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"unified_diff": "@@ -1,13 +1,13 @@\n Package: gromacs-data\n Source: gromacs\n Version: 2025.3-1\n Architecture: all\n Maintainer: Debichem Team \n-Installed-Size: 329282\n+Installed-Size: 329277\n Depends: libjs-mathjax\n Recommends: gromacs\n Section: science\n Priority: optional\n Multi-Arch: foreign\n Homepage: https://www.gromacs.org/\n Description: GROMACS molecular dynamics sim, data and documentation\n"}, {"source1": "./md5sums", "source2": "./md5sums", "unified_diff": null, "details": [{"source1": "./md5sums", "source2": "./md5sums", "comments": ["Files differ"], "unified_diff": null}]}]}]}, {"source1": "data.tar.xz", "source2": "data.tar.xz", "unified_diff": null, "details": [{"source1": "data.tar", "source2": "data.tar", "unified_diff": null, "details": [{"source1": "file list", "source2": "file list", "unified_diff": "@@ -4908,15 +4908,15 @@\n -rw-r--r-- 0 root (0) root (0) 57841 2025-08-30 20:26:24.000000 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7372 module_sr\n-00001470: 635f 6772 6f6d 6163 735f 696d 6426 2334 c_gromacs_imd\n-00001480: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00001490: 5f67 726f 6d61 6373 5f6d 646c 6962 3c2f _gromacs_mdlib</\n-000014a0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-000014b0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-000014c0: 2223 6266 6266 6266 2220 643d 224d 3132 \"#bfbfbf\" d=\"M12\n-000014d0: 3535 2e34 352c 2d37 3731 2e37 3643 3132 55.45,-771.76C12\n-000014e0: 3039 2e30 322c 2d37 3236 2e30 3520 3130 09.02,-726.05 10\n-000014f0: 3537 2e30 342c 2d35 3531 2e38 3420 3130 57.04,-551.84 10\n-00001500: 3336 2e35 362c 2d34 3832 2e39 3620 3130 36.56,-482.96 10\n-00001510: 3333 2e31 362c 2d34 3731 2e35 3120 3130 33.16,-471.51 10\n-00001520: 3331 2e32 372c 2d34 3636 2e38 2031 3033 31.27,-466.8 103\n-00001530: 362e 3536 2c2d 3435 362e 3039 2031 3034 6.56,-456.09 104\n-00001540: 382e 3231 2c2d 3433 322e 3520 3130 3637 8.21,-432.5 1067\n-00001550: 2e34 382c 2d34 3430 2e39 3220 3130 3833 .48,-440.92 1083\n-00001560: 2e35 362c 2d34 3230 2e30 3920 3130 3938 .56,-420.09 1098\n-00001570: 2e33 322c 2d34 3030 2e39 3720 3131 3232 .32,-400.97 1122\n-00001580: 2e31 382c 2d33 3336 2e39 2031 3133 372e .18,-336.9 1137.\n-00001590: 3631 2c2d 3330 332e 3134 222f 3e0a 3c70 61,-303.14\"/>.<p\n-000015a0: 6f6c 7967 6f6e 2066 696c 6c3d 2223 6266 olygon fill=\"#bf\n-000015b0: 6266 6266 2220 7374 726f 6b65 3d22 2362 bfbf\" stroke=\"#b\n-000015c0: 6662 6662 6622 2070 6f69 6e74 733d 2231 fbfbf\" points=\"1\n-000015d0: 3134 302e 3737 2c2d 3330 342e 3634 2031 140.77,-304.64 1\n-000015e0: 3134 312e 3931 2c2d 3239 342e 3120 3131 141.91,-294.1 11\n-000015f0: 3334 2e34 352c 2d33 3031 2e36 3220 3131 34.45,-301.62 11\n-00001600: 3430 2e37 372c 2d33 3034 2e36 3422 2f3e 40.77,-304.64\"/>\n-00001610: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n-00001620: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00001630: 7479 7065 7320 2d2d 3e0a 3c67 2069 643d types -->.<g id=\n-00001640: 226e 6f64 6533 3022 2063 6c61 7373 3d22 \"node30\" class=\"\n-00001650: 6e6f 6465 223e 0a3c 7469 746c 653e 6d6f node\">.<title>mo\n-00001660: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00001670: 5f6d 6474 7970 6573 3c2f 7469 746c 653e _mdtypes\n-00001680: 0a3c 656c 6c69 7073 6520 6669 6c6c 3d22 ..mdtypes....\n-000017b0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000017c0: 6373 5f69 6d64 2623 3435 3b26 6774 3b6d cs_imd->m\n-000017d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000017e0: 735f 6d64 7479 7065 733c 2f74 6974 6c65 s_mdtypes</title\n-000017f0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-00001800: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n-00001810: 6662 6622 2064 3d22 4d31 3237 352e 3632 fbf\" d=\"M1275.62\n-00001820: 2c2d 3739 362e 3838 4331 3239 302e 3736 ,-796.88C1290.76\n-00001830: 2c2d 3832 322e 3036 2031 3332 382e 3336 ,-822.06 1328.36\n-00001840: 2c2d 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6720 6964 ndline -->.<g id\n-00001930: 3d22 6e6f 6465 3338 2220 636c 6173 733d =\"node38\" class=\n-00001940: 226e 6f64 6522 3e0a 3c74 6974 6c65 3e6d \"node\">.<title>m\n-00001950: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00001960: 735f 636f 6d6d 616e 646c 696e 653c 2f74 s_commandline</t\n-00001970: 6974 6c65 3e0a 3c67 2069 643d 2261 5f6e itle>.<g id=\"a_n\n-00001980: 6f64 6533 3822 3e3c 6120 786c 696e 6b3a ode38\"><a xlink:\n-00001990: 6872 6566 3d22 6772 6f75 705f 5f6d 6f64 href=\"group__mod\n-000019a0: 756c 655f 5f63 6f6d 6d61 6e64 6c69 6e65 ule__commandline\n-000019b0: 2e78 6874 6d6c 2220 7461 7267 6574 3d22 .xhtml\" target=\"\n-000019c0: 5f74 6f70 2220 786c 696e 6b3a 7469 746c _top\" xlink:titl\n-000019d0: 653d 2263 6f6d 6d61 6e64 6c69 6e65 223e e=\"commandline\">\n-000019e0: 0a3c 656c 6c69 7073 6520 6669 6c6c 3d22 .<ellipse fill=\"\n-000019f0: 2366 6665 3463 6322 2073 7472 6f6b 653d #ffe4cc\" stroke=\n-00001a00: 2262 6c61 636b 2220 6378 3d22 3836 382e \"black\" cx=\"868.\n-00001a10: 3536 2220 6379 3d22 2d39 322e 3331 2220 56\" cy=\"-92.31\" \n-00001a20: 7278 3d22 3532 2e31 3522 2072 793d 2231 rx=\"52.15\" ry=\"1\n-00001a30: 332e 3337 222f 3e0a 3c74 6578 7420 7465 3.37\"/>.<text te\n-00001a40: 7874 2d61 6e63 686f 723d 226d 6964 646c xt-anchor=\"middl\n-00001a50: 6522 2078 3d22 3836 382e 3536 2220 793d e\" x=\"868.56\" y=\n-00001a60: 222d 3839 2e38 3122 2066 6f6e 742d 6661 \"-89.81\" font-fa\n-00001a70: 6d69 6c79 3d22 4672 6565 5361 6e73 2220 mily=\"FreeSans\" \n-00001a80: 666f 6e74 2d73 697a 653d 2231 302e 3030 font-size=\"10.00\n-00001a90: 223e 636f 6d6d 616e 646c 696e 653c 2f74 \">commandline</t\n-00001aa0: 6578 743e 0a3c 2f61 3e0a 3c2f 673e 0a3c ext>.</a>.</g>.<\n-00001ab0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n-00001ac0: 7372 635f 6772 6f6d 6163 735f 696d 6426 src_gromacs_imd&\n-00001ad0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00001ae0: 7263 5f67 726f 6d61 6373 5f63 6f6d 6d61 rc_gromacs_comma\n-00001af0: 6e64 6c69 6e65 202d 2d3e 0a3c 6720 6964 ndline -->.<g id\n-00001b00: 3d22 6564 6765 3322 2063 6c61 7373 3d22 =\"edge3\" class=\"\n-00001b10: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n-00001b20: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00001b30: 5f69 6d64 2623 3435 3b26 6774 3b6d 6f64 _imd->mod\n-00001b40: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00001b50: 636f 6d6d 616e 646c 696e 653c 2f74 6974 commandline</tit\n-00001b60: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-00001b70: 6e6f 6e65 2220 7374 726f 6b65 3d22 626c none\" stroke=\"bl\n-00001b80: 6163 6b22 2073 7472 6f6b 652d 6461 7368 ack\" stroke-dash\n-00001b90: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n-00001ba0: 3132 3532 2e30 382c 2d37 3732 2e39 3943 1252.08,-772.99C\n-00001bb0: 3132 3337 2e35 332c 2d37 3633 2e38 3820 1237.53,-763.88 \n-00001bc0: 3132 3136 2e31 312c 2d37 3439 2e35 3220 1216.11,-749.52 \n-00001bd0: 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7263 5f67 726f - module_src_gro\n-00001cc0: 6d61 6373 5f6d 6472 756e 7574 696c 6974 macs_mdrunutilit\n-00001cd0: 7920 2d2d 3e0a 3c67 2069 643d 226e 6f64 y -->.<g id=\"nod\n-00001ce0: 6534 3022 2063 6c61 7373 3d22 6e6f 6465 e40\" class=\"node\n-00001cf0: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n-00001d00: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n-00001d10: 756e 7574 696c 6974 793c 2f74 6974 6c65 unutility</title\n-00001d20: 3e0a 3c67 2069 643d 2261 5f6e 6f64 6534 >.<g id=\"a_node4\n-00001d30: 3022 3e3c 6120 786c 696e 6b3a 6872 6566 0\"><a xlink:href\n-00001d40: 3d22 6772 6f75 705f 5f6d 6f64 756c 655f =\"group__module_\n-00001d50: 5f6d 6472 756e 7574 696c 6974 792e 7868 _mdrunutility.xh\n-00001d60: 746d 6c22 2074 6172 6765 743d 225f 746f tml\" target=\"_to\n-00001d70: 7022 2078 6c69 6e6b 3a74 6974 6c65 3d22 p\" xlink:title=\"\n-00001d80: 6d64 7275 6e75 7469 6c69 7479 223e 0a3c mdrunutility\">.<\n-00001d90: 656c 6c69 7073 6520 6669 6c6c 3d22 2365 ellipse 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le_src_gromacs_i\n-00001e80: 6d64 2623 3435 3b26 6774 3b6d 6f64 756c md->modul\n-00001e90: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00001ea0: 7275 6e75 7469 6c69 7479 202d 2d3e 0a3c runutility -->.<\n-00001eb0: 6720 6964 3d22 6564 6765 3822 2063 6c61 g id=\"edge8\" cla\n-00001ec0: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n-00001ed0: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-00001ee0: 6d61 6373 5f69 6d64 2623 3435 3b26 6774 macs_imd->\n-00001ef0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00001f00: 6163 735f 6d64 7275 6e75 7469 6c69 7479 acs_mdrunutility\n-00001f10: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....<\n-00002010: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00002020: 726f 6d61 6373 5f67 6d78 6c69 6220 2d2d romacs_gmxlib --\n-00002030: 3e0a 3c67 2069 643d 226e 6f64 6534 3622 >..<\n-00002050: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00002060: 5f67 726f 6d61 6373 5f67 6d78 6c69 623c _gromacs_gmxlib<\n-00002070: 2f74 6974 6c65 3e0a 3c65 6c6c 6970 7365 /title>.\n-000020d0: 0a3c 7465 7874 2074 6578 742d 616e 6368 .gmx\n-00002130: 6c69 623c 2f74 6578 743e 0a3c 2f67 3e0a lib..\n-00002140: 3c21 2d2d 206d 6f64 756c 655f 7372 635f \n-00002380: 0a3c 6720 6964 3d22 6e6f 6465 3422 2063 ..module_src_g\n-000023b0: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n-000023c0: 6365 7373 3c2f 7469 746c 653e 0a3c 656c cess..gmxpreproces\n-00002490: 733c 2f74 6578 743e 0a3c 2f67 3e0a 3c21 s....modul\n-00002510: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-00002520: 7870 7265 7072 6f63 6573 7326 2334 353b xpreprocess-\n-00002530: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00002540: 726f 6d61 6373 5f69 6d64 3c2f 7469 746c romacs_imd</titl\n-00002550: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-00002560: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n-00002570: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" 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6163 735f ule_src_gromacs_\n-000036a0: 676d 7870 7265 7072 6f63 6573 7326 2334 gmxpreprocess\n-000036b0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-000036c0: 5f67 726f 6d61 6373 5f65 7761 6c64 3c2f _gromacs_ewald</\n-000036d0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-000036e0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-000036f0: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n-00003700: 2d64 6173 6861 7272 6179 3d22 352c 3222 -dasharray=\"5,2\"\n-00003710: 2064 3d22 4d31 3535 302e 382c 2d31 3038 d=\"M1550.8,-108\n-00003720: 382e 3033 4331 3537 372e 3334 2c2d 3130 8.03C1577.34,-10\n-00003730: 3830 2e34 3120 3136 3132 2e36 332c 2d31 80.41 1612.63,-1\n-00003740: 3036 372e 3733 2031 3633 392e 3536 2c2d 067.73 1639.56,-\n-00003750: 3130 3438 2e37 3920 3136 3832 2e35 352c 1048.79 1682.55,\n-00003760: 2d31 3031 382e 3536 2031 3637 352e 3934 -1018.56 1675.94\n-00003770: 2c2d 3939 322e 3339 2031 3731 362e 3536 ,-992.39 1716.56\n-00003780: 2c2d 3935 392e 3035 2031 3733 332e 3838 ,-959.05 1733.88\n-00003790: 2c2d 3934 342e 3833 2031 3735 352e 3935 ,-944.83 1755.95\n-000037a0: 2c2d 3933 322e 3520 3137 3733 2e33 392c ,-932.5 1773.39,\n-000037b0: 2d39 3233 2e38 3422 2f3e 0a3c 706f 6c79 -923.84\"/>.<poly\n-000037c0: 676f 6e20 6669 6c6c 3d22 2332 3832 6663 gon fill=\"#282fc\n-000037d0: 6322 2073 7472 6f6b 653d 2223 3238 3266 c\" stroke=\"#282f\n-000037e0: 6363 2220 706f 696e 7473 3d22 3137 3735 cc\" points=\"1775\n-000037f0: 2e30 372c 2d39 3236 2e39 3220 3137 3832 .07,-926.92 1782\n-00003800: 2e35 352c 2d39 3139 2e34 3220 3137 3732 .55,-919.42 1772\n-00003810: 2e30 322c 2d39 3230 2e36 3120 3137 3735 .02,-920.61 1775\n-00003820: 2e30 372c 2d39 3236 2e39 3222 2f3e 0a3c .07,-926.92\"/>.<\n-00003830: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n-00003840: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n-00003850: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n-00003860: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00003870: 6d61 6373 5f64 6f6d 6465 6320 2d2d 3e0a macs_domdec -->.\n-00003880: 3c67 2069 643d 2265 6467 6532 3122 2063 <g id=\"edge21\" c\n-00003890: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n-000038a0: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n-000038b0: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n-000038c0: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n-000038d0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000038e0: 646f 6d64 6563 3c2f 7469 746c 653e 0a3c domdec.<\n-000038f0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00003900: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-00003910: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-00003920: 6179 3d22 352c 3222 2064 3d22 4d31 3531 ay=\"5,2\" d=\"M151\n-00003930: 342e 372c 2d31 3038 342e 3531 4331 3532 4.7,-1084.51C152\n-00003940: 312e 3431 2c2d 3130 3434 2e36 3420 3135 1.41,-1044.64 15\n-00003950: 3432 2e31 312c 2d39 3231 2e36 3820 3135 42.11,-921.68 15\n-00003960: 3530 2e37 332c 2d38 3730 2e34 3922 2f3e 50.73,-870.49\"/>\n-00003970: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....\n-00003a30: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00003a40: 6373 5f6d 6472 756e 3c2f 7469 746c 653e cs_mdrun\n-00003a50: 0a3c 6720 6964 3d22 615f 6e6f 6465 3139 ..\n-00003ab0: 3c65 6c6c 6970 7365 2066 696c 6c3d 2223 .mdrun.\n-00003b70: 3c2f 613e 0a3c 2f67 3e0a 3c2f 673e 0a3c ...<\n-00003b80: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00003b90: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n-00003ba0: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n-00003bb0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00003bc0: 6d64 7275 6e20 2d2d 3e0a 3c67 2069 643d mdrun -->..mo\n-00003bf0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00003c00: 5f67 6d78 7072 6570 726f 6365 7373 2623 _gmxpreprocess&#\n-00003c10: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00003c20: 635f 6772 6f6d 6163 735f 6d64 7275 6e3c c_gromacs_mdrun<\n-00003c30: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-00003c40: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-00003c50: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n-00003c60: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n-00003c70: 2220 643d 224d 3135 3138 2e39 312c 2d31 \" d=\"M1518.91,-1\n-00003c80: 3038 342e 3832 4331 3533 362e 3134 2c2d 084.82C1536.14,-\n-00003c90: 3130 3530 2e33 3320 3135 3833 2e36 312c 1050.33 1583.61,\n-00003ca0: 2d39 3439 2e39 3620 3135 3939 2e35 362c -949.96 1599.56,\n-00003cb0: 2d38 3630 2e31 3820 3136 3139 2e37 2c2d -860.18 1619.7,-\n-00003cc0: 3734 362e 3836 2031 3538 392e 3937 2c2d 746.86 1589.97,-\n-00003cd0: 3630 382e 3832 2031 3537 362e 3536 2c2d 608.82 1576.56,-\n-00003ce0: 3535 352e 3722 2f3e 0a3c 706f 6c79 676f 555.7\"/>.<polygo\n-00003cf0: 6e20 6669 6c6c 3d22 2332 3832 6663 6322 n fill=\"#282fcc\"\n-00003d00: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-00003d10: 2220 706f 696e 7473 3d22 3135 3739 2e39 \" points=\"1579.9\n-00003d20: 332c 2d35 3534 2e37 3720 3135 3734 2e30 3,-554.77 1574.0\n-00003d30: 342c 2d35 3435 2e39 3720 3135 3733 2e31 4,-545.97 1573.1\n-00003d40: 362c 2d35 3536 2e35 3220 3135 3739 2e39 6,-556.52 1579.9\n-00003d50: 332c 2d35 3534 2e37 3722 2f3e 0a3c 2f67 3,-554.77\"/>.</g\n-00003d60: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n-00003d70: 635f 6772 6f6d 6163 735f 676d 7870 7265 c_gromacs_gmxpre\n-00003d80: 7072 6f63 6573 7326 2334 353b 2667 743b process->\n-00003d90: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00003da0: 6373 5f6d 646c 6962 202d 2d3e 0a3c 6720 cs_mdlib -->.<g \n-00003db0: 6964 3d22 6564 6765 3133 2220 636c 6173 id=\"edge13\" clas\n-00003dc0: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n-00003dd0: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n-00003de0: 6163 735f 676d 7870 7265 7072 6f63 6573 acs_gmxpreproces\n-00003df0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-00003e00: 5f73 7263 5f67 726f 6d61 6373 5f6d 646c _src_gromacs_mdl\n-00003e10: 6962 3c2f 7469 746c 653e 0a3c 7061 7468 ib......module_src_grom\n-00004030: 6163 735f 6666 743c 2f74 6974 6c65 3e0a acs_fft.\n-00004040: 3c65 6c6c 6970 7365 2066 696c 6c3d 2223 .fft....m\n-00004170: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00004180: 735f 676d 7870 7265 7072 6f63 6573 7326 s_gmxpreprocess&\n-00004190: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-000041a0: 7263 5f67 726f 6d61 6373 5f66 6674 3c2f rc_gromacs_fft</\n-000041b0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-000041c0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-000041d0: 2223 6266 6266 6266 2220 643d 224d 3135 \"#bfbfbf\" d=\"M15\n-000041e0: 3730 2e35 382c 2d31 3039 352e 3931 4331 70.58,-1095.91C1\n-000041f0: 3730 332e 3233 2c2d 3130 3932 2e33 3520 703.23,-1092.35 \n-00004200: 3230 3139 2e39 372c 2d31 3038 302e 3620 2019.97,-1080.6 \n-00004210: 3230 3535 2e35 362c 2d31 3034 382e 3739 2055.56,-1048.79\n-00004220: 2032 3130 362e 3634 2c2d 3130 3033 2e31 2106.64,-1003.1\n-00004230: 3420 3231 3034 2e31 312c 2d39 3132 2e36 4 2104.11,-912.6\n-00004240: 3220 3230 3939 2e36 392c 2d38 3730 2e34 2 2099.69,-870.4\n-00004250: 3122 2f3e 0a3c 706f 6c79 676f 6e20 6669 1\"/>.<polygon fi\n-00004260: 6c6c 3d22 2362 6662 6662 6622 2073 7472 ll=\"#bfbfbf\" str\n-00004270: 6f6b 653d 2223 6266 6266 6266 2220 706f oke=\"#bfbfbf\" po\n-00004280: 696e 7473 3d22 3231 3033 2e31 352c 2d38 ints=\"2103.15,-8\n-00004290: 3639 2e38 3320 3230 3938 2e35 2c2d 3836 69.83 2098.5,-86\n-000042a0: 302e 3331 2032 3039 362e 322c 2d38 3730 0.31 2096.2,-870\n-000042b0: 2e36 3620 3231 3033 2e31 352c 2d38 3639 .66 2103.15,-869\n-000042c0: 2e38 3322 2f3e 0a3c 2f67 3e0a 3c21 2d2d .83\"/>.