_8cpp_1a1e519a5d570e44d59de87a99c1850319\" kind=\"function\">\n <name>cmp_int</name>\n </member>\n <member refid=\"compare_8cpp_1a3b847f3e43f4505e069444afc4d9afa0\" kind=\"function\">\n <name>cmp_int64</name>\n@@ -107276,14 +105962,74 @@\n <member refid=\"basenetwork_8h_1a856663c2fa6ff9a42b99facd16ecba7f\" kind=\"function\">\n <name>gmx_abort</name>\n </member>\n </compound>\n <compound refid=\"binaryinformation_8h\" kind=\"file\">\n <name>binaryinformation.h</name>\n </compound>\n+ <compound refid=\"include_2gromacs_2utility_2bitmask_8h\" kind=\"file\">\n+ <name>bitmask.h</name>\n+ <member refid=\"include_2gromacs_2utility_2bitmask_8h_1ac010424c8bddcebd86a1b763e4b45b1e\" kind=\"define\">\n+ <name>BITMASK_SIZE</name>\n+ </member>\n+ <member refid=\"include_2gromacs_2utility_2bitmask_8h_1a36d974770db6f000fa22d11ec2e703ae\" kind=\"typedef\">\n+ <name>gmx_bitmask_t</name>\n+ </member>\n+ <member refid=\"include_2gromacs_2utility_2bitmask_8h_1a18f53c59e5ef4fe3f1b1a649da01fd0a\" kind=\"function\">\n+ <name>bitmask_clear</name>\n+ </member>\n+ <member refid=\"include_2gromacs_2utility_2bitmask_8h_1a5168231ad0b5853459cb773289746f17\" kind=\"function\">\n+ <name>bitmask_set_bit</name>\n+ </member>\n+ <member refid=\"include_2gromacs_2utility_2bitmask_8h_1ac5dd57fcf554ecadf7f009008e33be8b\" kind=\"function\">\n+ <name>bitmask_init_bit</name>\n+ </member>\n+ <member refid=\"include_2gromacs_2utility_2bitmask_8h_1a7ff662ac524c3f80cfa909c40e337eec\" kind=\"function\">\n+ <name>bitmask_init_low_bits</name>\n+ </member>\n+ <member refid=\"include_2gromacs_2utility_2bitmask_8h_1a0393c9b4ae7479b8a94175ca824da638\" kind=\"function\">\n+ <name>bitmask_is_set</name>\n+ </member>\n+ <member refid=\"include_2gromacs_2utility_2bitmask_8h_1a8f44d71faaedd70fca3d13deeb28e184\" kind=\"function\">\n+ <name>bitmask_is_disjoint</name>\n+ </member>\n+ <member refid=\"include_2gromacs_2utility_2bitmask_8h_1aaa9e0bc87b7c9a5c374df77c89c1a831\" kind=\"function\">\n+ <name>bitmask_is_equal</name>\n+ </member>\n+ <member refid=\"include_2gromacs_2utility_2bitmask_8h_1a401f50b66873e8949399a4a4a7e5a7e0\" kind=\"function\">\n+ <name>bitmask_is_zero</name>\n+ </member>\n+ <member refid=\"include_2gromacs_2utility_2bitmask_8h_1a493dcf3cd86ca6ae1bdb530c1e1da513\" kind=\"function\">\n+ <name>bitmask_union</name>\n+ </member>\n+ <member refid=\"include_2gromacs_2utility_2bitmask_8h_1a9779f1aa514f38cfb6c4fa651ab0cf85\" kind=\"function\">\n+ <name>to_hex_string</name>\n+ </member>\n+ <member refid=\"include_2gromacs_2utility_2bitmask_8h_1a205d4d90d896181906c7ee156f92d905\" kind=\"function\">\n+ <name>to_hex_string</name>\n+ </member>\n+ <member refid=\"include_2gromacs_2utility_2bitmask_8h_1abc49e90631d64a92cf4e3e3bc8961abc\" kind=\"function\">\n+ <name>to_hex_string</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"tests_2bitmask_8h\" kind=\"file\">\n+ <name>bitmask.h</name>\n+ <member refid=\"tests_2bitmask_8h_1aa4a16ee87fdc3d8eec077e2ee58cfd8c\" kind=\"define\">\n+ <name>BITMASK_CLASSNAME_</name>\n+ </member>\n+ <member refid=\"tests_2bitmask_8h_1ae98c2c3acbcaf4cebce8326e3ad682cb\" kind=\"define\">\n+ <name>BITMASK_CLASSNAME</name>\n+ </member>\n+ <member refid=\"tests_2bitmask_8h_1ac9fd19466a21d6fe2ef034facd484683\" kind=\"define\">\n+ <name>BITMASK_TEST_P_</name>\n+ </member>\n+ <member refid=\"tests_2bitmask_8h_1a11f46d475da3b27c761458a85876ed82\" kind=\"define\">\n+ <name>BITMASK_TEST_P</name>\n+ </member>\n+ </compound>\n <compound refid=\"booltype_8h\" kind=\"file\">\n <name>booltype.h</name>\n </compound>\n <compound refid=\"compare_8h\" kind=\"file\">\n <name>compare.h</name>\n <member refid=\"compare_8h_1ad40ca9a553b3ccef4e8b0333186bab03\" kind=\"function\">\n <name>equal_real</name>\n@@ -107738,26 +106484,53 @@\n </compound>\n <compound refid=\"keyvaluetree_8cpp\" kind=\"file\">\n <name>keyvaluetree.cpp</name>\n </compound>\n <compound refid=\"keyvaluetreemdpwriter_8cpp\" kind=\"file\">\n <name>keyvaluetreemdpwriter.cpp</name>\n </compound>\n+ <compound refid=\"keyvaluetreeserializer_8cpp\" kind=\"file\">\n+ <name>keyvaluetreeserializer.cpp</name>\n+ <member refid=\"keyvaluetreeserializer_8cpp_1ad48ff27bd039835178a6bd8f572c831f\" kind=\"define\">\n+ <name>SERIALIZER</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"tests_2keyvaluetreeserializer_8cpp\" kind=\"file\">\n+ <name>keyvaluetreeserializer.cpp</name>\n+ </compound>\n+ <compound refid=\"keyvaluetreetransform_8cpp\" kind=\"file\">\n+ <name>keyvaluetreetransform.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2keyvaluetreetransform_8cpp\" kind=\"file\">\n+ <name>keyvaluetreetransform.cpp</name>\n+ </compound>\n <compound refid=\"loggerbuilder_8cpp\" kind=\"file\">\n <name>loggerbuilder.cpp</name>\n </compound>\n+ <compound refid=\"message__string__collector_8cpp\" kind=\"file\">\n+ <name>message_string_collector.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2message__string__collector_8cpp\" kind=\"file\">\n+ <name>message_string_collector.cpp</name>\n+ </compound>\n <compound refid=\"mpiinfo_8cpp\" kind=\"file\">\n <name>mpiinfo.cpp</name>\n </compound>\n <compound refid=\"niceheader_8cpp\" kind=\"file\">\n <name>niceheader.cpp</name>\n </compound>\n <compound refid=\"nodelete_8h\" kind=\"file\">\n <name>nodelete.h</name>\n </compound>\n+ <compound refid=\"path_8cpp\" kind=\"file\">\n+ <name>path.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2path_8cpp\" kind=\"file\">\n+ <name>path.cpp</name>\n+ </compound>\n <compound refid=\"pleasecite_8cpp\" kind=\"file\">\n <name>pleasecite.cpp</name>\n <member refid=\"pleasecite_8cpp_1a32d93b9a0ad6e541b08f40f64bda5f4b\" kind=\"define\">\n <name>NSTR</name>\n </member>\n <member refid=\"pleasecite_8cpp_1a330fea445f643d2b44bd1c08022d1cb1\" kind=\"variable\">\n <name>sc_lineWidth</name>\n@@ -107861,74 +106634,14 @@\n </compound>\n <compound refid=\"alignedallocator__impl_8h\" kind=\"file\">\n <name>alignedallocator_impl.h</name>\n </compound>\n <compound refid=\"arrayref_8cpp\" kind=\"file\">\n <name>arrayref.cpp</name>\n </compound>\n- <compound refid=\"include_2gromacs_2utility_2bitmask_8h\" kind=\"file\">\n- <name>bitmask.h</name>\n- <member refid=\"include_2gromacs_2utility_2bitmask_8h_1ac010424c8bddcebd86a1b763e4b45b1e\" kind=\"define\">\n- <name>BITMASK_SIZE</name>\n- </member>\n- <member refid=\"include_2gromacs_2utility_2bitmask_8h_1a36d974770db6f000fa22d11ec2e703ae\" kind=\"typedef\">\n- <name>gmx_bitmask_t</name>\n- </member>\n- <member refid=\"include_2gromacs_2utility_2bitmask_8h_1a18f53c59e5ef4fe3f1b1a649da01fd0a\" kind=\"function\">\n- <name>bitmask_clear</name>\n- </member>\n- <member