</g>.<!--\n-000042d0: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n-000042e0: 6163 735f 676d 7870 7265 7072 6f63 6573 acs_gmxpreproces\n-000042f0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-00004300: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n-00004310: 7970 6573 202d 2d3e 0a3c 6720 6964 3d22 ypes -->.<g id=\"\n-00004320: 6564 6765 3136 2220 636c 6173 733d 2265 edge16\" class=\"e\n-00004330: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n-00004340: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00004350: 676d 7870 7265 7072 6f63 6573 7326 2334 gmxpreprocess\n-00004360: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00004370: 5f67 726f 6d61 6373 5f6d 6474 7970 6573 _gromacs_mdtypes\n-00004380: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .....<\n-000044c0: 6720 6964 3d22 6564 6765 3139 2220 636c g id=\"edge19\" cl\n-000044d0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.module_src_gr\n-000044f0: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n-00004500: 6573 7326 2334 353b 2667 743b 6d6f 6475 ess->modu\n-00004510: 6c65 5f73 7263 5f67 726f 6d61 6373 5f63 le_src_gromacs_c\n-00004520: 6f6d 6d61 6e64 6c69 6e65 3c2f 7469 746c ommandline.\n-00004660: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ...\n-000046f0: 0a3c 6720 6964 3d22 6e6f 6465 3339 2220 ..module_src_\n-00004720: 6772 6f6d 6163 735f 676d 7861 6e61 3c2f gromacs_gmxana..\n-00004790: 3c74 6578 7420 7465 7874 2d61 6e63 686f gmxa\n-000047f0: 6e61 3c2f 7465 7874 3e0a 3c2f 673e 0a3c na..<\n-00004800: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00004810: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n-00004820: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n-00004830: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00004840: 676d 7861 6e61 202d 2d3e 0a3c 6720 6964 gmxana -->..m\n-00004870: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00004880: 735f 676d 7870 7265 7072 6f63 6573 7326 s_gmxpreprocess&\n-00004890: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-000048a0: 7263 5f67 726f 6d61 6373 5f67 6d78 616e rc_gromacs_gmxan\n-000048b0: 613c 2f74 6974 6c65 3e0a 3c70 6174 6820 a......module_src_gro\n-00004a20: 6d61 6373 5f67 6d78 7072 6570 726f 6365 macs_gmxpreproce\n-00004a30: 7373 2623 3435 3b26 6774 3b6d 6f64 756c ss->modul\n-00004a40: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00004a50: 7275 6e75 7469 6c69 7479 3c2f 7469 746c runutility......module_\n-00004c70: 7372 635f 6772 6f6d 6163 735f 6e62 6e78 src_gromacs_nbnx\n-00004c80: 6d3c 2f74 6974 6c65 3e0a 3c67 2069 643d m...nb\n-00004da0: 6e78 6d3c 2f74 6578 743e 0a3c 2f61 3e0a nxm..\n-00004db0: 3c2f 673e 0a3c 2f67 3e0a 3c21 2d2d 206d ....module_\n-00004e30: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n-00004e40: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n-00004e50: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00004e60: 6d61 6373 5f6e 626e 786d 3c2f 7469 746c macs_nbnxm</titl\n-00004e70: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-00004e80: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n-00004e90: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n-00004ea0: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n-00004eb0: 4d31 3537 302e 3635 2c2d 3130 3936 2e30 M1570.65,-1096.0\n-00004ec0: 3743 3137 3039 2e37 362c 2d31 3039 312e 7C1709.76,-1091.\n-00004ed0: 3733 2032 3035 302e 3536 2c2d 3130 3731 73 2050.56,-1071\n-00004ee0: 2e31 3220 3230 3530 2e35 362c 2d39 3733 .12 2050.56,-973\n-00004ef0: 2e34 3920 3230 3530 2e35 362c 2d39 3733 .49 2050.56,-973\n-00004f00: 2e34 3920 3230 3530 2e35 362c 2d39 3733 .49 2050.56,-973\n-00004f10: 2e34 3920 3230 3530 2e35 362c 2d39 3038 .49 2050.56,-908\n-00004f20: 2e36 3220 3230 3530 2e35 362c 2d37 3335 .62 2050.56,-735\n-00004f30: 2e33 3120 3230 3838 2e37 312c 2d36 3930 .31 2088.71,-690\n-00004f40: 2e37 3220 3230 3635 2e35 362c 2d35 3138 .72 2065.56,-518\n-00004f50: 2e39 3620 3230 3631 2e37 362c 2d34 3930 .96 2061.76,-490\n-00004f60: 2e37 3720 3230 3631 2e39 342c 2d34 3833 .77 2061.94,-483\n-00004f70: 2e32 3820 3230 3533 2e35 362c 2d34 3536 .28 2053.56,-456\n-00004f80: 2e30 3920 3230 3530 2e38 2c2d 3434 372e .09 2050.8,-447.\n-00004f90: 3132 2032 3034 362e 3839 2c2d 3433 372e 12 2046.89,-437.\n-00004fa0: 3538 2032 3034 332e 3139 2c2d 3432 392e 58 2043.19,-429.\n-00004fb0: 3336 222f 3e0a 3c70 6f6c 7967 6f6e 2066 36\"/>.<polygon f\n-00004fc0: 696c 6c3d 2223 3238 3266 6363 2220 7374 ill=\"#282fcc\" st\n-00004fd0: 726f 6b65 3d22 2332 3832 6663 6322 2070 roke=\"#282fcc\" p\n-00004fe0: 6f69 6e74 733d 2232 3034 362e 3237 2c2d oints=\"2046.27,-\n-00004ff0: 3432 372e 3639 2032 3033 382e 3837 2c2d 427.69 2038.87,-\n-00005000: 3432 302e 3131 2032 3033 392e 3933 2c2d 420.11 2039.93,-\n-00005010: 3433 302e 3636 2032 3034 362e 3237 2c2d 430.66 2046.27,-\n-00005020: 3432 372e 3639 222f 3e0a 3c2f 673e 0a3c 427.69\"/>.</g>.<\n-00005030: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00005040: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n-00005050: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n-00005060: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00005070: 676d 786c 6962 202d 2d3e 0a3c 6720 6964 gmxlib -->.<g id\n-00005080: 3d22 6564 6765 3132 2220 636c 6173 733d =\"edge12\" class=\n-00005090: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n-000050a0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000050b0: 735f 676d 7870 7265 7072 6f63 6573 7326 s_gmxpreprocess&\n-000050c0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-000050d0: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n-000050e0: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b......m\n-000053a0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000053b0: 735f 6170 706c 6965 645f 666f 7263 6573 s_applied_forces\n-000053c0: 5f61 7768 3c2f 7469 746c 653e 0a3c 6720 _awh...awh.\n-000054e0: 3c2f 613e 0a3c 2f67 3e0a 3c2f 673e 0a3c ...<\n-000054f0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00005500: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n-00005510: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n-00005520: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00005530: 6170 706c 6965 645f 666f 7263 6573 5f61 applied_forces_a\n-00005540: 7768 202d 2d3e 0a3c 6720 6964 3d22 6564 wh -->..modul\n-00005570: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-00005580: 7870 7265 7072 6f63 6573 7326 2334 353b xpreprocess-\n-00005590: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-000055a0: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n-000055b0: 6f72 6365 735f 6177 683c 2f74 6974 6c65 orces_awh</title\n-000055c0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-000055d0: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n-000055e0: 6663 6322 2073 7472 6f6b 652d 6461 7368 fcc\" stroke-dash\n-000055f0: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n-00005600: 3134 3534 2e37 322c 2d31 3039 352e 3739 1454.72,-1095.79\n-00005610: 4331 3237 322e 3237 2c2d 3130 3931 2037 C1272.27,-1091 7\n-00005620: 3136 2e34 2c2d 3130 3734 2e34 3720 3633 16.4,-1074.47 63\n-00005630: 392e 3536 2c2d 3130 3438 2e37 3920 3531 9.56,-1048.79 51\n-00005640: 372e 3331 2c2d 3130 3037 2e39 3520 3433 7.31,-1007.95 43\n-00005650: 302e 3536 2c2d 3937 362e 3633 2034 3330 0.56,-976.63 430\n-00005660: 2e35 362c 2d38 3437 2e37 3520 3433 302e .56,-847.75 430.\n-00005670: 3536 2c2d 3834 372e 3735 2034 3330 2e35 56,-847.75 430.5\n-00005680: 362c 2d38 3437 2e37 3520 3433 302e 3536 6,-847.75 430.56\n-00005690: 2c2d 3738 322e 3838 2034 3330 2e35 362c ,-782.88 430.56,\n-000056a0: 2d37 3436 2e37 3420 3434 312e 3331 2c2d -746.74 441.31,-\n-000056b0: 3730 352e 3920 3434 382e 3939 2c2d 3638 705.9 448.99,-68\n-000056c0: 312e 3336 222f 3e0a 3c70 6f6c 7967 6f6e 1.36\"/>.<polygon\n-000056d0: 2066 696c 6c3d 2223 3238 3266 6363 2220 fill=\"#282fcc\" 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module_src_groma\n-00005950: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n-00005960: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00005970: 7372 635f 7465 7374 7574 696c 733c 2f74 src_testutils</t\n-00005980: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-00005990: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-000059a0: 7265 6422 2064 3d22 4d31 3536 392e 352c red\" d=\"M1569.5,\n-000059b0: 2d31 3039 342e 3835 4331 3737 332e 3031 -1094.85C1773.01\n-000059c0: 2c2d 3130 3836 2e32 3820 3234 3533 2e33 ,-1086.28 2453.3\n-000059d0: 382c 2d31 3035 372e 3039 2032 3437 342e 8,-1057.09 2474.\n-000059e0: 3536 2c2d 3130 3438 2e37 3920 3235 3034 56,-1048.79 2504\n-000059f0: 2e33 332c 2d31 3033 372e 3132 2032 3533 .33,-1037.12 253\n-00005a00: 312e 3433 2c2d 3130 3131 2e34 3520 3235 1.43,-1011.45 25\n-00005a10: 3437 2e39 342c 2d39 3933 2e33 3422 2f3e 47.94,-993.34\"/>\n-00005a20: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n-00005a30: 7265 6422 2073 7472 6f6b 653d 2272 6564 red\" stroke=\"red\n-00005a40: 2220 706f 696e 7473 3d22 3235 3530 2e37 \" points=\"2550.7\n-00005a50: 362c 2d39 3935 2e34 3420 3235 3534 2e37 6,-995.44 2554.7\n-00005a60: 352c 2d39 3835 2e36 3220 3235 3435 2e35 5,-985.62 2545.5\n-00005a70: 312c 2d39 3930 2e38 2032 3535 302e 3736 1,-990.8 2550.76\n-00005a80: 2c2d 3939 352e 3434 222f 3e0a 3c2f 673e ,-995.44\"/>.</g>\n-00005a90: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n-00005aa0: 5f67 726f 6d61 6373 5f63 6f6d 7061 7420 _gromacs_compat \n-00005ab0: 2d2d 3e0a 3c67 2069 643d 226e 6f64 6532 -->.<g id=\"node2\n-00005ac0: 3222 2063 6c61 7373 3d22 6e6f 6465 223e 2\" class=\"node\">\n-00005ad0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n-00005ae0: 7263 5f67 726f 6d61 6373 5f63 6f6d 7061 rc_gromacs_compa\n-00005af0: 743c 2f74 6974 6c65 3e0a 3c65 6c6c 6970 t..co\n-00005bb0: 6d70 6174 3c2f 7465 7874 3e0a 3c2f 673e mpat.\n-00005bc0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module\n-00005c30: 5f73 7263 5f67 726f 6d61 6373 5f66 696c _src_gromacs_fil\n-00005c40: 6569 6f26 2334 353b 2667 743b 6d6f 6475 eio->modu\n-00005c50: 6c65 5f73 7263 5f67 726f 6d61 6373 5f63 le_src_gromacs_c\n-00005c60: 6f6d 7061 743c 2f74 6974 6c65 3e0a 3c70 ompat...\n-00005e40: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...\n-00005e90: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00005ea0: 6373 5f74 7261 6a65 6374 6f72 793c 2f74 cs_trajectory</t\n-00005eb0: 6974 6c65 3e0a 3c65 6c6c 6970 7365 2066 itle>.<ellipse f\n-00005ec0: 696c 6c3d 2223 6266 6266 6266 2220 7374 ill=\"#bfbfbf\" st\n-00005ed0: 726f 6b65 3d22 626c 6163 6b22 2063 783d roke=\"black\" cx=\n-00005ee0: 2234 3832 2e35 3622 2063 793d 222d 3231 \"482.56\" cy=\"-21\n-00005ef0: 382e 3035 2220 7278 3d22 3431 2e30 3222 8.05\" rx=\"41.02\"\n-00005f00: 2072 793d 2231 332e 3337 222f 3e0a 3c74 ry=\"13.37\"/>.<t\n-00005f10: 6578 7420 7465 7874 2d61 6e63 686f 723d ext text-anchor=\n-00005f20: 226d 6964 646c 6522 2078 3d22 3438 322e \"middle\" x=\"482.\n-00005f30: 3536 2220 793d 222d 3231 352e 3535 2220 56\" y=\"-215.55\" \n-00005f40: 666f 6e74 2d66 616d 696c 793d 2246 7265 font-family=\"Fre\n-00005f50: 6553 616e 7322 2066 6f6e 742d 7369 7a65 eSans\" font-size\n-00005f60: 3d22 3130 2e30 3022 3e74 7261 6a65 6374 =\"10.00\">traject\n-00005f70: 6f72 793c 2f74 6578 743e 0a3c 2f67 3e0a ory</text>.</g>.\n-00005f80: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n-00005f90: 6772 6f6d 6163 735f 6669 6c65 696f 2623 gromacs_fileio&#\n-00005fa0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00005fb0: 635f 6772 6f6d 6163 735f 7472 616a 6563 c_gromacs_trajec\n-00005fc0: 746f 7279 202d 2d3e 0a3c 6720 6964 3d22 tory -->.<g id=\"\n-00005fd0: 6564 6765 3330 2220 636c 6173 733d 2265 edge30\" class=\"e\n-00005fe0: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n-00005ff0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00006000: 6669 6c65 696f 2623 3435 3b26 6774 3b6d fileio->m\n-00006010: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00006020: 735f 7472 616a 6563 746f 7279 3c2f 7469 s_trajectory</ti\n-00006030: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-00006040: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-00006050: 6266 6266 6266 2220 643d 224d 3934 352e bfbfbf\" d=\"M945.\n-00006060: 3139 2c2d 3731 372e 3838 4338 3834 2e38 19,-717.88C884.8\n-00006070: 352c 2d37 3132 2e36 3320 3733 382e 3734 5,-712.63 738.74\n-00006080: 2c2d 3639 372e 3532 2036 3937 2e35 362c ,-697.52 697.56,\n-00006090: 2d36 3731 2e35 3720 3631 362e 3933 2c2d -671.57 616.93,-\n-000060a0: 3632 302e 3737 2035 3136 2e38 312c 2d33 620.77 516.81,-3\n-000060b0: 3235 2e33 3820 3438 392e 3634 2c2d 3234 25.38 489.64,-24\n-000060c0: 312e 3334 222f 3e0a 3c70 6f6c 7967 6f6e 1.34\"/>.<polygon\n-000060d0: 2066 696c 6c3d 2223 6266 6266 6266 2220 fill=\"#bfbfbf\" \n-000060e0: 7374 726f 6b65 3d22 2362 6662 6662 6622 stroke=\"#bfbfbf\"\n-000060f0: 2070 6f69 6e74 733d 2234 3932 2e39 352c points=\"492.95,\n-00006100: 2d32 3430 2e32 3120 3438 362e 3536 2c2d -240.21 486.56,-\n-00006110: 3233 312e 3736 2034 3836 2e32 382c 2d32 231.76 486.28,-2\n-00006120: 3432 2e33 3520 3439 322e 3935 2c2d 3234 42.35 492.95,-24\n-00006130: 302e 3231 222f 3e0a 3c2f 673e 0a3c 212d 0.21\"/>.</g>.<!-\n-00006140: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n-00006150: 6d61 6373 5f66 696c 6569 6f26 2334 353b macs_fileio-\n-00006160: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00006170: 726f 6d61 6373 5f6d 6474 7970 6573 202d romacs_mdtypes -\n-00006180: 2d3e 0a3c 6720 6964 3d22 6564 6765 3239 ->.<g id=\"edge29\n-00006190: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n-000061a0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n-000061b0: 635f 6772 6f6d 6163 735f 6669 6c65 696f c_gromacs_fileio\n-000061c0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-000061d0: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n-000061e0: 7065 733c 2f74 6974 6c65 3e0a 3c70 6174 pes..\n-000062b0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 .\n-00006320: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module\n-00006390: 5f73 7263 5f67 726f 6d61 6373 5f66 696c _src_gromacs_fil\n-000063a0: 6569 6f26 2334 353b 2667 743b 6d6f 6475 eio->modu\n-000063b0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-000063c0: 6473 7061 6e3c 2f74 6974 6c65 3e0a 3c70 dspan....\n-00006520: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..m\n-00006590: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000065a0: 735f 6669 6c65 696f 2623 3435 3b26 6774 s_fileio->\n-000065b0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-000065c0: 6163 735f 6d64 7275 6e75 7469 6c69 7479 acs_mdrunutility\n-000065d0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ...\n-000066d0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_src_gro\n-00006730: 6d61 6373 5f6d 6f64 756c 6172 7369 6d75 macs_modularsimu\n-00006740: 6c61 746f 723c 2f74 6974 6c65 3e0a 3c67 lator.<\n-00006760: 6120 786c 696e 6b3a 6872 6566 3d22 6772 a xlink:href=\"gr\n-00006770: 6f75 705f 5f6d 6f64 756c 655f 5f6d 6f64 oup__module__mod\n-00006780: 756c 6172 7369 6d75 6c61 746f 722e 7868 ularsimulator.xh\n-00006790: 746d 6c22 2074 6172 6765 743d 225f 746f tml\" target=\"_to\n-000067a0: 7022 2078 6c69 6e6b 3a74 6974 6c65 3d22 p\" xlink:title=\"\n-000067b0: 6d6f 6475 6c61 7273 696d 756c 6174 6f72 modularsimulator\n-000067c0: 223e 0a3c 656c 6c69 7073 6520 6669 6c6c \">..modulars\n-00006880: 696d 756c 6174 6f72 3c2f 7465 7874 3e0a imulator.\n-00006890: 3c2f 613e 0a3c 2f67 3e0a 3c2f 673e 0a3c ...<\n-000068a0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-000068b0: 726f 6d61 6373 5f66 696c 6569 6f26 2334 romacs_fileio\n-000068c0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-000068d0: 5f67 726f 6d61 6373 5f6d 6f64 756c 6172 _gromacs_modular\n-000068e0: 7369 6d75 6c61 746f 7220 2d2d 3e0a 3c67 simulator -->..module_src_gro\n-00006920: 6d61 6373 5f66 696c 6569 6f26 2334 353b macs_fileio-\n-00006930: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00006940: 726f 6d61 6373 5f6d 6f64 756c 6172 7369 romacs_modularsi\n-00006950: 6d75 6c61 746f 723c 2f74 6974 6c65 3e0a mulator.\n-00006960: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 \n-00006a50: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ...\n-00006ac0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_\n-00006b30: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n-00006b40: 696f 2623 3435 3b26 6774 3b6d 6f64 756c io->modul\n-00006b50: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n-00006b60: 786c 6962 3c2f 7469 746c 653e 0a3c 7061 xlib.....\n-00006d40: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-00006d50: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n-00006d60: 6f26 2334 353b 2667 743b 6d6f 6475 6c65 o->module\n-00006d70: 5f73 7263 5f67 726f 6d61 6373 5f61 7070 _src_gromacs_app\n-00006d80: 6c69 6564 5f66 6f72 6365 735f 6177 683c lied_forces_awh<\n-00006d90: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-00006da0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-00006db0: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n-00006dc0: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n-00006dd0: 2220 643d 224d 3934 352e 3432 2c2d 3731 \" d=\"M945.42,-71\n-00006de0: 372e 3237 4338 3539 2e39 382c 2d37 3037 7.27C859.98,-707\n-00006df0: 2e37 3320 3538 392e 3834 2c2d 3637 352e .73 589.84,-675.\n-00006e00: 3833 2034 3932 2e31 342c 2d36 3633 2e37 83 492.14,-663.7\n-00006e10: 3922 2f3e 0a3c 706f 6c79 676f 6e20 6669 9\"/>.<polygon fi\n-00006e20: 6c6c 3d22 2332 3832 6663 6322 2073 7472 ll=\"#282fcc\" str\n-00006e30: 6f6b 653d 2223 3238 3266 6363 2220 706f oke=\"#282fcc\" po\n-00006e40: 696e 7473 3d22 3439 322e 3532 2c2d 3636 ints=\"492.52,-66\n-00006e50: 302e 3331 2034 3832 2e31 372c 2d36 3632 0.31 482.17,-662\n-00006e60: 2e35 3620 3439 312e 3636 2c2d 3636 372e .56 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3e0a 3c67 2069 643d t...t\n-00007220: 6173 6b61 7373 6967 6e6d 656e 743c 2f74 askassignment...<\n-00007240: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...modu\n-000072c0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n-000072d0: 6173 6b61 7373 6967 6e6d 656e 7426 2334 askassignment\n-000072e0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-000072f0: 5f67 726f 6d61 6373 5f6c 6973 7465 645f _gromacs_listed_\n-00007300: 666f 7263 6573 3c2f 7469 746c 653e 0a3c forces.<\n-00007310: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00007320: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-00007330: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-00007340: 6179 3d22 352c 3222 2064 3d22 4d31 3639 ay=\"5,2\" d=\"M169\n-00007350: 382e 3334 2c2d 3339 332e 3633 4331 3731 8.34,-393.63C171\n-00007360: 312e 3632 2c2d 3338 342e 3635 2031 3732 1.62,-384.65 172\n-00007370: 392e 3935 2c2d 3337 322e 3235 2031 3734 9.95,-372.25 174\n-00007380: 342e 3833 2c2d 3336 322e 3139 222f 3e0a 4.83,-362.19\"/>.\n-00007390: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....\n-00007450: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00007460: 6373 5f68 6172 6477 6172 653c 2f74 6974 cs_hardware</tit\n-00007470: 6c65 3e0a 3c65 6c6c 6970 7365 2066 696c le>.<ellipse fil\n-00007480: 6c3d 2223 6266 6266 6266 2220 7374 726f l=\"#bfbfbf\" stro\n-00007490: 6b65 3d22 626c 6163 6b22 2063 783d 2232 ke=\"black\" cx=\"2\n-000074a0: 3236 342e 3536 2220 6379 3d22 2d32 3138 264.56\" cy=\"-218\n-000074b0: 2e30 3522 2072 783d 2233 392e 3722 2072 .05\" rx=\"39.7\" r\n-000074c0: 793d 2231 332e 3337 222f 3e0a 3c74 6578 y=\"13.37\"/>.<tex\n-000074d0: 7420 7465 7874 2d61 6e63 686f 723d 226d t text-anchor=\"m\n-000074e0: 6964 646c 6522 2078 3d22 3232 3634 2e35 iddle\" x=\"2264.5\n-000074f0: 3622 2079 3d22 2d32 3135 2e35 3522 2066 6\" y=\"-215.55\" f\n-00007500: 6f6e 742d 6661 6d69 6c79 3d22 4672 6565 ont-family=\"Free\n-00007510: 5361 6e73 2220 666f 6e74 2d73 697a 653d Sans\" font-size=\n-00007520: 2231 302e 3030 223e 6861 7264 7761 7265 \"10.00\">hardware\n-00007530: 3c2f 7465 7874 3e0a 3c2f 673e 0a3c 212d </text>.</g>.<!-\n-00007540: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n-00007550: 6d61 6373 5f74 6173 6b61 7373 6967 6e6d macs_taskassignm\n-00007560: 656e 7426 2334 353b 2667 743b 6d6f 6475 ent->modu\n-00007570: 6c65 5f73 7263 5f67 726f 6d61 6373 5f68 le_src_gromacs_h\n-00007580: 6172 6477 6172 6520 2d2d 3e0a 3c67 2069 ardware -->.<g i\n-00007590: 643d 2265 6467 6534 3222 2063 6c61 7373 d=\"edge42\" class\n-000075a0: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n-000075b0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000075c0: 6373 5f74 6173 6b61 7373 6967 6e6d 656e cs_taskassignmen\n-000075d0: 7426 2334 353b 2667 743b 6d6f 6475 6c65 t->module\n-000075e0: 5f73 7263 5f67 726f 6d61 6373 5f68 6172 _src_gromacs_har\n-000075f0: 6477 6172 653c 2f74 6974 6c65 3e0a 3c70 dware....<\n-00007770: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00007780: 726f 6d61 6373 5f74 6173 6b61 7373 6967 romacs_taskassig\n-00007790: 6e6d 656e 7426 2334 353b 2667 743b 6d6f nment->mo\n-000077a0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000077b0: 5f65 7761 6c64 202d 2d3e 0a3c 6720 6964 _ewald -->..m\n-000077e0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000077f0: 735f 7461 736b 6173 7369 676e 6d65 6e74 s_taskassignment\n-00007800: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00007810: 7372 635f 6772 6f6d 6163 735f 6577 616c src_gromacs_ewal\n-00007820: 643c 2f74 6974 6c65 3e0a 3c70 6174 6820 d..\n-000078f0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....module\n-000079e0: 5f73 7263 5f67 726f 6d61 6373 5f74 6173 _src_gromacs_tas\n-000079f0: 6b61 7373 6967 6e6d 656e 7426 2334 353b kassignment-\n-00007a00: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00007a10: 726f 6d61 6373 5f64 6f6d 6465 633c 2f74 romacs_domdec</t\n-00007a20: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-00007a30: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-00007a40: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n-00007a50: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n-00007a60: 643d 224d 3136 3837 2e38 322c 2d34 3230 d=\"M1687.82,-420\n-00007a70: 2e31 3843 3137 3030 2e39 332c 2d34 3434 .18C1700.93,-444\n-00007a80: 2e33 3920 3137 3236 2e32 352c 2d34 3939 .39 1726.25,-499\n-00007a90: 2e32 3820 3137 3135 2e35 362c 2d35 3435 .28 1715.56,-545\n-00007aa0: 2e38 3320 3136 3837 2e37 342c 2d36 3636 .83 1687.74,-666\n-00007ab0: 2e39 2031 3636 302e 3035 2c2d 3639 322e .9 1660.05,-692.\n-00007ac0: 3338 2031 3539 332e 3536 2c2d 3739 372e 38 1593.56,-797.\n-00007ad0: 3331 2031 3538 372e 3332 2c2d 3830 372e 31 1587.32,-807.\n-00007ae0: 3136 2031 3537 392e 342c 2d38 3137 2e33 16 1579.4,-817.3\n-00007af0: 3220 3135 3732 2e33 342c 2d38 3235 2e37 2 1572.34,-825.7\n-00007b00: 3722 2f3e 0a3c 706f 6c79 676f 6e20 6669 7\"/>.<polygon fi\n-00007b10: 6c6c 3d22 2332 3832 6663 6322 2073 7472 ll=\"#282fcc\" str\n-00007b20: 6f6b 653d 2223 3238 3266 6363 2220 706f oke=\"#282fcc\" po\n-00007b30: 696e 7473 3d22 3135 3639 2e34 392c 2d38 ints=\"1569.49,-8\n-00007b40: 3233 2e37 3120 3135 3635 2e36 342c 2d38 23.71 1565.64,-8\n-00007b50: 3333 2e35 3920 3135 3734 2e38 312c 2d38 33.59 1574.81,-8\n-00007b60: 3238 2e32 3720 3135 3639 2e34 392c 2d38 28.27 1569.49,-8\n-00007b70: 3233 2e37 3122 2f3e 0a3c 2f67 3e0a 3c21 23.71\"/>.</g>.<!\n-00007b80: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n-00007b90: 6f6d 6163 735f 7461 736b 6173 7369 676e omacs_taskassign\n-00007ba0: 6d65 6e74 2623 3435 3b26 6774 3b6d 6f64 ment->mod\n-00007bb0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00007bc0: 6770 755f 7574 696c 7320 2d2d 3e0a 3c67 gpu_utils -->.<g\n-00007bd0: 2069 643d 2265 6467 6534 3622 2063 6c61 id=\"edge46\" cla\n-00007be0: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n-00007bf0: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-00007c00: 6d61 6373 5f74 6173 6b61 7373 6967 6e6d macs_taskassignm\n-00007c10: 656e 7426 2334 353b 2667 743b 6d6f 6475 ent->modu\n-00007c20: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n-00007c30: 7075 5f75 7469 6c73 3c2f 7469 746c 653e pu_utils\n-00007c40: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ....<\n-00007dd0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00007de0: 726f 6d61 6373 5f74 6173 6b61 7373 6967 romacs_taskassig\n-00007df0: 6e6d 656e 7426 2334 353b 2667 743b 6d6f nment->mo\n-00007e00: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00007e10: 5f6d 646c 6962 202d 2d3e 0a3c 6720 6964 _mdlib -->..m\n-00007e40: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00007e50: 735f 7461 736b 6173 7369 676e 6d65 6e74 s_taskassignment\n-00007e60: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00007e70: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n-00007e80: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b......mod\n-00008010: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00008020: 7461 736b 6173 7369 676e 6d65 6e74 2623 taskassignment&#\n-00008030: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00008040: 635f 6772 6f6d 6163 735f 6d64 7479 7065 c_gromacs_mdtype\n-00008050: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s......module_src_gro\n-00008250: 6d61 6373 5f74 6173 6b61 7373 6967 6e6d macs_taskassignm\n-00008260: 656e 7426 2334 353b 2667 743b 6d6f 6475 ent->modu\n-00008270: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00008280: 6472 756e 7574 696c 6974 793c 2f74 6974 drunutility......mo\n-00008410: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00008420: 5f65 7373 656e 7469 616c 6479 6e61 6d69 _essentialdynami\n-00008430: 6373 3c2f 7469 746c 653e 0a3c 656c 6c69 cs..\n-000084f0: 6573 7365 6e74 6961 6c64 796e 616d 6963 essentialdynamic\n-00008500: 733c 2f74 6578 743e 0a3c 2f67 3e0a 3c21 s....module\n-00008590: 5f73 7263 5f67 726f 6d61 6373 5f74 6173 _src_gromacs_tas\n-000085a0: 6b61 7373 6967 6e6d 656e 7426 2334 353b kassignment-\n-000085b0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-000085c0: 726f 6d61 6373 5f65 7373 656e 7469 616c romacs_essential\n-000085d0: 6479 6e61 6d69 6373 3c2f 7469 746c 653e dynamics\n-000085e0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .\n-000086c0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module_\n+000003c0: 7372 635f 7072 6f67 7261 6d73 5f6d 6472 src_programs_mdr\n+000003d0: 756e 5f74 6573 7473 3c2f 7469 746c 653e un_tests\n+000003e0: 0a3c 6720 6964 3d22 615f 6e6f 6465 3122 ...mdrun_integr\n+00000520: 6174 696f 6e5f 7465 7374 733c 2f74 6578 ation_tests......mo\n+00000590: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000005a0: 5f63 6f6d 6d61 6e64 6c69 6e65 3c2f 7469 _commandline</ti\n+000005b0: 746c 653e 0a3c 6720 6964 3d22 615f 6e6f tle>.<g id=\"a_no\n+000005c0: 6465 3135 223e 3c61 2078 6c69 6e6b 3a68 de15\"><a 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6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00000970: 735f 6861 7264 7761 7265 202d 2d3e 0a3c s_hardware -->.<\n+00000980: 6720 6964 3d22 6e6f 6465 3231 2220 636c g id=\"node21\" cl\n+00000990: 6173 733d 226e 6f64 6522 3e0a 3c74 6974 ass=\"node\">.<tit\n+000009a0: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+000009b0: 6f6d 6163 735f 6861 7264 7761 7265 3c2f omacs_hardware</\n+000009c0: 7469 746c 653e 0a3c 656c 6c69 7073 6520 title>.<ellipse \n+000009d0: 6669 6c6c 3d22 2362 6662 6662 6622 2073 fill=\"#bfbfbf\" s\n+000009e0: 7472 6f6b 653d 2262 6c61 636b 2220 6378 troke=\"black\" cx\n+000009f0: 3d22 3137 3839 2220 6379 3d22 2d32 392e =\"1789\" cy=\"-29.\n+00000a00: 3434 2220 7278 3d22 3339 2e37 2220 7279 44\" rx=\"39.7\" ry\n+00000a10: 3d22 3133 2e33 3722 2f3e 0a3c 7465 7874 =\"13.37\"/>.<text\n+00000a20: 2074 6578 742d 616e 6368 6f72 3d22 6d69 text-anchor=\"mi\n+00000a30: 6464 6c65 2220 783d 2231 3738 3922 2079 ddle\" x=\"1789\" y\n+00000a40: 3d22 2d32 362e 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t;module_src_gro\n+00000b30: 6d61 6373 5f68 6172 6477 6172 653c 2f74 macs_hardware</t\n+00000b40: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00000b50: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00000b60: 2332 6363 6332 3822 2073 7472 6f6b 652d #2ccc28\" stroke-\n+00000b70: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+00000b80: 643d 224d 3234 3733 2e36 352c 2d33 3932 d=\"M2473.65,-392\n+00000b90: 2e39 3443 3234 3735 2e34 342c 2d33 3433 .94C2475.44,-343\n+00000ba0: 2e32 3420 3234 3734 2e36 332c 2d31 3630 .24 2474.63,-160\n+00000bb0: 2e37 3720 3233 3733 2c2d 3738 2e38 3720 .77 2373,-78.87 \n+00000bc0: 3233 3331 2e38 332c 2d34 352e 3720 3139 2331.83,-45.7 19\n+00000bd0: 3732 2e34 372c 2d33 342e 3436 2031 3833 72.47,-34.46 183\n+00000be0: 382e 382c 2d33 312e 3431 222f 3e0a 3c70 8.8,-31.41\"/>.<p\n+00000bf0: 6f6c 7967 6f6e 2066 696c 6c3d 2223 3263 olygon fill=\"#2c\n+00000c00: 6363 3238 2220 7374 726f 6b65 3d22 2332 cc28\" stroke=\"#2\n+00000c10: 6363 6332 3822 2070 6f69 6e74 733d 2231 ccc28\" points=\"1\n+00000c20: 3833 382e 3532 2c2d 3237 2e39 2031 3832 838.52,-27.9 182\n+00000c30: 382e 3435 2c2d 3331 2e31 3820 3138 3338 8.45,-31.18 1838\n+00000c40: 2e33 372c 2d33 342e 3920 3138 3338 2e35 .37,-34.9 1838.5\n+00000c50: 322c 2d32 372e 3922 2f3e 0a3c 2f67 3e0a 2,-27.9\"/>.</g>.\n+00000c60: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n+00000c70: 6772 6f6d 6163 735f 676d 7861 6e61 202d gromacs_gmxana -\n+00000c80: 2d3e 0a3c 6720 6964 3d22 6e6f 6465 3232 ->.<g id=\"node22\n+00000c90: 2220 636c 6173 733d 226e 6f64 6522 3e0a \" class=\"node\">.\n+00000ca0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+00000cb0: 635f 6772 6f6d 6163 735f 676d 7861 6e61 c_gromacs_gmxana\n+00000cc0: 3c2f 7469 746c 653e 0a3c 656c 6c69 7073 ..\n+00000d20: 3c74 6578 7420 7465 7874 2d61 6e63 686f gmxana\n+00000d80: 3c2f 7465 7874 3e0a 3c2f 673e 0a3c 212d ....mod\n+00000e00: 756c 655f 7372 635f 7072 6f67 7261 6d73 ule_src_programs\n+00000e10: 5f6d 6472 756e 5f74 6573 7473 2623 3435 _mdrun_tests-\n+00000e20: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00000e30: 6772 6f6d 6163 735f 676d 7861 6e61 3c2f gromacs_gmxana</\n+00000e40: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00000e50: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00000e60: 2223 3263 6363 3238 2220 7374 726f 6b65 \"#2ccc28\" stroke\n+00000e70: 2d64 6173 6861 7272 6179 3d22 352c 3222 -dasharray=\"5,2\"\n+00000e80: 2064 3d22 4d32 3532 332e 3432 2c2d 3431 d=\"M2523.42,-41\n+00000e90: 372e 3634 4332 3537 392e 3731 2c2d 3433 7.64C2579.71,-43\n+00000ea0: 322e 3036 2032 3636 332c 2d34 3634 2e36 2.06 2663,-464.6\n+00000eb0: 3720 3236 3633 2c2d 3533 312e 3420 3236 7 2663,-531.4 26\n+00000ec0: 3633 2c2d 3738 342e 3838 2032 3636 332c 63,-784.88 2663,\n+00000ed0: 2d37 3834 2e38 3820 3236 3633 2c2d 3738 -784.88 2663,-78\n+00000ee0: 342e 3838 2032 3636 332c 2d39 3032 2e35 4.88 2663,-902.5\n+00000ef0: 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6d6f 6475 6c65 \">.<title>module\n+00000fe0: 5f73 7263 5f67 726f 6d61 6373 5f66 696c _src_gromacs_fil\n+00000ff0: 6569 6f3c 2f74 6974 6c65 3e0a 3c65 6c6c eio..fileio....module_\n+00001130: 7372 635f 7072 6f67 7261 6d73 5f6d 6472 src_programs_mdr\n+00001140: 756e 5f74 6573 7473 2623 3435 3b26 6774 un_tests->\n+00001150: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00001160: 6163 735f 6669 6c65 696f 3c2f 7469 746c acs_fileio</titl\n+00001170: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00001180: 6f6e 6522 2073 7472 6f6b 653d 2223 3263 one\" stroke=\"#2c\n+00001190: 6363 3238 2220 7374 726f 6b65 2d64 6173 cc28\" stroke-das\n+000011a0: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+000011b0: 4d32 3435 342e 3236 2c2d 3431 392e 3832 M2454.26,-419.82\n+000011c0: 4332 3339 352e 3235 2c2d 3435 372e 3331 C2395.25,-457.31\n+000011d0: 2032 3230 362e 3735 2c2d 3537 302e 3836 2206.75,-570.86\n+000011e0: 2032 3033 322c 2d36 3038 2e37 2031 3830 2032,-608.7 180\n+000011f0: 372e 3336 2c2d 3635 372e 3335 2031 3036 7.36,-657.35 106\n+00001200: 382e 3932 2c2d 3635 372e 3839 2038 3934 8.92,-657.89 894\n+00001210: 2e32 372c 2d36 3537 2e33 3122 2f3e 0a3c .27,-657.31\"/>.<\n+00001220: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+00001230: 6363 6332 3822 2073 7472 6f6b 653d 2223 ccc28\" stroke=\"#\n+00001240: 3263 6363 3238 2220 706f 696e 7473 3d22 2ccc28\" points=\"\n+00001250: 3839 342e 3036 2c2d 3635 332e 3831 2038 894.06,-653.81 8\n+00001260: 3834 2e30 352c 2d36 3537 2e32 3820 3839 84.05,-657.28 89\n+00001270: 342e 3033 2c2d 3636 302e 3831 2038 3934 4.03,-660.81 894\n+00001280: 2e30 362c 2d36 3533 2e38 3122 2f3e 0a3c .06,-653.81\"/>.<\n+00001290: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+000012a0: 7372 635f 6772 6f6d 6163 735f 7472 616a src_gromacs_traj\n+000012b0: 6563 746f 7279 202d 2d3e 0a3c 6720 6964 ectory -->.<g id\n+000012c0: 3d22 6e6f 6465 3239 2220 636c 6173 733d =\"node29\" class=\n+000012d0: 226e 6f64 6522 3e0a 3c74 6974 6c65 3e6d \"node\">.<title>m\n+000012e0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000012f0: 735f 7472 616a 6563 746f 7279 3c2f 7469 s_trajectory</ti\n+00001300: 746c 653e 0a3c 656c 6c69 7073 6520 6669 tle>.<ellipse fi\n+00001310: 6c6c 3d22 2362 6662 6662 6622 2073 7472 ll=\"#bfbfbf\" str\n+00001320: 6f6b 653d 2262 6c61 636b 2220 6378 3d22 oke=\"black\" cx=\"\n+00001330: 3139 3832 2220 6379 3d22 2d35 3935 2e32 1982\" cy=\"-595.2\n+00001340: 3722 2072 783d 2234 312e 3032 2220 7279 7\" rx=\"41.02\" ry\n+00001350: 3d22 3133 2e33 3722 2f3e 0a3c 7465 7874 =\"13.37\"/>.<text\n+00001360: 2074 6578 742d 616e 6368 6f72 3d22 6d69 text-anchor=\"mi\n+00001370: 6464 6c65 2220 783d 2231 3938 3222 2079 ddle\" x=\"1982\" y\n+00001380: 3d22 2d35 3932 2e37 3722 2066 6f6e 742d =\"-592.77\" font-\n+00001390: 6661 6d69 6c79 3d22 4672 6565 5361 6e73 family=\"FreeSans\n+000013a0: 2220 666f 6e74 2d73 697a 653d 2231 302e \" font-size=\"10.\n+000013b0: 3030 223e 7472 616a 6563 746f 7279 3c2f 00\">trajectory</\n+000013c0: 7465 7874 3e0a 3c2f 673e 0a3c 212d 2d20 text>.</g>.<!-- \n+000013d0: 6d6f 6475 6c65 5f73 7263 5f70 726f 6772 module_src_progr\n+000013e0: 616d 735f 6d64 7275 6e5f 7465 7374 7326 ams_mdrun_tests&\n+000013f0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00001400: 7263 5f67 726f 6d61 6373 5f74 7261 6a65 rc_gromacs_traje\n+00001410: 6374 6f72 7920 2d2d 3e0a 3c67 2069 643d ctory -->.<g id=\n+00001420: 2265 6467 6532 3737 2220 636c 6173 733d \"edge277\" class=\n+00001430: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+00001440: 6f64 756c 655f 7372 635f 7072 6f67 7261 odule_src_progra\n+00001450: 6d73 5f6d 6472 756e 5f74 6573 7473 2623 ms_mdrun_tests&#\n+00001460: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00001470: 635f 6772 6f6d 6163 735f 7472 616a 6563 c_gromacs_trajec\n+00001480: 746f 7279 3c2f 7469 746c 653e 0a3c 7061 tory...\n+000015b0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...m\n+00001600: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00001610: 735f 676d 7870 7265 7072 6f63 6573 733c s_gmxpreprocess<\n+00001620: 2f74 6974 6c65 3e0a 3c65 6c6c 6970 7365 /title>.<ellipse\n+00001630: 2066 696c 6c3d 2223 6266 6266 6266 2220 fill=\"#bfbfbf\" \n+00001640: 7374 726f 6b65 3d22 626c 6163 6b22 2063 stroke=\"black\" c\n+00001650: 783d 2231 3437 3022 2063 793d 222d 3130 x=\"1470\" cy=\"-10\n+00001660: 3938 2e32 3322 2072 783d 2235 382e 3838 98.23\" rx=\"58.88\n+00001670: 2220 7279 3d22 3133 2e33 3722 2f3e 0a3c \" ry=\"13.37\"/>.