refid=\"include_2gromacs_2utility_2bitmask_8h_1a5168231ad0b5853459cb773289746f17\" kind=\"function\">\n- <name>bitmask_set_bit</name>\n- </member>\n- <member refid=\"include_2gromacs_2utility_2bitmask_8h_1ac5dd57fcf554ecadf7f009008e33be8b\" kind=\"function\">\n- <name>bitmask_init_bit</name>\n- </member>\n- <member refid=\"include_2gromacs_2utility_2bitmask_8h_1a7ff662ac524c3f80cfa909c40e337eec\" kind=\"function\">\n- <name>bitmask_init_low_bits</name>\n- </member>\n- <member refid=\"include_2gromacs_2utility_2bitmask_8h_1a0393c9b4ae7479b8a94175ca824da638\" kind=\"function\">\n- <name>bitmask_is_set</name>\n- </member>\n- <member refid=\"include_2gromacs_2utility_2bitmask_8h_1a8f44d71faaedd70fca3d13deeb28e184\" kind=\"function\">\n- <name>bitmask_is_disjoint</name>\n- </member>\n- <member refid=\"include_2gromacs_2utility_2bitmask_8h_1aaa9e0bc87b7c9a5c374df77c89c1a831\" kind=\"function\">\n- <name>bitmask_is_equal</name>\n- </member>\n- <member refid=\"include_2gromacs_2utility_2bitmask_8h_1a401f50b66873e8949399a4a4a7e5a7e0\" kind=\"function\">\n- <name>bitmask_is_zero</name>\n- </member>\n- <member refid=\"include_2gromacs_2utility_2bitmask_8h_1a493dcf3cd86ca6ae1bdb530c1e1da513\" kind=\"function\">\n- <name>bitmask_union</name>\n- </member>\n- <member refid=\"include_2gromacs_2utility_2bitmask_8h_1a9779f1aa514f38cfb6c4fa651ab0cf85\" kind=\"function\">\n- <name>to_hex_string</name>\n- </member>\n- <member refid=\"include_2gromacs_2utility_2bitmask_8h_1a205d4d90d896181906c7ee156f92d905\" kind=\"function\">\n- <name>to_hex_string</name>\n- </member>\n- <member refid=\"include_2gromacs_2utility_2bitmask_8h_1abc49e90631d64a92cf4e3e3bc8961abc\" kind=\"function\">\n- <name>to_hex_string</name>\n- </member>\n- </compound>\n- <compound refid=\"tests_2bitmask_8h\" kind=\"file\">\n- <name>bitmask.h</name>\n- <member refid=\"tests_2bitmask_8h_1aa4a16ee87fdc3d8eec077e2ee58cfd8c\" kind=\"define\">\n- <name>BITMASK_CLASSNAME_</name>\n- </member>\n- <member refid=\"tests_2bitmask_8h_1ae98c2c3acbcaf4cebce8326e3ad682cb\" kind=\"define\">\n- <name>BITMASK_CLASSNAME</name>\n- </member>\n- <member refid=\"tests_2bitmask_8h_1ac9fd19466a21d6fe2ef034facd484683\" kind=\"define\">\n- <name>BITMASK_TEST_P_</name>\n- </member>\n- <member refid=\"tests_2bitmask_8h_1a11f46d475da3b27c761458a85876ed82\" kind=\"define\">\n- <name>BITMASK_TEST_P</name>\n- </member>\n- </compound>\n <compound refid=\"bitmask128_8cpp\" kind=\"file\">\n <name>bitmask128.cpp</name>\n <member refid=\"bitmask128_8cpp_1ac010424c8bddcebd86a1b763e4b45b1e\" kind=\"define\">\n <name>BITMASK_SIZE</name>\n </member>\n </compound>\n <compound refid=\"bitmask32_8cpp\" kind=\"file\">\n@@ -107939,14 +106652,20 @@\n </compound>\n <compound refid=\"bitmask64_8cpp\" kind=\"file\">\n <name>bitmask64.cpp</name>\n <member refid=\"bitmask64_8cpp_1ac010424c8bddcebd86a1b763e4b45b1e\" kind=\"define\">\n <name>BITMASK_SIZE</name>\n </member>\n </compound>\n+ <compound refid=\"booltype_8cpp\" kind=\"file\">\n+ <name>booltype.