<\n+00001680: 7465 7874 2074 6578 742d 616e 6368 6f72 text text-anchor\n+00001690: 3d22 6d69 6464 6c65 2220 783d 2231 3437 =\"middle\" x=\"147\n+000016a0: 3022 2079 3d22 2d31 3039 352e 3733 2220 0\" y=\"-1095.73\" \n+000016b0: 666f 6e74 2d66 616d 696c 793d 2246 7265 font-family=\"Fre\n+000016c0: 6553 616e 7322 2066 6f6e 742d 7369 7a65 eSans\" font-size\n+000016d0: 3d22 3130 2e30 3022 3e67 6d78 7072 6570 =\"10.00\">gmxprep\n+000016e0: 726f 6365 7373 3c2f 7465 7874 3e0a 3c2f rocess</text>.</\n+000016f0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+00001700: 7263 5f70 726f 6772 616d 735f 6d64 7275 rc_programs_mdru\n+00001710: 6e5f 7465 7374 7326 2334 353b 2667 743b n_tests->\n+00001720: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00001730: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n+00001740: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n+00001750: 3238 3322 2063 6c61 7373 3d22 6564 6765 283\" class=\"edge\n+00001760: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+00001770: 5f73 7263 5f70 726f 6772 616d 735f 6d64 _src_programs_md\n+00001780: 7275 6e5f 7465 7374 7326 2334 353b 2667 run_tests-&g\n+00001790: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+000017a0: 6d61 6373 5f67 6d78 7072 6570 726f 6365 macs_gmxpreproce\n+000017b0: 7373 3c2f 7469 746c 653e 0a3c 7061 7468 ss..\n+00001930: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....mod\n+00001980: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00001990: 6d64 7370 616e 3c2f 7469 746c 653e 0a3c mdspan.<\n+000019a0: 656c 6c69 7073 6520 6669 6c6c 3d22 2362 ellipse fill=\"#b\n+000019b0: 6662 6662 6622 2073 7472 6f6b 653d 2262 fbfbf\" stroke=\"b\n+000019c0: 6c61 636b 2220 6378 3d22 3136 3634 2220 lack\" cx=\"1664\" \n+000019d0: 6379 3d22 2d34 3036 2e36 3622 2072 783d cy=\"-406.66\" rx=\n+000019e0: 2233 362e 3132 2220 7279 3d22 3133 2e33 \"36.12\" ry=\"13.3\n+000019f0: 3722 2f3e 0a3c 7465 7874 2074 6578 742d 7\"/>.md\n+00001a50: 7370 616e 3c2f 7465 7874 3e0a 3c2f 673e span.\n+00001a60: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_src_prog\n+00001ae0: 7261 6d73 5f6d 6472 756e 5f74 6573 7473 rams_mdrun_tests\n+00001af0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00001b00: 7372 635f 6772 6f6d 6163 735f 6d64 7370 src_gromacs_mdsp\n+00001b10: 616e 3c2f 7469 746c 653e 0a3c 7061 7468 an......module_src_gro\n+00001c70: 6d61 6373 5f65 7761 6c64 3c2f 7469 746c macs_ewald...ewald......modu\n+00001e20: 6c65 5f73 7263 5f70 726f 6772 616d 735f le_src_programs_\n+00001e30: 6d64 7275 6e5f 7465 7374 7326 2334 353b mdrun_tests-\n+00001e40: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00001e50: 726f 6d61 6373 5f65 7761 6c64 3c2f 7469 romacs_ewald</ti\n+00001e60: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+00001e70: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+00001e80: 3263 6363 3238 2220 7374 726f 6b65 2d64 2ccc28\" stroke-d\n+00001e90: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n+00001ea0: 3d22 4d32 3431 312e 3134 2c2d 3339 372e =\"M2411.14,-397.\n+00001eb0: 3236 4332 3430 312e 3037 2c2d 3339 352e 26C2401.07,-395.\n+00001ec0: 3920 3233 3930 2e37 352c 2d33 3934 2e35 9 2390.75,-394.5\n+00001ed0: 3220 3233 3831 2c2d 3339 332e 3232 2032 2 2381,-393.22 2\n+00001ee0: 3235 392e 3732 2c2d 3337 372e 3036 2032 259.72,-377.06 2\n+00001ef0: 3131 352e 3935 2c2d 3335 382e 3331 2032 115.95,-358.31 2\n+00001f00: 3034 392e 3333 2c2d 3334 392e 3634 222f 049.33,-349.64\"/\n+00001f10: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n+00001f20: 2223 3263 6363 3238 2220 7374 726f 6b65 \"#2ccc28\" stroke\n+00001f30: 3d22 2332 6363 6332 3822 2070 6f69 6e74 =\"#2ccc28\" point\n+00001f40: 733d 2232 3034 392e 3638 2c2d 3334 362e s=\"2049.68,-346.\n+00001f50: 3135 2032 3033 392e 3332 2c2d 3334 382e 15 2039.32,-348.\n+00001f60: 3333 2032 3034 382e 3738 2c2d 3335 332e 33 2048.78,-353.\n+00001f70: 3120 3230 3439 2e36 382c 2d33 3436 2e31 1 2049.68,-346.1\n+00001f80: 3522 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 5\"/>.</g>.<!-- m\n+00001f90: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00001fa0: 735f 6f6e 6c69 6e65 6865 6c70 202d 2d3e s_onlinehelp -->\n+00001fb0: 0a3c 6720 6964 3d22 6e6f 6465 3437 2220 .<g id=\"node47\" \n+00001fc0: 636c 6173 733d 226e 6f64 6522 3e0a 3c74 class=\"node\">.<t\n+00001fd0: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+00001fe0: 6772 6f6d 6163 735f 6f6e 6c69 6e65 6865 gromacs_onlinehe\n+00001ff0: 6c70 3c2f 7469 746c 653e 0a3c 6720 6964 lp...onlinehelp...<\n+00002130: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mod\n+00002390: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000023a0: 746f 6f6c 733c 2f74 6974 6c65 3e0a 3c65 tools.\n+00002400: 0a3c 7465 7874 2074 6578 742d 616e 6368 .tools<\n+00002460: 2f74 6578 743e 0a3c 2f67 3e0a 3c21 2d2d /text>....modul\n+000024e0: 655f 7372 635f 7072 6f67 7261 6d73 5f6d e_src_programs_m\n+000024f0: 6472 756e 5f74 6573 7473 2623 3435 3b26 drun_tests-&\n+00002500: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00002510: 6f6d 6163 735f 746f 6f6c 733c 2f74 6974 omacs_tools</tit\n+00002520: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00002530: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n+00002540: 6363 6332 3822 2073 7472 6f6b 652d 6461 ccc28\" stroke-da\n+00002550: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" 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756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00002890: 735f 6d64 7479 7065 733c 2f74 6974 6c65 s_mdtypes</title\n+000028a0: 3e0a 3c65 6c6c 6970 7365 2066 696c 6c3d >.<ellipse fill=\n+000028b0: 2223 6266 6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" stroke\n+000028c0: 3d22 626c 6163 6b22 2063 783d 2235 3032 =\"black\" cx=\"502\n+000028d0: 2220 6379 3d22 2d39 3732 2e34 3922 2072 \" cy=\"-972.49\" r\n+000028e0: 783d 2233 382e 3337 2220 7279 3d22 3133 x=\"38.37\" ry=\"13\n+000028f0: 2e33 3722 2f3e 0a3c 7465 7874 2074 6578 .37\"/>.<text tex\n+00002900: 742d 616e 6368 6f72 3d22 6d69 6464 6c65 t-anchor=\"middle\n+00002910: 2220 783d 2235 3032 2220 793d 222d 3936 \" x=\"502\" y=\"-96\n+00002920: 392e 3939 2220 666f 6e74 2d66 616d 696c 9.99\" font-famil\n+00002930: 793d 2246 7265 6553 616e 7322 2066 6f6e y=\"FreeSans\" fon\n+00002940: 742d 7369 7a65 3d22 3130 2e30 3022 3e6d t-size=\"10.00\">m\n+00002950: 6474 7970 6573 3c2f 7465 7874 3e0a 3c2f dtypes</text>.</\n+00002960: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+00002970: 7263 5f67 726f 6d61 6373 5f74 6162 6c65 rc_gromacs_table\n+00002980: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+00002990: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n+000029a0: 7970 6573 202d 2d3e 0a3c 6720 6964 3d22 ypes -->.<g id=\"\n+000029b0: 6564 6765 3322 2063 6c61 7373 3d22 6564 edge3\" class=\"ed\n+000029c0: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+000029d0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+000029e0: 6162 6c65 7326 2334 353b 2667 743b 6d6f ables->mo\n+000029f0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00002a00: 5f6d 6474 7970 6573 3c2f 7469 746c 653e _mdtypes\n+00002a10: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......\n+00002b80: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00002b90: 6373 5f74 6162 6c65 7326 2334 353b 2667 cs_tables-&g\n+00002ba0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00002bb0: 6d61 6373 5f66 696c 6569 6f3c 2f74 6974 macs_fileio</tit\n+00002bc0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00002bd0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n+00002be0: 6662 6662 6622 2064 3d22 4d31 3238 362e fbfbf\" d=\"M1286.\n+00002bf0: 3735 2c2d 3130 3333 2e39 3343 3132 3033 75,-1033.93C1203\n+00002c00: 2e39 342c 2d31 3033 312e 3533 2039 3638 .94,-1031.53 968\n+00002c10: 2e37 342c 2d31 3031 362e 3337 2038 3034 .74,-1016.37 804\n+00002c20: 2c2d 3932 332e 3035 2037 3337 2e35 352c ,-923.05 737.55,\n+00002c30: 2d38 3835 2e34 3120 3639 322e 3831 2c2d -885.41 692.81,-\n+00002c40: 3833 392e 3720 3732 352c 2d37 3730 2e34 839.7 725,-770.4\n+00002c50: 3420 3733 302e 3934 2c2d 3735 372e 3637 4 730.94,-757.67\n+00002c60: 2037 3939 2e33 2c2d 3730 332e 3636 2038 799.3,-703.66 8\n+00002c70: 3335 2e32 332c 2d36 3735 2e38 3522 2f3e 35.23,-675.85\"/>\n+00002c80: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n+00002c90: 2362 6662 6662 6622 2073 7472 6f6b 653d #bfbfbf\" stroke=\n+00002ca0: 2223 6266 6266 6266 2220 706f 696e 7473 \"#bfbfbf\" points\n+00002cb0: 3d22 3833 372e 3432 2c2d 3637 382e 3538 =\"837.42,-678.58\n+00002cc0: 2038 3433 2e31 392c 2d36 3639 2e37 2038 843.19,-669.7 8\n+00002cd0: 3333 2e31 342c 2d36 3733 2e30 3420 3833 33.14,-673.04 83\n+00002ce0: 372e 3432 2c2d 3637 382e 3538 222f 3e0a 7.42,-678.58\"/>.\n+00002cf0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+00002d00: 5f73 7263 5f67 726f 6d61 6373 5f74 6162 _src_gromacs_tab\n+00002d10: 6c65 7326 2334 353b 2667 743b 6d6f 6475 les->modu\n+00002d20: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00002d30: 6473 7061 6e20 2d2d 3e0a 3c67 2069 643d dspan -->.<g id=\n+00002d40: 2265 6467 6532 2220 636c 6173 733d 2265 \"edge2\" class=\"e\n+00002d50: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+00002d60: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00002d70: 7461 626c 6573 2623 3435 3b26 6774 3b6d tables->m\n+00002d80: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00002d90: 735f 6d64 7370 616e 3c2f 7469 746c 653e s_mdspan\n+00002da0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..\n+00002f00: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....\n+00003130: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00003140: 6373 5f61 7070 6c69 6564 5f66 6f72 6365 cs_applied_force\n+00003150: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+00003160: 5f73 7263 5f70 726f 6772 616d 735f 6d64 _src_programs_md\n+00003170: 7275 6e5f 7465 7374 733c 2f74 6974 6c65 run_tests</title\n+00003180: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00003190: 6e65 2220 7374 726f 6b65 3d22 7265 6422 ne\" stroke=\"red\"\n+000031a0: 2064 3d22 4d32 3035 392e 3737 2c2d 3436 d=\"M2059.77,-46\n+000031b0: 322e 3331 4332 3133 302e 3132 2c2d 3435 2.31C2130.12,-45\n+000031c0: 332e 3135 2032 3236 352e 3732 2c2d 3433 3.15 2265.72,-43\n+000031d0: 352e 3435 2032 3338 312c 2d34 3230 2e30 5.45 2381,-420.0\n+000031e0: 3920 3233 3837 2e35 352c 2d34 3139 2e32 9 2387.55,-419.2\n+000031f0: 3220 3233 3934 2e33 362c 2d34 3138 2e33 2 2394.36,-418.3\n+00003200: 3120 3234 3031 2e31 382c 2d34 3137 2e33 1 2401.18,-417.3\n+00003210: 3922 2f3e 0a3c 706f 6c79 676f 6e20 6669 9\"/>.<polygon fi\n+00003220: 6c6c 3d22 7265 6422 2073 7472 6f6b 653d ll=\"red\" stroke=\n+00003230: 2272 6564 2220 706f 696e 7473 3d22 3234 \"red\" points=\"24\n+00003240: 3031 2e37 2c2d 3432 302e 3835 2032 3431 01.7,-420.85 241\n+00003250: 312e 3134 2c2d 3431 362e 3035 2032 3430 1.14,-416.05 240\n+00003260: 302e 3737 2c2d 3431 332e 3931 2032 3430 0.77,-413.91 240\n+00003270: 312e 372c 2d34 3230 2e38 3522 2f3e 0a3c 1.7,-420.85\"/>.<\n+00003280: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+00003290: 7372 635f 6772 6f6d 6163 735f 676d 786c src_gromacs_gmxl\n+000032a0: 6962 202d 2d3e 0a3c 6720 6964 3d22 6e6f ib -->.<g id=\"no\n+000032b0: 6465 3522 2063 6c61 7373 3d22 6e6f 6465 de5\" class=\"node\n+000032c0: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+000032d0: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+000032e0: 6c69 623c 2f74 6974 6c65 3e0a 3c65 6c6c lib.\n+00003340: 0a3c 7465 7874 2074 6578 742d 616e 6368 .gmxlib<\n+000033a0: 2f74 6578 743e 0a3c 2f67 3e0a 3c21 2d2d /text>....modu\n+00003420: 6c65 5f73 7263 5f67 726f 6d61 6373 5f61 le_src_gromacs_a\n+00003430: 7070 6c69 6564 5f66 6f72 6365 7326 2334 pplied_forces\n+00003440: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00003450: 5f67 726f 6d61 6373 5f67 6d78 6c69 623c _gromacs_gmxlib<\n+00003460: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00003470: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00003480: 3d22 2362 6662 6662 6622 2064 3d22 4d31 =\"#bfbfbf\" d=\"M1\n+00003490: 3937 362e 3734 2c2d 3438 302e 3034 4331 976.74,-480.04C1\n+000034a0: 3934 352e 3031 2c2d 3438 382e 3935 2031 945.01,-488.95 1\n+000034b0: 3839 372e 3332 2c2d 3530 332e 3233 2031 897.32,-503.23 1\n+000034c0: 3835 372c 2d35 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7263 ..\n+00004810: 3c67 2069 643d 2265 6467 6531 3722 2063 .module_src_g\n+00004840: 726f 6d61 6373 5f61 7070 6c69 6564 5f66 romacs_applied_f\n+00004850: 6f72 6365 7326 2334 353b 2667 743b 6d6f orces->mo\n+00004860: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00004870: 5f68 6172 6477 6172 653c 2f74 6974 6c65 _hardware....\n+000049c0: 0a3c 6720 6964 3d22 6e6f 6465 3236 2220 ..module_src_\n+000049f0: 6772 6f6d 6163 735f 6f70 7469 6f6e 733c gromacs_options<\n+00004a00: 2f74 6974 6c65 3e0a 3c67 2069 643d 2261 /title>..\n+00004ac0: 0a3c 7465 7874 2074 6578 742d 616e 6368 .option\n+00004b20: 733c 2f74 6578 743e 0a3c 2f61 3e0a 3c2f s......module_\n+00004bb0: 7372 635f 6772 6f6d 6163 735f 6170 706c src_gromacs_appl\n+00004bc0: 6965 645f 666f 7263 6573 2623 3435 3b26 ied_forces-&\n+00004bd0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00004be0: 6f6d 6163 735f 6f70 7469 6f6e 733c 2f74 omacs_options</t\n+00004bf0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path 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676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+00005ac0: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+00005ad0: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+00005ae0: 3439 352e 3238 2c2d 3735 392e 3733 2034 495.28,-759.73 4\n+00005af0: 3936 2e35 392c 2d37 3730 2e32 3420 3530 96.59,-770.24 50\n+00005b00: 322e 3132 2c2d 3736 312e 3231 2034 3935 2.12,-761.21 495\n+00005b10: 2e32 382c 2d37 3539 2e37 3322 2f3e 0a3c .28,-759.73\"/>.<\n+00005b20: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+00005b30: 7372 635f 6772 6f6d 6163 735f 7377 6170 src_gromacs_swap\n+00005b40: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00005b50: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n+00005b60: 6e75 7469 6c69 7479 202d 2d3e 0a3c 6720 nutility -->.<g \n+00005b70: 6964 3d22 6564 6765 3233 2220 636c 6173 id=\"edge23\" clas\n+00005b80: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n+00005b90: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n+00005ba0: 6163 735f 7377 6170 2623 3435 3b26 6774 acs_swap->\n+00005bb0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00005bc0: 6163 735f 6d64 7275 6e75 7469 6c69 7479 acs_mdrunutility\n+00005bd0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ...\n+00005cf0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_\n+00005d60: 7372 635f 6772 6f6d 6163 735f 7377 6170 src_gromacs_swap\n+00005d70: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00005d80: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n+00005d90: 7065 733c 2f74 6974 6c65 3e0a 3c70 6174 pes......module_src_grom\n+00005f40: 6163 735f 7377 6170 2623 3435 3b26 6774 acs_swap->\n+00005f50: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00005f60: 6163 735f 6d64 6c69 623c 2f74 6974 6c65 acs_mdlib......module_src_gro\n+00006180: 6d61 6373 5f73 7761 7026 2334 353b 2667 macs_swap-&g\n+00006190: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+000061a0: 6d61 6373 5f66 696c 6569 6f3c 2f74 6974 macs_fileio...\n+000062b0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...modu\n+00006320: 6c65 5f73 7263 5f67 726f 6d61 6373 5f73 le_src_gromacs_s\n+00006330: 7761 7026 2334 353b 2667 743b 6d6f 6475 wap->modu\n+00006340: 6c65 5f73 7263 5f67 726f 6d61 6373 5f64 le_src_gromacs_d\n+00006350: 6f6d 6465 633c 2f74 6974 6c65 3e0a 3c70 omdec....\n+000064a0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_\n+00006510: 7372 635f 6772 6f6d 6163 735f 676d 786c src_gromacs_gmxl\n+00006520: 6962 2623 3435 3b26 6774 3b6d 6f64 756c ib->modul\n+00006530: 655f 7372 635f 6772 6f6d 6163 735f 7461 e_src_gromacs_ta\n+00006540: 626c 6573 3c2f 7469 746c 653e 0a3c 7061 bles.....\n+00006760: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+00006770: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n+00006780: 6226 2334 353b 2667 743b 6d6f 6475 6c65 b->module\n+00006790: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n+000067a0: 7970 6573 3c2f 7469 746c 653e 0a3c 7061 ypes....\n+000068d0: 0a3c 6720 6964 3d22 6564 6765 3235 2220 ..module_src_\n+00006900: 6772 6f6d 6163 735f 676d 786c 6962 2623 gromacs_gmxlib&#\n+00006910: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00006920: 635f 6772 6f6d 6163 735f 636f 6d6d 616e c_gromacs_comman\n+00006930: 646c 696e 653c 2f74 6974 6c65 3e0a 3c70 dline...\n+00006a20: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...mod\n+00006a90: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00006aa0: 676d 786c 6962 2623 3435 3b26 6774 3b6d gmxlib->m\n+00006ab0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00006ac0: 735f 6d64 6c69 623c 2f74 6974 6c65 3e0a s_mdlib.\n+00006ad0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ..\n+00006bf0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_\n+00006c60: 7372 635f 6772 6f6d 6163 735f 676d 786c src_gromacs_gmxl\n+00006c70: 6962 2623 3435 3b26 6774 3b6d 6f64 756c ib->modul\n+00006c80: 655f 7372 635f 6772 6f6d 6163 735f 6577 e_src_gromacs_ew\n+00006c90: 616c 643c 2f74 6974 6c65 3e0a 3c70 6174 ald.\n+00006da0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module_src_grom\n+00006e70: 6163 735f 7574 696c 6974 793c 2f74 6974 acs_utility...utility......mod\n+00007020: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00007030: 7574 696c 6974 7926 2334 353b 2667 743b utility->\n+00007040: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00007050: 6373 5f63 6f6d 7061 743c 2f74 6974 6c65 cs_compat</title\n+00007060: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00007070: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n+00007080: 6663 6322 2064 3d22 4d31 3830 312e 342c fcc\" d=\"M1801.4,\n+00007090: 2d34 3636 2e35 3343 3137 3130 2e34 392c -466.53C1710.49,\n+000070a0: 2d34 3539 2e38 3420 3134 3230 2e39 382c -459.84 1420.98,\n+000070b0: 2d34 3337 2e36 3920 3133 3239 2c2d 3432 -437.69 1329,-42\n+000070c0: 302e 3039 2031 3332 362e 3533 2c2d 3431 0.09 1326.53,-41\n+000070d0: 392e 3632 2031 3332 342c 2d34 3139 2e30 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.<title>module_s\n+000071c0: 7263 5f67 726f 6d61 6373 5f67 7075 5f75 rc_gromacs_gpu_u\n+000071d0: 7469 6c73 3c2f 7469 746c 653e 0a3c 656c tils..gpu_u\n+00007290: 7469 6c73 3c2f 7465 7874 3e0a 3c2f 673e tils.\n+000072a0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...mo\n+00007310: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00007320: 5f75 7469 6c69 7479 2623 3435 3b26 6774 _utility->\n+00007330: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00007340: 6163 735f 6770 755f 7574 696c 733c 2f74 acs_gpu_utils</t\n+00007350: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00007360: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00007370: 2362 6662 6662 6622 2064 3d22 4d31 3832 #bfbfbf\" d=\"M182\n+00007380: 342e 3031 2c2d 3435 362e 3233 4331 3832 4.01,-456.23C182\n+00007390: 302e 392c 2d34 3334 2031 3832 322c 2d33 0.9,-434 1822,-3\n+000073a0: 3835 2e36 3120 3138 3232 2c2d 3334 342e 85.61 1822,-344.\n+000073b0: 3739 2031 3832 322c 2d33 3434 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6c65 5f73 7263 5f67 726f t;module_src_gro\n+00007670: 6d61 6373 5f67 6d78 6c69 6220 2d2d 3e0a macs_gmxlib -->.\n+00007680: 3c67 2069 643d 2265 6467 6533 3422 2063 <g id=\"edge34\" c\n+00007690: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n+000076a0: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+000076b0: 726f 6d61 6373 5f6e 626e 786d 2623 3435 romacs_nbnxm-\n+000076c0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+000076d0: 6772 6f6d 6163 735f 676d 786c 6962 3c2f gromacs_gmxlib</\n+000076e0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+000076f0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00007700: 2223 6266 6266 6266 2220 643d 224d 3936 \"#bfbfbf\" d=\"M96\n+00007710: 372e 3935 2c2d 3935 2e30 3243 3830 392e 7.95,-95.02C809.\n+00007720: 3132 2c2d 3130 332e 3533 2031 3134 2e30 12,-103.53 114.0\n+00007730: 312c 2d31 3430 2e38 3320 3131 332c 2d31 1,-140.83 113,-1\n+00007740: 3431 2e37 3420 3632 2e32 2c2d 3138 372e 41.74 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3833 2e39 3620 3132 322c 2d39 3233 -883.96 122,-923\n+00007a10: 2e30 3520 3137 352e 3839 2c2d 3935 372e .05 175.89,-957.\n+00007a20: 3832 2033 3634 2e32 362c 2d39 3637 2e36 82 364.26,-967.6\n+00007a30: 3920 3435 332e 3839 2c2d 3937 302e 3435 9 453.89,-970.45\n+00007a40: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n+00007a50: 6c3d 2272 6564 2220 7374 726f 6b65 3d22 l=\"red\" stroke=\"\n+00007a60: 7265 6422 2070 6f69 6e74 733d 2234 3533 red\" points=\"453\n+00007a70: 2e39 372c 2d39 3733 2e39 3520 3436 342e .97,-973.95 464.\n+00007a80: 3036 2c2d 3937 302e 3734 2034 3534 2e31 06,-970.74 454.1\n+00007a90: 372c 2d39 3636 2e39 3520 3435 332e 3937 7,-966.95 453.97\n+00007aa0: 2c2d 3937 332e 3935 222f 3e0a 3c2f 673e ,-973.95\"/>.</g>\n+00007ab0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n+00007ac0: 5f67 726f 6d61 6373 5f6e 626e 786d 2623 _gromacs_nbnxm&#\n+00007ad0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00007ae0: 635f 6772 6f6d 6163 735f 6d64 6c69 6220 c_gromacs_mdlib \n+00007af0: 2d2d 3e0a 3c67 2069 643d 2265 6467 6533 -->.<g id=\"edge3\n+00007b00: 3522 2063 6c61 7373 3d22 6564 6765 223e 5\" class=\"edge\">\n+00007b10: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+00007b20: 7263 5f67 726f 6d61 6373 5f6e 626e 786d rc_gromacs_nbnxm\n+00007b30: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00007b40: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n+00007b50: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b....\n+00007d20: 0a3c 6720 6964 3d22 6564 6765 3337 2220 ..module_src_\n+00007d50: 6772 6f6d 6163 735f 6e62 6e78 6d26 2334 gromacs_nbnxm\n+00007d60: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00007d70: 5f67 726f 6d61 6373 5f68 6172 6477 6172 _gromacs_hardwar\n+00007d80: 653c 2f74 6974 6c65 3e0a 3c70 6174 6820 e......mo\n+00007ef0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00007f00: 5f6e 626e 786d 2623 3435 3b26 6774 3b6d _nbnxm->m\n+00007f10: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00007f20: 735f 6770 755f 7574 696c 733c 2f74 6974 s_gpu_utils</tit\n+00007f30: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00007f40: 6e6f 6e65 2220 7374 726f 6b65 3d22 7265 none\" stroke=\"re\n+00007f50: 6422 2064 3d22 4d31 3033 322e 3333 2c2d d\" d=\"M1032.33,-\n+00007f60: 3934 2e32 3543 3131 3334 2e34 2c2d 3937 94.25C1134.4,-97\n+00007f70: 2e36 3720 3134 3537 2e36 372c 2d31 3130 .67 1457.67,-110\n+00007f80: 2e38 3220 3137 3233 2c2d 3134 312e 3734 .82 1723,-141.74\n+00007f90: 2031 3733 312e 3032 2c2d 3134 322e 3637 1731.02,-142.67\n+00007fa0: 2031 3733 392e 3439 2c2d 3134 332e 3837 1739.49,-143.87\n+00007fb0: 2031 3734 372e 3631 2c2d 3134 352e 3135 1747.61,-145.15\n+00007fc0: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n+00007fd0: 6c3d 2272 6564 2220 7374 726f 6b65 3d22 l=\"red\" stroke=\"\n+00007fe0: 7265 6422 2070 6f69 6e74 733d 2231 3734 red\" points=\"174\n+00007ff0: 372e 3232 2c2d 3134 382e 3634 2031 3735 7.22,-148.64 175\n+00008000: 372e 3636 2c2d 3134 362e 3831 2031 3734 7.66,-146.81 174\n+00008010: 382e 3336 2c2d 3134 312e 3733 2031 3734 8.36,-141.73 174\n+00008020: 372e 3232 2c2d 3134 382e 3634 222f 3e0a 7.22,-148.64\"/>.\n+00008030: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+00008040: 5f73 7263 5f67 726f 6d61 6373 5f6e 626e _src_gromacs_nbn\n+00008050: 786d 2623 3435 3b26 6774 3b6d 6f64 756c xm->modul\n+00008060: 655f 7372 635f 6772 6f6d 6163 735f 646f e_src_gromacs_do\n+00008070: 6d64 6563 202d 2d3e 0a3c 6720 6964 3d22 mdec -->.<g id=\"\n+00008080: 6564 6765 3336 2220 636c 6173 733d 2265 edge36\" class=\"e\n+00008090: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+000080a0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000080b0: 6e62 6e78 6d26 2334 353b 2667 743b 6d6f nbnxm->mo\n+000080c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000080d0: 5f64 6f6d 6465 633c 2f74 6974 6c65 3e0a _domdec.\n+000080e0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....\n+00008220: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00008230: 6373 5f6c 6973 7465 645f 666f 7263 6573 cs_listed_forces\n+00008240: 3c2f 7469 746c 653e 0a3c 6720 6964 3d22 ...<\n+00008310: 7465 7874 2074 6578 742d 616e 6368 6f72 text text-anchor\n+00008320: 3d22 6d69 6464 6c65 2220 783d 2231 3138 =\"middle\" x=\"118\n+00008330: 3722 2079 3d22 2d32 3135 2e35 3522 2066 7\" y=\"-215.55\" f\n+00008340: 6f6e 742d 6661 6d69 6c79 3d22 4672 6565 ont-family=\"Free\n+00008350: 5361 6e73 2220 666f 6e74 2d73 697a 653d Sans\" font-size=\n+00008360: 2231 302e 3030 223e 6c69 7374 6564 5f66 \"10.00\">listed_f\n+00008370: 6f72 6365 733c 2f74 6578 743e 0a3c 2f61 orces......modul\n+00008400: 655f 7372 635f 6772 6f6d 6163 735f 6e62 e_src_gromacs_nb\n+00008410: 6e78 6d26 2334 353b 2667 743b 6d6f 6475 nxm->modu\n+00008420: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6c le_src_gromacs_l\n+00008430: 6973 7465 645f 666f 7263 6573 3c2f 7469 isted_forces</ti\n+00008440: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+00008450: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+00008460: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n+00008470: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n+00008480: 3d22 4d31 3031 392e 3035 2c2d 3130 332e =\"M1019.05,-103.\n+00008490: 3333 4331 3035 342e 3034 2c2d 3132 342e 33C1054.04,-124.\n+000084a0: 3232 2031 3132 372e 3534 2c2d 3137 322e 22 1127.54,-172.\n+000084b0: 3633 2031 3136 342e 3733 2c2d 3139 392e 63 1164.73,-199.\n+000084c0: 3035 222f 3e0a 3c70 6f6c 7967 6f6e 2066 05\"/>.<polygon f\n+000084d0: 696c 6c3d 2223 3238 3266 6363 2220 7374 ill=\"#282fcc\" st\n+000084e0: 726f 6b65 3d22 2332 3832 6663 6322 2070 roke=\"#282fcc\" p\n+000084f0: 6f69 6e74 733d 2231 3136 322e 3738 2c2d oints=\"1162.78,-\n+00008500: 3230 312e 3936 2031 3137 322e 3934 2c2d 201.96 1172.94,-\n+00008510: 3230 342e 3936 2031 3136 362e 3837 2c2d 204.96 1166.87,-\n+00008520: 3139 362e 3237 2031 3136 322e 3738 2c2d 196.27 1162.78,-\n+00008530: 3230 312e 3936 222f 3e0a 3c2f 673e 0a3c 201.96\"/>.</g>.<\n+00008540: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00008550: 726f 6d61 6373 5f6e 626e 786d 2623 3435 romacs_nbnxm-\n+00008560: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00008570: 6772 6f6d 6163 735f 6577 616c 6420 2d2d gromacs_ewald --\n+00008580: 3e0a 3c67 2069 643d 2265 6467 6533 3922 >.<g id=\"edge39\"\n+00008590: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n+000085a0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+000085b0: 5f67 726f 6d61 6373 5f6e 626e 786d 2623 _gromacs_nbnxm&#\n+000085c0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+000085d0: 635f 6772 6f6d 6163 735f 6577 616c 643c c_gromacs_ewald<\n+000085e0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+000085f0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00008600: 3d22 2332 6363 6332 3822 2073 7472 6f6b =\"#2ccc28\" strok\n+00008610: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+00008620: 2220 643d 224d 3130 3332 2e37 372c 2d39 \" d=\"M1032.77,-9\n+00008630: 332e 3733 4331 3136 312e 3736 2c2d 3935 3.73C1161.76,-95\n+00008640: 2e37 3120 3136 3238 2e38 362c 2d31 3035 .71 1628.86,-105\n+00008650: 2e35 3820 3136 3833 2c2d 3134 312e 3734 .58 1683,-141.74\n+00008660: 2031 3732 302e 312c 2d31 3636 2e35 3220 1720.1,-166.52 \n+00008670: 3136 3934 2e38 392c 2d32 3031 2e35 3820 1694.89,-201.58 \n+00008680: 3137 3238 2c2d 3233 312e 3438 2031 3733 1728,-231.48 173\n+00008690: 332e 3037 2c2d 3233 362e 3036 2031 3931 3.07,-236.06 191\n+000086a0: 302e 3838 2c2d 3330 322e 3039 2031 3938 0.88,-302.09 198\n+000086b0: 322e 3633 2c2d 3333 302e 3233 222f 3e0a 2.63,-330.23\"/>.\n+000086c0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 <polygon fill=\"#\n+000086d0: 3263 6363 3238 2220 7374 726f 6b65 3d22 2ccc28\" stroke=\"\n+000086e0: 2332 6363 6332 3822 2070 6f69 6e74 733d #2ccc28\" points=\n+000086f0: 2231 3938 312e 3434 2c2d 3333 332e 3532 \"1981.44,-333.52\n+00008700: 2031 3939 322e 3032 2c2d 3333 332e 3934 1992.02,-333.94\n+00008710: 2031 3938 342e 3031 2c2d 3332 372e 3031 1984.01,-327.01\n+00008720: 2031 3938 312e 3434 2c2d 3333 332e 3532 1981.44,-333.52\n+00008730: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n+00008740: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00008750: 5f6d 6472 756e 7574 696c 6974 7926 2334 _mdrunutility\n 00008760: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n 00008770: 5f67 726f 6d61 6373 5f67 6d78 6c69 6220 _gromacs_gmxlib \n 00008780: 2d2d 3e0a 3c67 2069 643d 2265 6467 6534 -->.<g id=\"edge4\n-00008790: 3422 2063 6c61 7373 3d22 6564 6765 223e 4\" class=\"edge\">\n+00008790: 3022 2063 6c61 7373 3d22 6564 6765 223e 0\" class=\"edge\">\n 000087a0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n-000087b0: 7263 5f67 726f 6d61 6373 5f74 6173 6b61 rc_gromacs_taska\n-000087c0: 7373 6967 6e6d 656e 7426 2334 353b 2667 ssignment-&g\n-000087d0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-000087e0: 6d61 6373 5f67 6d78 6c69 623c 2f74 6974 macs_gmxlib</tit\n-000087f0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-00008800: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n-00008810: 6662 6662 6622 2064 3d22 4d31 3732 342e fbfbf\" d=\"M1724.\n-00008820: 3134 2c2d 3339 372e 3134 4331 3735 352e 14,-397.14C1755.\n-00008830: 3333 2c2d 3338 392e 3735 2031 3739 372e 33,-389.75 1797.\n-00008840: 3438 2c2d 3337 372e 3038 2031 3833 302e 48,-377.08 1830.\n-00008850: 3536 2c2d 3335 372e 3232 2031 3839 392e 56,-357.22 1899.\n-00008860: 3438 2c2d 3331 352e 3836 2031 3932 392e 48,-315.86 1929.\n-00008870: 3138 2c2d 3330 352e 3439 2031 3936 302e 18,-305.49 1960.\n-00008880: 3536 2c2d 3233 312e 3438 2031 3936 382e 56,-231.48 1968.\n-00008890: 3733 2c2d 3231 322e 3232 2031 3935 362e 73,-212.22 1956.\n-000088a0: 3339 2c2d 3139 302e 3539 2031 3934 342e 39,-190.59 1944.\n-000088b0: 3137 2c2d 3137 352e 3438 222f 3e0a 3c70 17,-175.48\"/>.<p\n-000088c0: 6f6c 7967 6f6e 2066 696c 6c3d 2223 6266 olygon fill=\"#bf\n-000088d0: 6266 6266 2220 7374 726f 6b65 3d22 2362 bfbf\" stroke=\"#b\n-000088e0: 6662 6662 6622 2070 6f69 6e74 733d 2231 fbfbf\" points=\"1\n-000088f0: 3934 362e 3731 2c2d 3137 332e 3037 2031 946.71,-173.07 1\n-00008900: 3933 372e 3532 2c2d 3136 372e 3820 3139 937.52,-167.8 19\n-00008910: 3431 2e34 322c 2d31 3737 2e36 3520 3139 41.42,-177.65 19\n-00008920: 3436 2e37 312c 2d31 3733 2e30 3722 2f3e 46.71,-173.07\"/>\n-00008930: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n-00008940: 655f 7372 635f 6772 6f6d 6163 735f 6f6e e_src_gromacs_on\n-00008950: 6c69 6e65 6865 6c70 202d 2d3e 0a3c 6720 linehelp -->.<g \n-00008960: 6964 3d22 6e6f 6465 3722 2063 6c61 7373 id=\"node7\" class\n-00008970: 3d22 6e6f 6465 223e 0a3c 7469 746c 653e =\"node\">.<title>\n-00008980: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00008990: 6373 5f6f 6e6c 696e 6568 656c 703c 2f74 cs_onlinehelp</t\n-000089a0: 6974 6c65 3e0a 3c67 2069 643d 2261 5f6e itle>.<g id=\"a_n\n-000089b0: 6f64 6537 223e 3c61 2078 6c69 6e6b 3a68 ode7\"><a xlink:h\n-000089c0: 7265 663d 2267 726f 7570 5f5f 6d6f 6475 ref=\"group__modu\n-000089d0: 6c65 5f5f 6f6e 6c69 6e65 6865 6c70 2e78 le__onlinehelp.x\n-000089e0: 6874 6d6c 2220 7461 7267 6574 3d22 5f74 html\" target=\"_t\n-000089f0: 6f70 2220 786c 696e 6b3a 7469 746c 653d op\" xlink:title=\n-00008a00: 226f 6e6c 696e 6568 656c 7022 3e0a 3c65 \"onlinehelp\">.<e\n-00008a10: 6c6c 6970 7365 2066 696c 6c3d 2223 6666 llipse fill=\"#ff\n-00008a20: 6534 6363 2220 7374 726f 6b65 3d22 626c e4cc\" stroke=\"bl\n-00008a30: 6163 6b22 2063 783d 2231 3032 382e 3536 ack\" cx=\"1028.56\n-00008a40: 2220 6379 3d22 2d32 392e 3434 2220 7278 \" cy=\"-29.44\" rx\n-00008a50: 3d22 3432 2e33 3522 2072 793d 2231 332e =\"42.35\" ry=\"13.\n-00008a60: 3337 222f 3e0a 3c74 6578 7420 7465 7874 37\"/>.<text text\n-00008a70: 2d61 6e63 686f 723d 226d 6964 646c 6522 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xlink:h\n-00008b60: 7265 663d 2267 726f 7570 5f5f 6d6f 6475 ref=\"group__modu\n-00008b70: 6c65 5f5f 7377 6170 2e78 6874 6d6c 2220 le__swap.xhtml\" \n-00008b80: 7461 7267 6574 3d22 5f74 6f70 2220 786c target=\"_top\" xl\n-00008b90: 696e 6b3a 7469 746c 653d 2273 7761 7022 ink:title=\"swap\"\n-00008ba0: 3e0a 3c65 6c6c 6970 7365 2066 696c 6c3d >.<ellipse fill=\n-00008bb0: 2223 6535 6363 6666 2220 7374 726f 6b65 \"#e5ccff\" stroke\n-00008bc0: 3d22 626c 6163 6b22 2063 783d 2231 3231 =\"black\" cx=\"121\n-00008bd0: 372e 3536 2220 6379 3d22 2d34 3639 2e35 7.56\" cy=\"-469.5\n-00008be0: 3322 2072 783d 2232 372e 3635 2220 7279 3\" rx=\"27.65\" ry\n-00008bf0: 3d22 3133 2e33 3722 2f3e 0a3c 7465 7874 =\"13.37\"/>.<text\n-00008c00: 2074 6578 742d 616e 6368 6f72 3d22 6d69 text-anchor=\"mi\n-00008c10: 6464 6c65 2220 783d 2231 3231 372e 3536 ddle\" x=\"1217.56\n-00008c20: 2220 793d 222d 3436 372e 3033 2220 666f \" y=\"-467.03\" fo\n-00008c30: 6e74 2d66 616d 696c 793d 2246 7265 6553 nt-family=\"FreeS\n-00008c40: 616e 7322 2066 6f6e 742d 7369 7a65 3d22 ans\" font-size=\"\n-00008c50: 3130 2e30 3022 3e73 7761 703c 2f74 6578 10.00\">swap</tex\n-00008c60: 743e 0a3c 2f61 3e0a 3c2f 673e 0a3c 2f67 t>.</a>.</g>.</g\n-00008c70: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n-00008c80: 635f 6772 6f6d 6163 735f 7377 6170 2623 c_gromacs_swap&#\n-00008c90: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00008ca0: 635f 6772 6f6d 6163 735f 6669 6c65 696f c_gromacs_fileio\n-00008cb0: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n-00008cc0: 3438 2220 636c 6173 733d 2265 6467 6522 48\" class=\"edge\"\n-00008cd0: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n-00008ce0: 7372 635f 6772 6f6d 6163 735f 7377 6170 src_gromacs_swap\n-00008cf0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00008d00: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n-00008d10: 696f 3c2f 7469 746c 653e 0a3c 7061 7468 io......mo\n-00008e60: 6475 6c65 5f73 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stroke=\"#\n-00009170: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-00009180: 3131 3539 2e30 372c 2d33 3033 2e33 3320 1159.07,-303.33 \n-00009190: 3131 3533 2e33 362c 2d32 3934 2e34 2031 1153.36,-294.4 1\n-000091a0: 3135 322e 3236 2c2d 3330 342e 3934 2031 152.26,-304.94 1\n-000091b0: 3135 392e 3037 2c2d 3330 332e 3333 222f 159.07,-303.33\"/\n-000091c0: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >....m\n-00009230: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00009240: 735f 7377 6170 2623 3435 3b26 6774 3b6d s_swap->m\n-00009250: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00009260: 735f 6d64 7479 7065 733c 2f74 6974 6c65 s_mdtypes</title\n-00009270: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-00009280: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n-00009290: 6662 6622 2064 3d22 4d31 3232 322e 3933 fbf\" d=\"M1222.93\n-000092a0: 2c2d 3438 322e 3932 4331 3235 312e 3733 ,-482.92C1251.73\n-000092b0: 2c2d 3534 392e 3432 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3132 3132 2e34 2c2d 3535 352e .83 1212.4,-555.\n-00009490: 3835 2031 3230 362e 3531 2c2d 3536 352e 85 1206.51,-565.\n-000094a0: 3735 2031 3230 302e 3633 2c2d 3537 332e 75 1200.63,-573.\n-000094b0: 3936 222f 3e0a 3c70 6f6c 7967 6f6e 2066 96\"/>.