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2booltype_8cpp\" kind=\"file\">\n+ <name>booltype.cpp</name>\n+ </compound>\n <compound refid=\"cstringutil_8cpp\" kind=\"file\">\n <name>cstringutil.cpp</name>\n <member refid=\"cstringutil_8cpp_1a15be34a1d7b93d10f581b60833afca7a\" kind=\"define\">\n <name>COMMENTSIGN</name>\n </member>\n <member refid=\"cstringutil_8cpp_1a929ed36fc580abd4984ae5500adbf9c3\" kind=\"variable\">\n <name>gmx_string_hash_init</name>\n@@ -108017,50 +106736,23 @@\n </compound>\n <compound refid=\"enumerationhelpers_8cpp\" kind=\"file\">\n <name>enumerationhelpers.cpp</name>\n </compound>\n <compound refid=\"fixedcapacityvector_8cpp\" kind=\"file\">\n <name>fixedcapacityvector.cpp</name>\n </compound>\n- <compound refid=\"keyvaluetreeserializer_8cpp\" kind=\"file\">\n- <name>keyvaluetreeserializer.cpp</name>\n- <member refid=\"keyvaluetreeserializer_8cpp_1ad48ff27bd039835178a6bd8f572c831f\" kind=\"define\">\n- <name>SERIALIZER</name>\n- </member>\n- </compound>\n- <compound refid=\"tests_2keyvaluetreeserializer_8cpp\" kind=\"file\">\n- <name>keyvaluetreeserializer.cpp</name>\n- </compound>\n- <compound refid=\"keyvaluetreetransform_8cpp\" kind=\"file\">\n- <name>keyvaluetreetransform.cpp</name>\n- </compound>\n- <compound refid=\"tests_2keyvaluetreetransform_8cpp\" kind=\"file\">\n- <name>keyvaluetreetransform.cpp</name>\n- </compound>\n <compound refid=\"listoflists_8cpp\" kind=\"file\">\n <name>listoflists.cpp</name>\n </compound>\n <compound refid=\"logger_8cpp\" kind=\"file\">\n <name>logger.cpp</name>\n </compound>\n <compound refid=\"tests_2logger_8cpp\" kind=\"file\">\n <name>logger.cpp</name>\n </compound>\n- <compound refid=\"message__string__collector_8cpp\" kind=\"file\">\n- <name>message_string_collector.cpp</name>\n- </compound>\n- <compound refid=\"tests_2message__string__collector_8cpp\" kind=\"file\">\n- <name>message_string_collector.cpp</name>\n- </compound>\n- <compound refid=\"path_8cpp\" kind=\"file\">\n- <name>path.cpp</name>\n- </compound>\n- <compound refid=\"tests_2path_8cpp\" kind=\"file\">\n- <name>path.cpp</name>\n- </compound>\n <compound refid=\"physicalnodecommunicator_8cpp\" kind=\"file\">\n <name>physicalnodecommunicator.cpp</name>\n </compound>\n <compound refid=\"tests_2physicalnodecommunicator_8cpp\" kind=\"file\">\n <name>physicalnodecommunicator.cpp</name>\n </compound>\n <compound refid=\"physicalnodecommunicator__mpi_8cpp\" kind=\"file\">\n@@ -108173,17 +106865,497 @@\n </compound>\n <compound refid=\"mdrun_8cpp\" kind=\"file\">\n <name>mdrun.cpp</name>\n </compound>\n <compound refid=\"mdrun__main_8h\" kind=\"file\">\n <name>mdrun_main.h</name>\n </compound>\n+ <compound refid=\"nonbonded__bench_8cpp\" kind=\"file\">\n+ 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refid=\"gromacs_2swap_2swapcoords_8cpp_1a2403a53b125b6939029cab9e2bfa79b1\" kind=\"function\">\n+ <name>convertOldToNewGroupFormat</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1aac49b9b79589120e5f86736f19b5fb40\" kind=\"function\">\n+ <name>bConvertFromOldTpr</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1a303ae27c677039d081ec123cb7bb1193\" kind=\"function\">\n+ <name>init_swapcoords</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1a5a6ba54e3bb30f694792a72fe983d415\" kind=\"function\">\n+ <name>finish_swapcoords</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1a1fa7ca9014ca6b09094e24146e4f7139\" kind=\"function\">\n+ <name>need_swap</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1aee789cd0e8c00d7ea9bbc4ca285cb993\" kind=\"function\">\n+ <name>get_index_of_distant_atom</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1af85436adf396ea680ef5b6707a65a6f5\" kind=\"function\">\n+ <name>translate_positions</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1af426484af74eda2d806a103064d8c11b\" kind=\"function\">\n+ <name>apply_modified_positions</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1ac6ec8dd8a6224b7af40e455a3f7c148b\" kind=\"function\">\n+ <name>do_swapcoords</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"programs_2mdrun_2tests_2swapcoords_8cpp\" kind=\"file\">\n+ <name>swapcoords.cpp</name>\n+ </compound>\n <compound refid=\"tabulated__bonded__interactions_8cpp\" kind=\"file\">\n <name>tabulated_bonded_interactions.cpp</name>\n </compound>\n <compound refid=\"termination_8cpp\" kind=\"file\">\n <name>termination.cpp</name>\n </compound>\n <compound refid=\"terminationhelper_8cpp\" kind=\"file\">\n@@ -108296,14 +108287,23 @@\n </compound>\n <compound refid=\"terminationhelper_8h\" kind=\"file\">\n <name>terminationhelper.h</name>\n </compound>\n <compound refid=\"tpitest_8cpp\" kind=\"file\">\n <name>tpitest.cpp</name>\n </compound>\n+ <compound refid=\"gromacs_2mdlib_2trajectory__writing_8cpp\" kind=\"file\">\n+ <name>trajectory_writing.cpp</name>\n+ <member refid=\"gromacs_2mdlib_2trajectory__writing_8cpp_1a4bea5f5cea08742a8c5fdeec55f76663\" kind=\"function\">\n+ <name>do_md_trajectory_writing</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"programs_2mdrun_2tests_2trajectory__writing_8cpp\" kind=\"file\">\n+ <name>trajectory_writing.cpp</name>\n+ </compound>\n <compound refid=\"trajectorycomparison_8cpp\" kind=\"file\">\n <name>trajectorycomparison.cpp</name>\n </compound>\n <compound refid=\"trajectorycomparison_8h\" kind=\"file\">\n <name>trajectorycomparison.h</name>\n </compound>\n <compound refid=\"virtualsites_8cpp\" kind=\"file\">\n@@ -108461,14 +108461,20 @@\n </compound>\n <compound refid=\"trajectoryreader_8h\" kind=\"file\">\n <name>trajectoryreader.h</name>\n </compound>\n <compound refid=\"xvgtest_8h\" kind=\"file\">\n <name>xvgtest.h</name>\n </compound>\n+ <compound refid=\"interactivetest_8cpp\" kind=\"file\">\n+ <name>interactivetest.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2interactivetest_8cpp\" kind=\"file\">\n+ <name>interactivetest.cpp</name>\n+ </compound>\n <compound refid=\"loggertest_8cpp\" kind=\"file\">\n <name>loggertest.cpp</name>\n </compound>\n <compound refid=\"mpi__printer_8cpp\" kind=\"file\">\n <name>mpi_printer.cpp</name>\n </compound>\n <compound refid=\"mpi__printer_8h\" kind=\"file\">\n@@ -108518,20 +108524,14 @@\n </compound>\n <compound refid=\"testmatchers_8cpp\" kind=\"file\">\n <name>testmatchers.cpp</name>\n </compound>\n <compound refid=\"testoptions_8cpp\" kind=\"file\">\n <name>testoptions.cpp</name>\n </compound>\n- <compound refid=\"interactivetest_8cpp\" kind=\"file\">\n- <name>interactivetest.cpp</name>\n- </compound>\n- <compound refid=\"tests_2interactivetest_8cpp\" kind=\"file\">\n- <name>interactivetest.cpp</name>\n- </compound>\n <compound refid=\"mpitest_8cpp\" kind=\"file\">\n <name>mpitest.cpp</name>\n </compound>\n <compound refid=\"tests_2mpitest_8cpp\" kind=\"file\">\n <name>mpitest.cpp</name>\n </compound>\n <compound