<polygon f\n-000094c0: 696c 6c3d 2223 3238 3266 6363 2220 7374 ill=\"#282fcc\" st\n-000094d0: 726f 6b65 3d22 2332 3832 6663 6322 2070 roke=\"#282fcc\" p\n-000094e0: 6f69 6e74 733d 2231 3139 372e 3638 2c2d oints=\"1197.68,-\n-000094f0: 3537 322e 3035 2031 3139 342e 3339 2c2d 572.05 1194.39,-\n-00009500: 3538 322e 3133 2031 3230 332e 3234 2c2d 582.13 1203.24,-\n-00009510: 3537 362e 3320 3131 3937 2e36 382c 2d35 576.3 1197.68,-5\n-00009520: 3732 2e30 3522 2f3e 0a3c 2f67 3e0a 3c21 72.05\"/>.</g>.<!\n-00009530: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n-00009540: 6f6d 6163 735f 7377 6170 2623 3435 3b26 omacs_swap-&\n-00009550: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00009560: 6f6d 6163 735f 676d 786c 6962 202d 2d3e 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362c 2d35 332e 3033 2031 3032 382e .06,-53.03 1028.\n-00009b30: 3536 2c2d 3433 2e30 3320 3130 3235 2e30 56,-43.03 1025.0\n-00009b40: 362c 2d35 332e 3033 2031 3033 322e 3036 6,-53.03 1032.06\n-00009b50: 2c2d 3533 2e30 3322 2f3e 0a3c 2f67 3e0a ,-53.03\"/>.</g>.\n-00009b60: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n-00009b70: 6772 6f6d 6163 735f 7365 6c65 6374 696f gromacs_selectio\n-00009b80: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n-00009b90: 5f73 7263 5f67 726f 6d61 6373 5f72 616e _src_gromacs_ran\n-00009ba0: 646f 6d20 2d2d 3e0a 3c67 2069 643d 2265 dom -->.<g id=\"e\n-00009bb0: 6467 6535 3522 2063 6c61 7373 3d22 6564 dge55\" class=\"ed\n-00009bc0: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n-00009bd0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f73 le_src_gromacs_s\n-00009be0: 656c 6563 7469 6f6e 2623 3435 3b26 6774 election->\n-00009bf0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00009c00: 6163 735f 7261 6e64 6f6d 3c2f 7469 746c 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535.05,-205.2\n-00009cf0: 3320 3533 372e 3632 2c2d 3230 352e 3920 3 537.62,-205.9 \n-00009d00: 3534 302e 322c 2d32 3036 2e35 3822 2f3e 540.2,-206.58\"/>\n-00009d10: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n-00009d20: 2332 6363 6332 3822 2073 7472 6f6b 653d #2ccc28\" stroke=\n-00009d30: 2223 3263 6363 3238 2220 706f 696e 7473 \"#2ccc28\" points\n-00009d40: 3d22 3533 392e 3534 2c2d 3231 302e 3033 =\"539.54,-210.03\n-00009d50: 2035 3530 2e31 2c2d 3230 392e 3239 2035 550.1,-209.29 5\n-00009d60: 3431 2e33 382c 2d32 3033 2e32 3820 3533 41.38,-203.28 53\n-00009d70: 392e 3534 2c2d 3231 302e 3033 222f 3e0a 9.54,-210.03\"/>.\n-00009d80: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n-00009d90: 5f73 7263 5f67 726f 6d61 6373 5f73 656c _src_gromacs_sel\n-00009da0: 6563 7469 6f6e 2623 3435 3b26 6774 3b6d ection->m\n-00009db0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00009dc0: 735f 6f70 7469 6f6e 7320 2d2d 3e0a 3c67 s_options -->.<g\n-00009dd0: 2069 643d 2265 6467 6535 3322 2063 6c61 id=\"edge53\" cla\n-00009de0: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n-00009df0: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-00009e00: 6d61 6373 5f73 656c 6563 7469 6f6e 2623 macs_selection&#\n-00009e10: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00009e20: 635f 6772 6f6d 6163 735f 6f70 7469 6f6e c_gromacs_option\n-00009e30: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s...<\n-00009f20: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module_\n-0000a190: 7372 635f 6772 6f6d 6163 735f 6c69 7374 src_gromacs_list\n-0000a1a0: 6564 5f66 6f72 6365 7326 2334 353b 2667 ed_forces-&g\n-0000a1b0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0000a1c0: 6d61 6373 5f64 6f6d 6465 633c 2f74 6974 macs_domdec</tit\n-0000a1d0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-0000a1e0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n-0000a1f0: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n-0000a200: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n-0000a210: 224d 3137 3737 2e36 322c 2d33 3537 2e32 \"M1777.62,-357.2\n-0000a220: 3943 3137 3936 2e31 332c 2d34 3032 2e38 9C1796.13,-402.8\n-0000a230: 3820 3138 3338 2e37 322c 2d35 3630 2e30 8 1838.72,-560.0\n-0000a240: 3620 3138 3234 2e35 362c 2d36 3038 2e37 6 1824.56,-608.7\n-0000a250: 2031 3739 302e 3731 2c2d 3732 342e 3938 1790.71,-724.98\n-0000a260: 2031 3635 332e 3239 2c2d 3830 332e 3131 1653.29,-803.11\n-0000a270: 2031 3538 382e 3435 2c2d 3833 322e 3631 1588.45,-832.61\n-0000a280: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n-0000a290: 6c3d 2223 3238 3266 6363 2220 7374 726f l=\"#282fcc\" stro\n-0000a2a0: 6b65 3d22 2332 3832 6663 6322 2070 6f69 ke=\"#282fcc\" poi\n-0000a2b0: 6e74 733d 2231 3538 362e 3739 2c2d 3832 nts=\"1586.79,-82\n-0000a2c0: 392e 3531 2031 3537 392e 3037 2c2d 3833 9.51 1579.07,-83\n-0000a2d0: 362e 3736 2031 3538 392e 3633 2c2d 3833 6.76 1589.63,-83\n-0000a2e0: 352e 3931 2031 3538 362e 3739 2c2d 3832 5.91 1586.79,-82\n-0000a2f0: 392e 3531 222f 3e0a 3c2f 673e 0a3c 212d 9.51\"/>.</g>.<!-\n-0000a300: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n-0000a310: 6d61 6373 5f6c 6973 7465 645f 666f 7263 macs_listed_forc\n-0000a320: 6573 2623 3435 3b26 6774 3b6d 6f64 756c es->modul\n-0000a330: 655f 7372 635f 6772 6f6d 6163 735f 6770 e_src_gromacs_gp\n-0000a340: 755f 7574 696c 7320 2d2d 3e0a 3c67 2069 u_utils -->.<g i\n-0000a350: 643d 2265 6467 6535 3622 2063 6c61 7373 d=\"edge56\" class\n-0000a360: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n-0000a370: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0000a380: 6373 5f6c 6973 7465 645f 666f 7263 6573 cs_listed_forces\n-0000a390: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0000a3a0: 7372 635f 6772 6f6d 6163 735f 6770 755f src_gromacs_gpu_\n-0000a3b0: 7574 696c 733c 2f74 6974 6c65 3e0a 3c70 utils...<\n-0000a580: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>..<\n-0000a5d0: 6720 6964 3d22 6564 6765 3539 2220 636c g id=\"edge59\" cl\n-0000a5e0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.module_src_gr\n-0000a600: 6f6d 6163 735f 6c69 7374 6564 5f66 6f72 omacs_listed_for\n-0000a610: 6365 7326 2334 353b 2667 743b 6d6f 6475 ces->modu\n-0000a620: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-0000a630: 646c 6962 3c2f 7469 746c 653e 0a3c 7061 dlib....<\n-0000a720: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0000a730: 726f 6d61 6373 5f6c 6973 7465 645f 666f romacs_listed_fo\n-0000a740: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n-0000a750: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000a760: 6d64 7479 7065 7320 2d2d 3e0a 3c67 2069 mdtypes -->..\n-0000a790: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0000a7a0: 6373 5f6c 6973 7465 645f 666f 7263 6573 cs_listed_forces\n-0000a7b0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0000a7c0: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n-0000a7d0: 7065 733c 2f74 6974 6c65 3e0a 3c70 6174 pes..\n-0000a8a0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 ..\n-0000a910: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module\n-0000ab20: 5f73 7263 5f67 726f 6d61 6373 5f6c 6973 _src_gromacs_lis\n-0000ab30: 7465 645f 666f 7263 6573 2623 3435 3b26 ted_forces-&\n-0000ab40: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-0000ab50: 6f6d 6163 735f 7461 626c 6573 3c2f 7469 omacs_tables</ti\n-0000ab60: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-0000ab70: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-0000ab80: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n-0000ab90: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n-0000aba0: 3d22 4d31 3733 372e 3039 2c2d 3333 332e =\"M1737.09,-333.\n-0000abb0: 3539 4331 3637 362e 3438 2c2d 3331 372e 59C1676.48,-317.\n-0000abc0: 3335 2031 3534 342e 3237 2c2d 3238 332e 35 1544.27,-283.\n-0000abd0: 3734 2031 3433 302e 3536 2c2d 3236 372e 74 1430.56,-267.\n-0000abe0: 3438 2031 3239 352e 3431 2c2d 3234 382e 48 1295.41,-248.\n-0000abf0: 3135 2038 3732 2e38 342c 2d32 3237 2e31 15 872.84,-227.1\n-0000ac00: 3820 3733 392e 3937 2c2d 3232 302e 3931 8 739.97,-220.91\n-0000ac10: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n-0000ac20: 6c3d 2223 3238 3266 6363 2220 7374 726f l=\"#282fcc\" stro\n-0000ac30: 6b65 3d22 2332 3832 6663 6322 2070 6f69 ke=\"#282fcc\" poi\n-0000ac40: 6e74 733d 2237 3339 2e39 382c 2d32 3137 nts=\"739.98,-217\n-0000ac50: 2e34 3120 3732 392e 3832 2c2d 3232 302e .41 729.82,-220.\n-0000ac60: 3434 2037 3339 2e36 352c 2d32 3234 2e34 44 739.65,-224.4\n-0000ac70: 2037 3339 2e39 382c 2d32 3137 2e34 3122 739.98,-217.41\"\n-0000ac80: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n-0000ac90: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000aca0: 6c69 7374 6564 5f66 6f72 6365 7326 2334 listed_forces\n-0000acb0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0000acc0: 5f67 726f 6d61 6373 5f6d 6472 756e 7574 _gromacs_mdrunut\n-0000acd0: 696c 6974 7920 2d2d 3e0a 3c67 2069 643d ility -->.<g id=\n-0000ace0: 2265 6467 6536 3422 2063 6c61 7373 3d22 \"edge64\" class=\"\n-0000acf0: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n-0000ad00: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000ad10: 5f6c 6973 7465 645f 666f 7263 6573 2623 _listed_forces&#\n-0000ad20: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0000ad30: 635f 6772 6f6d 6163 735f 6d64 7275 6e75 c_gromacs_mdrunu\n-0000ad40: 7469 6c69 7479 3c2f 7469 746c 653e 0a3c tility.<\n-0000ad50: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0000ad60: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-0000ad70: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-0000ad80: 6179 3d22 352c 3222 2064 3d22 4d31 3732 ay=\"5,2\" d=\"M172\n-0000ad90: 392e 3331 2c2d 3335 312e 3834 4331 3539 9.31,-351.84C159\n-0000ada0: 362e 3732 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7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000b1e0: 6770 755f 7574 696c 7320 2d2d 3e0a 3c67 gpu_utils -->.<g\n-0000b1f0: 2069 643d 2265 6467 6536 3522 2063 6c61 id=\"edge65\" cla\n-0000b200: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n-0000b210: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-0000b220: 6d61 6373 5f68 6172 6477 6172 6526 2334 macs_hardware\n-0000b230: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0000b240: 5f67 726f 6d61 6373 5f67 7075 5f75 7469 _gromacs_gpu_uti\n-0000b250: 6c73 3c2f 7469 746c 653e 0a3c 7061 7468 ls......mod\n-0000b4a0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000b4b0: 6577 616c 6426 2334 353b 2667 743b 6d6f ewald->mo\n-0000b4c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000b4d0: 5f68 6172 6477 6172 653c 2f74 6974 6c65 _hardware</title\n-0000b4e0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n-0000b4f0: 6e65 2220 7374 726f 6b65 3d22 7265 6422 ne\" 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wald->mod\n-0000b6d0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0000b6e0: 646f 6d64 6563 3c2f 7469 746c 653e 0a3c domdec.<\n-0000b6f0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0000b700: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-0000b710: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-0000b720: 6179 3d22 352c 3222 2064 3d22 4d31 3737 ay=\"5,2\" d=\"M177\n-0000b730: 362e 352c 2d39 3033 2e32 3143 3137 3332 6.5,-903.21C1732\n-0000b740: 2e32 312c 2d38 3933 2e31 3220 3136 3432 .21,-893.12 1642\n-0000b750: 2e36 2c2d 3837 312e 3232 2031 3539 312e .6,-871.22 1591.\n-0000b760: 3735 2c2d 3835 382e 3136 222f 3e0a 3c70 75,-858.16\"/>.....module_src_gro\n-0000b860: 6d61 6373 5f65 7761 6c64 2623 3435 3b26 macs_ewald-&\n-0000b870: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-0000b880: 6f6d 6163 735f 6770 755f 7574 696c 733c omacs_gpu_utils<\n-0000b890: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>......module\n-0000ba10: 5f73 7263 5f67 726f 6d61 6373 5f65 7761 _src_gromacs_ewa\n-0000ba20: 6c64 2623 3435 3b26 6774 3b6d 6f64 756c ld->modul\n-0000ba30: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-0000ba40: 6c69 623c 2f74 6974 6c65 3e0a 3c70 6174 lib.....\n-0000bc70: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-0000bc80: 7263 5f67 726f 6d61 6373 5f65 7761 6c64 rc_gromacs_ewald\n-0000bc90: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0000bca0: 7372 635f 6772 6f6d 6163 735f 6666 743c src_gromacs_fft<\n-0000bcb0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n-0000bcc0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n-0000bcd0: 3d22 7265 6422 2064 3d22 4d31 3832 382e =\"red\" d=\"M1828.\n-0000bce0: 3339 2c2d 3930 332e 3237 4331 3838 312e 39,-903.27C1881.\n-0000bcf0: 342c 2d38 3932 2e32 3920 3230 3032 2e34 4,-892.29 2002.4\n-0000bd00: 372c 2d38 3637 2e32 3320 3230 3632 2e30 7,-867.23 2062.0\n-0000bd10: 392c 2d38 3534 2e38 3822 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itle>module_src_\n-0000be00: 6772 6f6d 6163 735f 6577 616c 6426 2334 gromacs_ewald\n-0000be10: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0000be20: 5f67 726f 6d61 6373 5f6d 6474 7970 6573 _gromacs_mdtypes\n-0000be30: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n-0000bf80: 0a3c 6720 6964 3d22 6564 6765 3733 2220 ..module_src_\n-0000bfb0: 6772 6f6d 6163 735f 6577 616c 6426 2334 gromacs_ewald\n-0000bfc0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0000bfd0: 5f67 726f 6d61 6373 5f6e 626e 786d 3c2f _gromacs_nbnxm....<\n-0000c140: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0000c150: 726f 6d61 6373 5f65 7761 6c64 2623 3435 romacs_ewald-\n-0000c160: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0000c170: 6772 6f6d 6163 735f 676d 786c 6962 202d gromacs_gmxlib -\n-0000c180: 2d3e 0a3c 6720 6964 3d22 6564 6765 3731 ->..\n-0000c1a0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n-0000c1b0: 635f 6772 6f6d 6163 735f 6577 616c 6426 c_gromacs_ewald&\n-0000c1c0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0000c1d0: 7263 5f67 726f 6d61 6373 5f67 6d78 6c69 rc_gromacs_gmxli\n-0000c1e0: 623c 2f74 6974 6c65 3e0a 3c70 6174 6820 b....\n-0000c3b0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_\n-0000c780: 7372 635f 6772 6f6d 6163 735f 646f 6d64 src_gromacs_domd\n-0000c790: 6563 2623 3435 3b26 6774 3b6d 6f64 756c ec->modul\n-0000c7a0: 655f 7372 635f 6772 6f6d 6163 735f 6c69 e_src_gromacs_li\n-0000c7b0: 7374 6564 5f66 6f72 6365 733c 2f74 6974 sted_forces</tit\n-0000c7c0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-0000c7d0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n-0000c7e0: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n-0000c7f0: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n-0000c800: 224d 3135 3733 2e37 322c 2d38 3335 2e32 \"M1573.72,-835.2\n-0000c810: 3243 3136 3236 2e36 342c 2d38 3037 2e39 2C1626.64,-807.9\n-0000c820: 3320 3137 3731 2e36 352c 2d37 3238 2e35 3 1771.65,-728.5\n-0000c830: 3920 3138 3036 2e35 362c 2d36 3038 2e37 9 1806.56,-608.7\n-0000c840: 2031 3831 392e 3831 2c2d 3536 332e 3139 1819.81,-563.19\n-0000c850: 2031 3738 332e 3339 2c2d 3432 322e 3639 1783.39,-422.69\n-0000c860: 2031 3737 322e 3538 2c2d 3336 372e 3434 1772.58,-367.44\n-0000c870: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n-0000c880: 6c3d 2223 3238 3266 6363 2220 7374 726f l=\"#282fcc\" stro\n-0000c890: 6b65 3d22 2332 3832 6663 6322 2070 6f69 ke=\"#282fcc\" poi\n-0000c8a0: 6e74 733d 2231 3737 352e 3937 2c2d 3336 nts=\"1775.97,-36\n-0000c8b0: 362e 3520 3137 3730 2e37 332c 2d33 3537 6.5 1770.73,-357\n-0000c8c0: 2e32 3920 3137 3639 2e30 382c 2d33 3637 .29 1769.08,-367\n-0000c8d0: 2e37 3520 3137 3735 2e39 372c 2d33 3636 .75 1775.97,-366\n-0000c8e0: 2e35 222f 3e0a 3c2f 673e 0a3c 212d 2d20 .5\"/>.</g>.<!-- \n-0000c8f0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0000c900: 6373 5f64 6f6d 6465 6326 2334 353b 2667 cs_domdec-&g\n-0000c910: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0000c920: 6d61 6373 5f68 6172 6477 6172 6520 2d2d macs_hardware --\n-0000c930: 3e0a 3c67 2069 643d 2265 6467 6538 3222 >.<g id=\"edge82\"\n-0000c940: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n-0000c950: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-0000c960: 5f67 726f 6d61 6373 5f64 6f6d 6465 6326 _gromacs_domdec&\n-0000c970: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0000c980: 7263 5f67 726f 6d61 6373 5f68 6172 6477 rc_gromacs_hardw\n-0000c990: 6172 653c 2f74 6974 6c65 3e0a 3c70 6174 are......<\n-0000cb70: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-0000cb80: 5f67 726f 6d61 6373 5f64 6f6d 6465 6326 _gromacs_domdec&\n-0000cb90: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0000cba0: 7263 5f67 726f 6d61 6373 5f65 7761 6c64 rc_gromacs_ewald\n-0000cbb0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n-0000ccd0: 0a3c 6720 6964 3d22 6564 6765 3833 2220 ..module_src_\n-0000cd00: 6772 6f6d 6163 735f 646f 6d64 6563 2623 gromacs_domdec&#\n-0000cd10: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0000cd20: 635f 6772 6f6d 6163 735f 6d64 7275 6e3c c_gromacs_mdrun<\n-0000cd30: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>......mo\n-0000ced0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000cee0: 5f64 6f6d 6465 6326 2334 353b 2667 743b _domdec->\n-0000cef0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0000cf00: 6373 5f67 7075 5f75 7469 6c73 3c2f 7469 cs_gpu_utils</ti\n-0000cf10: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-0000cf20: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-0000cf30: 6266 6266 6266 2220 643d 224d 3135 3630 bfbfbf\" d=\"M1560\n-0000cf40: 2e39 392c 2d38 3630 2e30 3643 3135 3735 .99,-860.06C1575\n-0000cf50: 2e39 392c 2d38 3837 2e34 3720 3136 3136 .99,-887.47 1616\n-0000cf60: 2e31 322c 2d39 3533 2e36 3720 3136 3639 .12,-953.67 1669\n-0000cf70: 2e35 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635f ;>module_src_\n-0000d060: 6772 6f6d 6163 735f 6d64 6c69 6220 2d2d gromacs_mdlib --\n-0000d070: 3e0a 3c67 2069 643d 2265 6467 6537 3522 >.