refid=\"naming_8cpp\" kind=\"file\">\n"}]}]}, {"source1": "./usr/share/doc/gromacs/html/doxygen/xml/todo.xml.gz", "source2": "./usr/share/doc/gromacs/html/doxygen/xml/todo.xml.gz", "unified_diff": null, "details": [{"source1": "todo.xml", "source2": "todo.xml", "unified_diff": null, "details": [{"source1": "todo.xml", "source2": "todo.xml", "unified_diff": "@@ -2663,15 +2663,15 @@\n <anchor id=\"todo_1_todo000152\"/>\n Change this to class\n </para>\n </listitem>\n <varlistentry>\n <term>\n Member\n- <ref refid=\"pme_8cpp_1a39e800d9a258e0c8a553fa7b71e10dcf\" kindref=\"member\">gmx_pme_init</ref>\n+ <ref refid=\"pme_8h_1a39e800d9a258e0c8a553fa7b71e10dcf\" kindref=\"member\">gmx_pme_init</ref>\n (const\n <ref refid=\"structt__commrec\" kindref=\"compound\">t_commrec</ref>\n *cr, const\n <ref refid=\"structNumPmeDomains\" kindref=\"compound\">NumPmeDomains</ref>\n &numPmeDomains, const\n <ref refid=\"structt__inputrec\" kindref=\"compound\">t_inputrec</ref>\n *ir, const matrix box, real haloExtentForAtomDisplacement, gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj, gmx_bool bReproducible, real ewaldcoeff_q, real ewaldcoeff_lj, int nthread, PmeRunMode runMode,\n@@ -3202,15 +3202,15 @@\n <ndash/>\n renaming coefficients to charges (?)\n </para>\n </listitem>\n <varlistentry>\n <term>\n Member\n- <ref refid=\"pme_8cpp_1a9cfbe9fa691aabaf1a9e10fa06858c96\" kindref=\"member\">pme_run_mode</ref>\n+ <ref refid=\"pme_8h_1a9cfbe9fa691aabaf1a9e10fa06858c96\" kindref=\"member\">pme_run_mode</ref>\n (const gmx_pme_t *pme)\n </term>\n </varlistentry>\n <listitem>\n <para>\n <anchor id=\"todo_1_todo000025\"/>\n This is a rather static data that should be managed by the higher level task scheduler.\n"}]}]}, {"source1": "./usr/share/doc/gromacs/html/manual-2025.2-Debian_2025.2_1.pdf", "source2": "./usr/share/doc/gromacs/html/manual-2025.2-Debian_2025.2_1.pdf", "unified_diff": null, "details": [{"source1": "pdftotext {} -", "source2": "pdftotext {} -", "unified_diff": "@@ -17659,15 +17659,15 @@\n Lindahl, Erik Marklund, Pieter Meulenhoff, Teemu Murtola, Sander Pronk, Alfons Sijbers, Balint Soproni, David\n van der Spoel, Peter Tieleman, Carsten Uphoff, Jon Vincent, Teemu Virolainen, Christian Wennberg, Maarten\n Wolf, Artem Zhmurov\n Project leaders: Berk Hess, Erik Lindahl\n \u00a9 1991 \u2013 2000:\n Department of Biophysical Chemistry, University of Groningen. Nijenborgh 4, 9747 AG Groningen,\n The Netherlands.\n-\u00a9 2001 \u2013 2026:\n+\u00a9 2001 \u2013 2025:\n The GROMACS development teams at the Royal Institute of Technology and Uppsala University,\n Sweden.\n This manual is not complete and has no pretension to be so, due to lack of time of the contributors \u2013 our first\n priority is to improve the software. It is worked on continuously, which in some cases might mean the information\n is not entirely correct.\n Comments on form and content are welcome, please send them to the user discussion forum or the developer\n discussion forum (see our webpage or this section on how to contribute (page 596)), or open an issue on our issue\n"}]}, {"source1": "./usr/share/doc/gromacs/html/reference-manual/preface.html", "source2": "./usr/share/doc/gromacs/html/reference-manual/preface.html", "has_internal_linenos": true, "unified_diff": "@@ -4466,15 +4466,15 @@\n 00011710: 7273 6974 7920 6f66 2047 726f 6e69 6e67 rsity of Groning\n 00011720: 656e 2e0a 4e69 6a65 6e62 6f72 6768 2034 en..Nijenborgh 4\n 00011730: 2c20 3937 3437 2041 4720 4772 6f6e 696e , 9747 AG Gronin\n 00011740: 6765 6e2c 2054 6865 204e 6574 6865 726c gen, The Netherl\n 00011750: 616e 6473 2e3c 2f70 3e0a 3c2f 6469 763e ands.</p>.</div>\n 00011760: 3c2f 626c 6f63 6b71 756f 7465 3e0a 3c70 </blockquote>.<p\n 00011770: 3ec2 a920 3230 3031 20e2 8093 2032 3032 >.. 2001 ... 202\n-00011780: 363a 3c2f 703e 0a3c 626c 6f63 6b71 756f 6:</p>.<blockquo\n+00011780: 353a 3c2f 703e 0a3c 626c 6f63 6b71 756f 5:</p>.<blockquo\n 00011790: 7465 3e0a 3c64 6976 3e3c 703e 5468 6520 te>.<div><p>The \n 000117a0: 4752 4f4d 4143 5320 6465 7665 6c6f 706d GROMACS developm\n 000117b0: 656e 7420 7465 616d 7320 6174 2074 6865 ent teams at the\n 000117c0: 2052 6f79 616c 2049 6e73 7469 7475 7465 Royal Institute\n 000117d0: 206f 6620 5465 6368 6e6f 6c6f 6779 2061 of Technology a\n 000117e0: 6e64 0a55 7070 7361 6c61 2055 6e69 7665 nd.Uppsala Unive\n 000117f0: 7273 6974 792c 2053 7765 6465 6e2e 3c2f rsity, Sweden.</\n", "details": [{"source1": "html2text {}", "source2": "html2text {}", "unified_diff": "@@ -458,15 +458,15 @@\n Lindahl, Erik Marklund, Pieter Meulenhoff, Teemu Murtola, Sander Pronk, Alfons\n Sijbers, Balint Soproni, David van der Spoel, Peter Tieleman, Carsten Uphoff,\n Jon Vincent, Teemu Virolainen, Christian Wennberg, Maarten Wolf, Artem Zhmurov\n Project leaders: Berk Hess, Erik Lindahl\n \u00a9 1991 \u2013 2000:\n Department of Biophysical Chemistry, University of Groningen.\n Nijenborgh 4, 9747 AG Groningen, The Netherlands.\n-\u00a9 2001 \u2013 2026:\n+\u00a9 2001 \u2013 2025:\n The GROMACS development teams at the Royal Institute of Technology\n and Uppsala University, Sweden.\n This manual is not complete and has no pretension to be so, due to lack of time\n of the contributors \u2013 our first priority is to improve the software. It is\n worked on continuously, which in some cases might mean the information is not\n entirely correct.\n Comments on form and content are welcome, please send them to the _\bu_\bs_\be_\br\n"}]}, {"source1": "./usr/share/doc/gromacs/html/searchindex.js", "source2": "./usr/share/doc/gromacs/html/searchindex.js", "unified_diff": null, "details": [{"source1": "js-beautify {}", "source2": "js-beautify {}", "unified_diff": "@@ -11123,15 +11123,15 @@\n \"2019\": [30, 38, 193, 204, 239, 240, 241, 242, 259, 265, 266, 267, 268, 269, 282, 294, 372],\n \"2020\": [4, 11, 15, 17, 28, 38, 180, 193, 255, 275, 281, 282, 283, 284, 285, 286, 287, 311, 337, 349, 372],\n \"2021\": [38, 193, 266, 269, 270, 291, 297, 298, 299, 300, 301, 302, 311, 326, 372],\n \"2022\": [0, 17, 27, 28, 38, 271, 285, 286, 307, 313, 314, 315, 316, 317, 318, 327, 372],\n \"2023\": [38, 122, 193, 287, 301, 302, 323, 329, 330, 331, 332, 333, 334, 372],\n \"2024\": [37, 38, 80, 83, 122, 195, 242, 315, 316, 317, 318, 339, 345, 346, 353, 354, 367],\n \"2025\": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 347, 348, 350, 351, 352, 353, 354, 355, 356, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376],\n- \"2026\": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376],\n+ \"2026\": [249, 357],\n \"2027\": 249,\n \"2028\": 249,\n \"2029\": 223,\n \"2031\": 242,\n \"2032\": [49, 193, 242],\n \"2033\": 223,\n \"2037\": [223, 239, 250],\n"}]}]}]}]}]}