<g id=\"edge75\"\n-0000d080: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n-0000d090: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-0000d0a0: 5f67 726f 6d61 6373 5f64 6f6d 6465 6326 _gromacs_domdec&\n-0000d0b0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0000d0c0: 7263 5f67 726f 6d61 6373 5f6d 646c 6962 rc_gromacs_mdlib\n-0000d0d0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......modu\n-0000d4b0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f64 le_src_gromacs_d\n-0000d4c0: 6f6d 6465 6326 2334 353b 2667 743b 6d6f omdec->mo\n-0000d4d0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000d4e0: 5f6d 6472 756e 7574 696c 6974 793c 2f74 _mdrunutility</t\n-0000d4f0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-0000d500: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-0000d510: 2332 3832 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2e32 372c 2d34 3230 .39 2030.27,-420\n-0000d7d0: 2e33 3220 3230 3236 2e35 382c 2d34 3330 .32 2026.58,-430\n-0000d7e0: 2e32 3520 3230 3333 2e35 382c 2d34 3330 .25 2033.58,-430\n-0000d7f0: 2e33 3922 2f3e 0a3c 2f67 3e0a 3c21 2d2d .39\"/>.</g>.<!--\n-0000d800: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n-0000d810: 6163 735f 646f 6d64 6563 2623 3435 3b26 acs_domdec-&\n-0000d820: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-0000d830: 6f6d 6163 735f 676d 786c 6962 202d 2d3e omacs_gmxlib -->\n-0000d840: 0a3c 6720 6964 3d22 6564 6765 3737 2220 .<g id=\"edge77\" \n-0000d850: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n-0000d860: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n-0000d870: 6772 6f6d 6163 735f 646f 6d64 6563 2623 gromacs_domdec&#\n-0000d880: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0000d890: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n-0000d8a0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .\n-0000d9d0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module_\n-0000daa0: 7372 635f 6772 6f6d 6163 735f 6170 706c src_gromacs_appl\n-0000dab0: 6965 645f 666f 7263 6573 3c2f 7469 746c ied_forces</titl\n-0000dac0: 653e 0a3c 656c 6c69 7073 6520 6669 6c6c e>.<ellipse fill\n-0000dad0: 3d22 2362 6662 6662 6622 2073 7472 6f6b =\"#bfbfbf\" strok\n-0000dae0: 653d 2262 6c61 636b 2220 6378 3d22 3735 e=\"black\" cx=\"75\n-0000daf0: 312e 3536 2220 6379 3d22 2d33 3433 2e37 1.56\" cy=\"-343.7\n-0000db00: 3922 2072 783d 2235 362e 3634 2220 7279 9\" rx=\"56.64\" ry\n-0000db10: 3d22 3133 2e33 3722 2f3e 0a3c 7465 7874 =\"13.37\"/>.<text\n-0000db20: 2074 6578 742d 616e 6368 6f72 3d22 6d69 text-anchor=\"mi\n-0000db30: 6464 6c65 2220 783d 2237 3531 2e35 3622 ddle\" x=\"751.56\"\n-0000db40: 2079 3d22 2d33 3431 2e32 3922 2066 6f6e y=\"-341.29\" fon\n-0000db50: 742d 6661 6d69 6c79 3d22 4672 6565 5361 t-family=\"FreeSa\n-0000db60: 6e73 2220 666f 6e74 2d73 697a 653d 2231 ns\" font-size=\"1\n-0000db70: 302e 3030 223e 6170 706c 6965 645f 666f 0.00\">applied_fo\n-0000db80: 7263 6573 3c2f 7465 7874 3e0a 3c2f 673e rces</text>.</g>\n-0000db90: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n-0000dba0: 5f67 726f 6d61 6373 5f61 7070 6c69 6564 _gromacs_applied\n-0000dbb0: 5f66 6f72 6365 7326 2334 353b 2667 743b _forces->\n-0000dbc0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0000dbd0: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n-0000dbe0: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n-0000dbf0: 3935 2220 636c 6173 733d 2265 6467 6522 95\" class=\"edge\"\n-0000dc00: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n-0000dc10: 7372 635f 6772 6f6d 6163 735f 6170 706c src_gromacs_appl\n-0000dc20: 6965 645f 666f 7263 6573 2623 3435 3b26 ied_forces-&\n-0000dc30: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-0000dc40: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n-0000dc50: 6573 733c 2f74 6974 6c65 3e0a 3c70 6174 ess......modul\n-0000de60: 655f 7372 635f 6772 6f6d 6163 735f 6170 e_src_gromacs_ap\n-0000de70: 706c 6965 645f 666f 7263 6573 2623 3435 plied_forces-\n-0000de80: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0000de90: 6772 6f6d 6163 735f 6669 6c65 696f 3c2f gromacs_fileio</\n-0000dea0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-0000deb0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-0000dec0: 2223 6266 6266 6266 2220 643d 224d 3735 \"#bfbfbf\" d=\"M75\n-0000ded0: 342e 3939 2c2d 3335 372e 3237 4337 3638 4.99,-357.27C768\n-0000dee0: 2e30 382c 2d34 3033 2e32 3720 3831 382e .08,-403.27 818.\n-0000def0: 3633 2c2d 3536 362e 3034 2039 3035 2e35 63,-566.04 905.5\n-0000df00: 362c 2d36 3731 2e35 3720 3931 362e 3635 6,-671.57 916.65\n-0000df10: 2c2d 3638 352e 3033 2039 3332 2e32 372c ,-685.03 932.27,\n-0000df20: 2d36 3936 2e37 3120 3934 352e 3533 2c2d -696.71 945.53,-\n-0000df30: 3730 352e 3233 222f 3e0a 3c70 6f6c 7967 705.23\"/>.<polyg\n-0000df40: 6f6e 2066 696c 6c3d 2223 6266 6266 6266 on fill=\"#bfbfbf\n-0000df50: 2220 7374 726f 6b65 3d22 2362 6662 6662 \" stroke=\"#bfbfb\n-0000df60: 6622 2070 6f69 6e74 733d 2239 3433 2e39 f\" points=\"943.9\n-0000df70: 2c2d 3730 382e 3334 2039 3534 2e32 352c ,-708.34 954.25,\n-0000df80: 2d37 3130 2e36 3120 3934 372e 3537 2c2d -710.61 947.57,-\n-0000df90: 3730 322e 3338 2039 3433 2e39 2c2d 3730 702.38 943.9,-70\n-0000dfa0: 382e 3334 222f 3e0a 3c2f 673e 0a3c 212d 8.34\"/>.</g>.<!-\n-0000dfb0: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n-0000dfc0: 6d61 6373 5f61 7070 6c69 6564 5f66 6f72 macs_applied_for\n-0000dfd0: 6365 7326 2334 353b 2667 743b 6d6f 6475 ces->modu\n-0000dfe0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f68 le_src_gromacs_h\n-0000dff0: 6172 6477 6172 6520 2d2d 3e0a 3c67 2069 ardware -->.<g i\n-0000e000: 643d 2265 6467 6531 3030 2220 636c 6173 d=\"edge100\" clas\n-0000e010: 733d 2265 6467 6522 3e0a 3c74 6974 6c65 s=\"edge\">.<title\n-0000e020: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n-0000e030: 6163 735f 6170 706c 6965 645f 666f 7263 acs_applied_forc\n-0000e040: 6573 2623 3435 3b26 6774 3b6d 6f64 756c es->modul\n-0000e050: 655f 7372 635f 6772 6f6d 6163 735f 6861 e_src_gromacs_ha\n-0000e060: 7264 7761 7265 3c2f 7469 746c 653e 0a3c rdware.<\n-0000e070: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0000e080: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n-0000e090: 224d 3830 332e 3634 2c2d 3333 382e 3533 \"M803.64,-338.53\n-0000e0a0: 4331 3033 372e 3635 2c2d 3331 392e 3339 C1037.65,-319.39\n-0000e0b0: 2031 3939 302e 3238 2c2d 3234 312e 3438 1990.28,-241.48\n-0000e0c0: 2032 3231 362e 332c 2d32 3232 2e39 3922 2216.3,-222.99\"\n-0000e0d0: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />..<\n-0000e140: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.\n-0000e190: 0a3c 6720 6964 3d22 6564 6765 3938 2220 ..module_src_\n-0000e1c0: 6772 6f6d 6163 735f 6170 706c 6965 645f gromacs_applied_\n-0000e1d0: 666f 7263 6573 2623 3435 3b26 6774 3b6d forces->m\n-0000e1e0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0000e1f0: 735f 7261 6e64 6f6d 3c2f 7469 746c 653e s_random\n-0000e200: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..\n-0000e310: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ...\n-0000e380: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-0000e390: 7263 5f67 726f 6d61 6373 5f61 7070 6c69 rc_gromacs_appli\n-0000e3a0: 6564 5f66 6f72 6365 7326 2334 353b 2667 ed_forces-&g\n-0000e3b0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0000e3c0: 6d61 6373 5f6f 7074 696f 6e73 3c2f 7469 macs_options</ti\n-0000e3d0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-0000e3e0: 226e 6f6e 6522 2073 7472 6f6b 653d 2262 \"none\" stroke=\"b\n-0000e3f0: 6c61 636b 2220 7374 726f 6b65 2d64 6173 lack\" stroke-das\n-0000e400: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n-0000e410: 4d37 3531 2e33 322c 2d33 3330 2e31 3343 M751.32,-330.13C\n-0000e420: 3735 312e 3135 2c2d 3239 302e 3037 2037 751.15,-290.07 7\n-0000e430: 3535 2e30 342c 2d31 3633 2e36 3920 3830 55.04,-163.69 80\n-0000e440: 372e 3536 2c2d 3738 2e38 3720 3831 352e 7.56,-78.87 815.\n-0000e450: 3831 2c2d 3635 2e35 3520 3832 392e 3039 81,-65.55 829.09\n-0000e460: 2c2d 3534 2e33 3620 3834 312e 3135 2c2d ,-54.36 841.15,-\n-0000e470: 3436 2e31 3122 2f3e 0a3c 706f 6c79 676f 46.11\"/>.<polygo\n-0000e480: 6e20 6669 6c6c 3d22 626c 6163 6b22 2073 n fill=\"black\" s\n-0000e490: 7472 6f6b 653d 2262 6c61 636b 2220 706f troke=\"black\" po\n-0000e4a0: 696e 7473 3d22 3834 332e 3134 2c2d 3439 ints=\"843.14,-49\n-0000e4b0: 2038 3439 2e36 342c 2d34 302e 3633 2038 849.64,-40.63 8\n-0000e4c0: 3339 2e33 342c 2d34 332e 3132 2038 3433 39.34,-43.12 843\n-0000e4d0: 2e31 342c 2d34 3922 2f3e 0a3c 2f67 3e0a .14,-49\"/>.</g>.\n-0000e4e0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n-0000e4f0: 6772 6f6d 6163 735f 6170 706c 6965 645f gromacs_applied_\n-0000e500: 666f 7263 6573 2623 3435 3b26 6774 3b6d forces->m\n-0000e510: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0000e520: 735f 6577 616c 6420 2d2d 3e0a 3c67 2069 s_ewald -->.<g i\n-0000e530: 643d 2265 6467 6539 3322 2063 6c61 7373 d=\"edge93\" class\n-0000e540: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n-0000e550: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0000e560: 6373 5f61 7070 6c69 6564 5f66 6f72 6365 cs_applied_force\n-0000e570: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-0000e580: 5f73 7263 5f67 726f 6d61 6373 5f65 7761 _src_gromacs_ewa\n-0000e590: 6c64 3c2f 7469 746c 653e 0a3c 7061 7468 ld.\n-0000e670: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....modul\n-0000e760: 655f 7372 635f 6772 6f6d 6163 735f 6170 e_src_gromacs_ap\n-0000e770: 706c 6965 645f 666f 7263 6573 2623 3435 plied_forces-\n-0000e780: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0000e790: 6772 6f6d 6163 735f 646f 6d64 6563 3c2f gromacs_domdec</\n-0000e7a0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-0000e7b0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-0000e7c0: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n-0000e7d0: 2d64 6173 6861 7272 6179 3d22 352c 3222 -dasharray=\"5,2\"\n-0000e7e0: 2064 3d22 4d37 3739 2e35 362c 2d33 3535 d=\"M779.56,-355\n-0000e7f0: 2e34 3943 3835 362e 3337 2c2d 3338 352e .49C856.37,-385.\n-0000e800: 3436 2031 3037 352e 362c 2d34 3735 2e30 46 1075.6,-475.0\n-0000e810: 3220 3132 3339 2e35 362c 2d35 3831 2e38 2 1239.56,-581.8\n-0000e820: 3320 3133 3132 2e34 352c 2d36 3239 2e33 3 1312.45,-629.3\n-0000e830: 3120 3133 3234 2e39 322c 2d36 3439 2e33 1 1324.92,-649.3\n-0000e840: 3620 3133 3839 2e35 362c 2d37 3037 2e35 6 1389.56,-707.5\n-0000e850: 3720 3134 3333 2e34 352c 2d37 3437 2e30 7 1433.45,-747.0\n-0000e860: 3920 3134 3431 2e37 382c 2d37 3630 2e30 9 1441.78,-760.0\n-0000e870: 3120 3134 3837 2e35 362c 2d37 3937 2e33 1 1487.56,-797.3\n-0000e880: 3120 3135 3031 2e31 322c 2d38 3038 2e33 1 1501.12,-808.3\n-0000e890: 3620 3135 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cs_applied_force\n-0000ed20: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n-0000ed30: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n-0000ed40: 7970 6573 3c2f 7469 746c 653e 0a3c 7061 ypes......mo\n-0000ef20: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0000ef30: 5f61 7070 6c69 6564 5f66 6f72 6365 7326 _applied_forces&\n-0000ef40: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0000ef50: 7263 5f67 726f 6d61 6373 5f6d 6473 7061 rc_gromacs_mdspa\n-0000ef60: 6e3c 2f74 6974 6c65 3e0a 3c70 6174 6820 n......module_\n-0000f0e0: 7372 635f 6772 6f6d 6163 735f 6170 706c src_gromacs_appl\n-0000f0f0: 6965 645f 666f 7263 6573 2623 3435 3b26 ied_forces-&\n-0000f100: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-0000f110: 6f6d 6163 735f 636f 6d6d 616e 646c 696e omacs_commandlin\n-0000f120: 653c 2f74 6974 6c65 3e0a 3c70 6174 6820 e.\n-0000f1d0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ..\n-0000f240: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ..\n-0000f2b0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-0000f2c0: 7263 5f67 726f 6d61 6373 5f61 7070 6c69 rc_gromacs_appli\n-0000f2d0: 6564 5f66 6f72 6365 7326 2334 353b 2667 ed_forces-&g\n-0000f2e0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-0000f2f0: 6d61 6373 5f6d 6472 756e 7574 696c 6974 macs_mdrunutilit\n-0000f300: 793c 2f74 6974 6c65 3e0a 3c70 6174 6820 y......m\n-0000f4a0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0000f4b0: 735f 6170 706c 6965 645f 666f 7263 6573 s_applied_forces\n-0000f4c0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0000f4d0: 7372 635f 6772 6f6d 6163 735f 676d 786c src_gromacs_gmxl\n-0000f4e0: 6962 3c2f 7469 746c 653e 0a3c 7061 7468 ib..\n-0000f580: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....module_\n-0000f850: 7372 635f 6772 6f6d 6163 735f 6170 706c src_gromacs_appl\n-0000f860: 6965 645f 666f 7263 6573 2623 3435 3b26 ied_forces-&\n-0000f870: 6774 3b6d 6f64 756c 655f 7372 635f 7072 gt;module_src_pr\n-0000f880: 6f67 7261 6d73 5f6d 6472 756e 5f74 6573 ograms_mdrun_tes\n-0000f890: 7473 3c2f 7469 746c 653e 0a3c 7061 7468 ts......module_src_gro\n-0000fba0: 6d61 6373 5f61 6e61 6c79 7369 7364 6174 macs_analysisdat\n-0000fbb0: 6126 2334 353b 2667 743b 6d6f 6475 6c65 a->module\n-0000fbc0: 5f73 7263 5f67 726f 6d61 6373 5f66 696c _src_gromacs_fil\n-0000fbd0: 6569 6f3c 2f74 6974 6c65 3e0a 3c70 6174 eio.\n-0000fc40: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....module\n-0000fec0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n-0000fed0: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n-0000fee0: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n-0000fef0: 6c65 696f 3c2f 7469 746c 653e 0a3c 7061 leio......module_\n-00010080: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n-00010090: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n-000100a0: 5f73 7263 5f67 726f 6d61 6373 5f74 6173 _src_gromacs_tas\n-000100b0: 6b61 7373 6967 6e6d 656e 743c 2f74 6974 kassignment</tit\n-000100c0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-000100d0: 6e6f 6e65 2220 7374 726f 6b65 3d22 7265 none\" stroke=\"re\n-000100e0: 6422 2064 3d22 4d31 3539 392e 3134 2c2d d\" d=\"M1599.14,-\n-000100f0: 3532 362e 3937 4331 3632 342e 342c 2d35 526.97C1624.4,-5\n-00010100: 3231 2e34 2031 3635 392e 392c 2d35 3039 21.4 1659.9,-509\n-00010110: 2e31 3720 3136 3737 2e35 362c 2d34 3832 .17 1677.56,-482\n-00010120: 2e39 3620 3136 3837 2e38 392c 2d34 3637 .96 1687.89,-467\n-00010130: 2e36 3220 3136 3837 2e37 332c 2d34 3436 .62 1687.73,-446\n-00010140: 2e32 3620 3136 3835 2e35 312c 2d34 3330 .26 1685.51,-430\n-00010150: 2e32 222f 3e0a 3c70 6f6c 7967 6f6e 2066 .2\"/>.<polygon f\n-00010160: 696c 6c3d 2272 6564 2220 7374 726f 6b65 ill=\"red\" stroke\n-00010170: 3d22 7265 6422 2070 6f69 6e74 733d 2231 =\"red\" points=\"1\n-00010180: 3638 382e 3931 2c2d 3432 392e 3333 2031 688.91,-429.33 1\n-00010190: 3638 332e 3735 2c2d 3432 302e 3037 2031 683.75,-420.07 1\n-000101a0: 3638 322e 3031 2c2d 3433 302e 3532 2031 682.01,-430.52 1\n-000101b0: 3638 382e 3931 2c2d 3432 392e 3333 222f 688.91,-429.33\"/\n-000101c0: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n-000101d0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-000101e0: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n-000101f0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00010200: 7377 6170 202d 2d3e 0a3c 6720 6964 3d22 swap -->.<g id=\"\n-00010210: 6564 6765 3132 3122 2063 6c61 7373 3d22 edge121\" class=\"\n-00010220: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n-00010230: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00010240: 5f6d 6472 756e 2623 3435 3b26 6774 3b6d _mdrun->m\n-00010250: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00010260: 735f 7377 6170 3c2f 7469 746c 653e 0a3c s_swap.<\n-00010270: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00010280: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-00010290: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-000102a0: 6179 3d22 352c 3222 2064 3d22 4d31 3534 ay=\"5,2\" d=\"M154\n-000102b0: 302e 3732 2c2d 3532 382e 3039 4331 3438 0.72,-528.09C148\n-000102c0: 352e 3033 2c2d 3532 312e 3633 2031 3336 5.03,-521.63 136\n-000102d0: 312e 3635 2c2d 3530 352e 3932 2031 3235 1.65,-505.92 125\n-000102e0: 392e 3536 2c2d 3438 322e 3936 2031 3235 9.56,-482.96 125\n-000102f0: 362e 332c 2d34 3832 2e32 3320 3132 3532 6.3,-482.23 1252\n-00010300: 2e39 312c 2d34 3831 2e33 3820 3132 3439 .91,-481.38 1249\n-00010310: 2e35 352c 2d34 3830 2e34 3722 2f3e 0a3c .55,-480.47\"/>.<\n-00010320: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n-00010330: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n-00010340: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n-00010350: 3132 3530 2e32 322c 2d34 3737 2e30 3320 1250.22,-477.03 \n-00010360: 3132 3339 2e36 352c 2d34 3737 2e36 3720 1239.65,-477.67 \n-00010370: 3132 3438 2e33 312c 2d34 3833 2e37 3620 1248.31,-483.76 \n-00010380: 3132 3530 2e32 322c 2d34 3737 2e30 3322 1250.22,-477.03\"\n-00010390: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />....module_src_gro\n-00010680: 6d61 6373 5f6d 6472 756e 2623 3435 3b26 macs_mdrun-&\n-00010690: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-000106a0: 6f6d 6163 735f 6861 7264 7761 7265 3c2f omacs_hardware..\n-00010750: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....module_src_grom\n-00010840: 6163 735f 6d64 7275 6e26 2334 353b 2667 acs_mdrun-&g\n-00010850: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00010860: 6d61 6373 5f72 616e 646f 6d3c 2f74 6974 macs_random.....\n-00010a60: 3c67 2069 643d 2265 6467 6531 3230 2220 .module_src_\n-00010a90: 6772 6f6d 6163 735f 6d64 7275 6e26 2334 gromacs_mdrun\n-00010aa0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00010ab0: 5f67 726f 6d61 6373 5f6f 7074 696f 6e73 _gromacs_options\n-00010ac0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....<\n-00010ca0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00010cb0: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n-00010cc0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00010cd0: 6772 6f6d 6163 735f 6577 616c 6420 2d2d gromacs_ewald --\n-00010ce0: 3e0a 3c67 2069 643d 2265 6467 6531 3130 >..\n-00010d00: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n-00010d10: 635f 6772 6f6d 6163 735f 6d64 7275 6e26 c_gromacs_mdrun&\n-00010d20: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00010d30: 7263 5f67 726f 6d61 6373 5f65 7761 6c64 rc_gromacs_ewald\n-00010d40: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......\n-00010eb0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n-00010ec0: 635f 6772 6f6d 6163 735f 6d64 7275 6e26 c_gromacs_mdrun&\n-00010ed0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00010ee0: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n-00010ef0: 633c 2f74 6974 6c65 3e0a 3c70 6174 6820 c......modul\n-00011080: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-00011090: 7275 6e26 2334 353b 2667 743b 6d6f 6475 run->modu\n-000110a0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f61 le_src_gromacs_a\n-000110b0: 7070 6c69 6564 5f66 6f72 6365 733c 2f74 pplied_forces</t\n-000110c0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-000110d0: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-000110e0: 7265 6422 2064 3d22 4d31 3534 322e 3336 red\" d=\"M1542.36\n-000110f0: 2c2d 3532 362e 3535 4331 3439 382e 3331 ,-526.55C1498.31\n-00011100: 2c2d 3531 382e 3736 2031 3431 302e 3635 ,-518.76 1410.65\n-00011110: 2c2d 3530 322e 3333 2031 3333 372e 3536 ,-502.33 1337.56\n-00011120: 2c2d 3438 322e 3936 2031 3330 302e 3038 ,-482.96 1300.08\n-00011130: 2c2d 3437 332e 3033 2031 3239 312e 3838 ,-473.03 1291.88\n-00011140: 2c2d 3436 362e 3539 2031 3235 342e 3536 ,-466.59 1254.56\n-00011150: 2c2d 3435 362e 3039 2031 3133 392e 3239 ,-456.09 1139.29\n-00011160: 2c2d 3432 332e 3635 2031 3130 392e 352c ,-423.65 1109.5,\n-00011170: 2d34 3138 2e39 3920 3939 322e 3536 2c2d -418.99 992.56,-\n-00011180: 3339 332e 3232 2039 3237 2e37 382c 2d33 393.22 927.78,-3\n-00011190: 3738 2e39 3420 3835 322e 3831 2c2d 3336 78.94 852.81,-36\n-000111a0: 342e 3135 2038 3033 2e39 312c 2d33 3534 4.15 803.91,-354\n-000111b0: 2e37 3322 2f3e 0a3c 706f 6c79 676f 6e20 .73\"/>.<polygon \n-000111c0: 6669 6c6c 3d22 7265 6422 2073 7472 6f6b fill=\"red\" strok\n-000111d0: 653d 2272 6564 2220 706f 696e 7473 3d22 e=\"red\" points=\"\n-000111e0: 3830 342e 3337 2c2d 3335 312e 3235 2037 804.37,-351.25 7\n-000111f0: 3933 2e38 392c 2d33 3532 2e38 2038 3033 93.89,-352.8 803\n-00011200: 2e30 352c 2d33 3538 2e31 3220 3830 342e .05,-358.12 804.\n-00011210: 3337 2c2d 3335 312e 3235 222f 3e0a 3c2f 37,-351.25\"/>.</\n-00011220: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n-00011230: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n-00011240: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00011250: 7372 635f 6772 6f6d 6163 735f 6770 755f src_gromacs_gpu_\n-00011260: 7574 696c 7320 2d2d 3e0a 3c67 2069 643d utils -->.<g id=\n-00011270: 2265 6467 6531 3133 2220 636c 6173 733d \"edge113\" class=\n-00011280: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n-00011290: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-000112a0: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n-000112b0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000112c0: 6373 5f67 7075 5f75 7469 6c73 3c2f 7469 cs_gpu_utils</ti\n-000112d0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-000112e0: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-000112f0: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n-00011300: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n-00011310: 3d22 4d31 3538 342e 3437 2c2d 3534 342e =\"M1584.47,-544.\n-00011320: 3638 4331 3539 342e 3633 2c2d 3535 332e 68C1594.63,-553.\n-00011330: 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302e 3638 points=\"1850.68\n-00011420: 2c2d 3130 3331 2e38 3320 3138 3631 2e31 ,-1031.83 1861.1\n-00011430: 332c 2d31 3033 302e 3037 2031 3835 312e 3,-1030.07 1851.\n-00011440: 3836 2c2d 3130 3234 2e39 3320 3138 3530 86,-1024.93 1850\n-00011450: 2e36 382c 2d31 3033 312e 3833 222f 3e0a .68,-1031.83\"/>.\n-00011460: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n-00011470: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n-00011480: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n-00011490: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n-000114a0: 6d70 6174 202d 2d3e 0a3c 6720 6964 3d22 mpat -->.<g id=\"\n-000114b0: 6564 6765 3130 3822 2063 6c61 7373 3d22 edge108\" class=\"\n-000114c0: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n-000114d0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000114e0: 5f6d 6472 756e 2623 3435 3b26 6774 3b6d _mdrun->m\n-000114f0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00011500: 735f 636f 6d70 6174 3c2f 7469 746c 653e s_compat\n-00011510: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ....\n-00011690: 0a3c 6720 6964 3d22 6e6f 6465 3233 2220 ..module_src_\n-000116c0: 6772 6f6d 6163 735f 7265 7374 7261 696e gromacs_restrain\n-000116d0: 743c 2f74 6974 6c65 3e0a 3c67 2069 643d t.\n-00011740: 0a3c 656c 6c69 7073 6520 6669 6c6c 3d22 ..restraint......m\n-00011880: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00011890: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n-000118a0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000118b0: 6373 5f72 6573 7472 6169 6e74 3c2f 7469 cs_restraint</ti\n-000118c0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-000118d0: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-000118e0: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n-000118f0: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n-00011900: 3d22 4d31 3630 302e 3137 2c2d 3532 382e =\"M1600.17,-528.\n-00011910: 3137 4331 3639 322e 3238 2c2d 3531 382e 17C1692.28,-518.\n-00011920: 3132 2031 3937 342e 3137 2c2d 3438 372e 12 1974.17,-487.\n-00011930: 3337 2032 3038 342e 3035 2c2d 3437 352e 37 2084.05,-475.\n-00011940: 3338 222f 3e0a 3c70 6f6c 7967 6f6e 2066 38\"/>.<polygon f\n-00011950: 696c 6c3d 2223 3238 3266 6363 2220 7374 ill=\"#282fcc\" st\n-00011960: 726f 6b65 3d22 2332 3832 6663 6322 2070 roke=\"#282fcc\" p\n-00011970: 6f69 6e74 733d 2232 3038 342e 3537 2c2d oints=\"2084.57,-\n-00011980: 3437 382e 3834 2032 3039 342e 3133 2c2d 478.84 2094.13,-\n-00011990: 3437 342e 3238 2032 3038 332e 3831 2c2d 474.28 2083.81,-\n-000119a0: 3437 312e 3839 2032 3038 342e 3537 2c2d 471.89 2084.57,-\n-000119b0: 3437 382e 3834 222f 3e0a 3c2f 673e 0a3c 478.84\"/>.</g>.<\n-000119c0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-000119d0: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n-000119e0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-000119f0: 6772 6f6d 6163 735f 6d64 6c69 6220 2d2d gromacs_mdlib --\n-00011a00: 3e0a 3c67 2069 643d 2265 6467 6531 3033 >.<g id=\"edge103\n-00011a10: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n-00011a20: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n-00011a30: 635f 6772 6f6d 6163 735f 6d64 7275 6e26 c_gromacs_mdrun&\n-00011a40: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00011a50: 7263 5f67 726f 6d61 6373 5f6d 646c 6962 rc_gromacs_mdlib\n-00011a60: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......<\n-00011be0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00011bf0: 5f67 726f 6d61 6373 5f70 756c 6c69 6e67 _gromacs_pulling\n-00011c00: 3c2f 7469 746c 653e 0a3c 656c 6c69 7073 ..pu\n-00011cc0: 6c6c 696e 673c 2f74 6578 743e 0a3c 2f67 lling....modu\n-00011d40: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00011d50: 6472 756e 2623 3435 3b26 6774 3b6d 6f64 drun->mod\n-00011d60: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00011d70: 7075 6c6c 696e 673c 2f74 6974 6c65 3e0a pulling.\n-00011d80: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .\n-00011e30: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....module_src_gr\n-00011f20: 6f6d 6163 735f 6d64 7275 6e26 2334 353b omacs_mdrun-\n-00011f30: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-00011f40: 726f 6d61 6373 5f6d 6474 7970 6573 3c2f romacs_mdtypes.....<\n-00012050: 6720 6964 3d22 6e6f 6465 3331 2220 636c g id=\"node31\" cl\n-00012060: 6173 733d 226e 6f64 6522 3e0a 3c74 6974 ass=\"node\">.module_src_gr\n-00012080: 6f6d 6163 735f 6d69 6d69 633c 2f74 6974 omacs_mimic..mimic....module_src_gr\n-000121d0: 6f6d 6163 735f 6d64 7275 6e26 2334 353b omacs_mdrun-\n-000121e0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-000121f0: 726f 6d61 6373 5f6d 696d 6963 3c2f 7469 romacs_mimic..<\n-000122d0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n-000122e0: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n-000122f0: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n-00012300: 3133 3135 2e34 322c 2d33 3632 2e30 3920 1315.42,-362.09 \n-00012310: 3133 3036 2e33 372c 2d33 3536 2e35 3720 1306.37,-356.57 \n-00012320: 3133 3130 2c2d 3336 362e 3533 2031 3331 1310,-366.53 131\n-00012330: 352e 3432 2c2d 3336 322e 3039 222f 3e0a 5.42,-362.09\"/>.\n-00012340: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...\n+00008880: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ..<\n+000088f0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>..\n+00008940: 3c67 2069 643d 2265 6467 6534 3122 2063 .module_src_g\n+00008970: 726f 6d61 6373 5f6d 6472 756e 7574 696c romacs_mdrunutil\n+00008980: 6974 7926 2334 353b 2667 743b 6d6f 6475 ity->modu\n+00008990: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+000089a0: 6474 7970 6573 3c2f 7469 746c 653e 0a3c dtypes.<\n+000089b0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+000089c0: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+000089d0: 2220 643d 224d 3730 342e 3835 2c2d 3630 \" d=\"M704.85,-60\n+000089e0: 382e 3537 4336 3736 2e38 322c 2d36 3335 8.57C676.82,-635\n+000089f0: 2e34 3620 3631 302e 3537 2c2d 3730 322e .46 610.57,-702.\n+00008a00: 3520 3537 322c 2d37 3730 2e34 3420 3533 5 572,-770.44 53\n+00008a10: 372e 3739 2c2d 3833 302e 3720 3531 362e 7.79,-830.7 516.\n+00008a20: 3134 2c2d 3931 302e 3533 2035 3037 2e30 14,-910.53 507.0\n+00008a30: 312c 2d39 3438 2e39 3522 2f3e 0a3c 706f 1,-948.95\"/>..\n+00008ab0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .\n+00008b00: 0a3c 6720 6964 3d22 6564 6765 3435 2220 ..module_src_\n+00008b30: 6772 6f6d 6163 735f 6d64 7275 6e75 7469 gromacs_mdrunuti\n+00008b40: 6c69 7479 2623 3435 3b26 6774 3b6d 6f64 lity->mod\n+00008b50: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00008b60: 636f 6d6d 616e 646c 696e 653c 2f74 6974 commandline......module\n+00008d00: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n+00008d10: 756e 7574 696c 6974 7926 2334 353b 2667 unutility-&g\n+00008d20: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00008d30: 6d61 6373 5f68 6172 6477 6172 653c 2f74 macs_hardware</t\n+00008d40: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00008d50: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00008d60: 2362 6662 6662 6622 2064 3d22 4d37 3034 #bfbfbf\" d=\"M704\n+00008d70: 2e38 342c 2d35 3832 2e30 3443 3639 352e .84,-582.04C695.\n+00008d80: 3339 2c2d 3537 322e 3736 2036 3832 2e38 39,-572.76 682.8\n+00008d90: 322c 2d35 3539 2e33 3420 3637 342c 2d35 2,-559.34 674,-5\n+00008da0: 3435 2e38 3320 3636 322e 3036 2c2d 3532 45.83 662.06,-52\n+00008db0: 372e 3535 2036 3438 2e38 312c 2d34 3732 7.55 648.81,-472\n+00008dc0: 2e31 3320 3633 342c 2d34 3536 2e30 3920 .13 634,-456.09 \n+00008dd0: 3539 382e 3633 2c2d 3431 372e 3738 2032 598.63,-417.78 2\n+00008de0: 3438 2e36 322c 2d32 3736 2e33 3120 3232 48.62,-276.31 22\n+00008df0: 322c 2d32 3331 2e34 3820 3231 352e 392c 2,-231.48 215.9,\n+00008e00: 2d32 3231 2e32 3120 3231 342e 3333 2c2d -221.21 214.33,-\n+00008e10: 3231 332e 3736 2032 3232 2c2d 3230 342e 213.76 222,-204.\n+00008e20: 3631 2033 3232 2e31 322c 2d38 352e 3220 61 322.12,-85.2 \n+00008e30: 3134 3834 2e30 322c 2d34 302e 3431 2031 1484.02,-40.41 1\n+00008e40: 3733 392e 3532 2c2d 3331 2e39 3722 2f3e 739.52,-31.97\"/>\n+00008e50: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n+00008e60: 2362 6662 6662 6622 2073 7472 6f6b 653d #bfbfbf\" stroke=\n+00008e70: 2223 6266 6266 6266 2220 706f 696e 7473 \"#bfbfbf\" points\n+00008e80: 3d22 3137 3339 2e37 332c 2d33 352e 3437 =\"1739.73,-35.47\n+00008e90: 2031 3734 392e 3631 2c2d 3331 2e36 3420 1749.61,-31.64 \n+00008ea0: 3137 3339 2e35 312c 2d32 382e 3437 2031 1739.51,-28.47 1\n+00008eb0: 3733 392e 3733 2c2d 3335 2e34 3722 2f3e 739.73,-35.47\"/>\n+00008ec0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+00008ed0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00008ee0: 7275 6e20 2d2d 3e0a 3c67 2069 643d 226e run -->.<g id=\"n\n+00008ef0: 6f64 6532 3422 2063 6c61 7373 3d22 6e6f ode24\" class=\"no\n+00008f00: 6465 223e 0a3c 7469 746c 653e 6d6f 6475 de\">.<title>modu\n+00008f10: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00008f20: 6472 756e 3c2f 7469 746c 653e 0a3c 6720 drun..\n+00008fe0: 0a3c 7465 7874 2074 6578 742d 616e 6368 .mdrun...\n+00009050: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ..<\n+000090a0: 6720 6964 3d22 6564 6765 3432 2220 636c g id=\"edge42\" cl\n+000090b0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.module_src_gr\n+000090d0: 6f6d 6163 735f 6d64 7275 6e75 7469 6c69 omacs_mdrunutili\n+000090e0: 7479 2623 3435 3b26 6774 3b6d 6f64 756c ty->modul\n+000090f0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00009100: 7275 6e3c 2f74 6974 6c65 3e0a 3c70 6174 run......module_\n+00009280: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n+00009290: 6e75 7469 6c69 7479 2623 3435 3b26 6774 nutility->\n+000092a0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+000092b0: 6163 735f 6669 6c65 696f 3c2f 7469 746c acs_fileio</titl\n+000092c0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+000092d0: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n+000092e0: 6266 6266 2220 643d 224d 3734 362c 2d36 bfbf\" d=\"M746,-6\n+000092f0: 3036 2e32 3743 3737 302e 382c 2d36 3136 06.27C770.8,-616\n+00009300: 2e33 2038 3036 2e34 392c 2d36 3331 2e38 .3 806.49,-631.8\n+00009310: 3420 3833 302e 3735 2c2d 3634 332e 3122 4 830.75,-643.1\"\n+00009320: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n+00009330: 3d22 2362 6662 6662 6622 2073 7472 6f6b =\"#bfbfbf\" strok\n+00009340: 653d 2223 6266 6266 6266 2220 706f 696e e=\"#bfbfbf\" poin\n+00009350: 7473 3d22 3832 392e 3533 2c2d 3634 362e ts=\"829.53,-646.\n+00009360: 3420 3834 302e 3036 2c2d 3634 372e 3439 4 840.06,-647.49\n+00009370: 2038 3332 2e35 312c 2d36 3430 2e30 3620 832.51,-640.06 \n+00009380: 3832 392e 3533 2c2d 3634 362e 3422 2f3e 829.53,-646.4\"/>\n+00009390: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+000093a0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+000093b0: 7479 7065 7326 2334 353b 2667 743b 6d6f types->mo\n+000093c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000093d0: 5f6d 646c 6962 202d 2d3e 0a3c 6720 6964 _mdlib -->.<g id\n+000093e0: 3d22 6564 6765 3438 2220 636c 6173 733d =\"edge48\" class=\n+000093f0: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+00009400: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00009410: 735f 6d64 7479 7065 7326 2334 353b 2667 s_mdtypes-&g\n+00009420: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00009430: 6d61 6373 5f6d 646c 6962 3c2f 7469 746c macs_mdlib</titl\n+00009440: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00009450: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n+00009460: 6266 6266 2220 643d 224d 3533 392e 3639 bfbf\" d=\"M539.69\n+00009470: 2c2d 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7372 635f <!-- module_src_\n+00009560: 6772 6f6d 6163 735f 6d64 7479 7065 7326 gromacs_mdtypes&\n+00009570: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00009580: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n+00009590: 6f20 2d2d 3e0a 3c67 2069 643d 2265 6467 o -->.<g id=\"edg\n+000095a0: 6535 3122 2063 6c61 7373 3d22 6564 6765 e51\" class=\"edge\n+000095b0: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+000095c0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n+000095d0: 7970 6573 2623 3435 3b26 6774 3b6d 6f64 ypes->mod\n+000095e0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000095f0: 6669 6c65 696f 3c2f 7469 746c 653e 0a3c fileio.<\n+00009600: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00009610: 2073 7472 6f6b 653d 2223 3263 6363 3238 stroke=\"#2ccc28\n+00009620: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+00009630: 6179 3d22 352c 3222 2064 3d22 4d35 3034 ay=\"5,2\" d=\"M504\n+00009640: 2e35 342c 2d39 3538 2e39 3443 3531 302e .54,-958.94C510.\n+00009650: 3136 2c2d 3934 392e 3520 3531 392e 3632 16,-949.5 519.62\n+00009660: 2c2d 3933 362e 3031 2035 3236 2c2d 3932 ,-936.01 526,-92\n+00009670: 332e 3035 2035 3237 2e39 372c 2d39 3139 3.05 527.97,-919\n+00009680: 2e30 3520 3537 322e 3939 2c2d 3737 332e .05 572.99,-773.\n+00009690: 3733 2035 3736 2c2d 3737 302e 3434 2036 73 576,-770.44 6\n+000096a0: 3130 2e34 322c 2d37 3332 2e38 3720 3735 10.42,-732.87 75\n+000096b0: 362e 3732 2c2d 3638 362e 3136 2038 3233 6.72,-686.16 823\n+000096c0: 2e36 332c 2d36 3637 2e34 3522 2f3e 0a3c .63,-667.45\"/>.<\n+000096d0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+000096e0: 6363 6332 3822 2073 7472 6f6b 653d 2223 ccc28\" stroke=\"#\n+000096f0: 3263 6363 3238 2220 706f 696e 7473 3d22 2ccc28\" points=\"\n+00009700: 3832 342e 3537 2c2d 3637 302e 3833 2038 824.57,-670.83 8\n+00009710: 3333 2e32 382c 2d36 3634 2e38 2038 3232 33.28,-664.8 822\n+00009720: 2e37 312c 2d36 3634 2e30 3820 3832 342e .71,-664.08 824.\n+00009730: 3537 2c2d 3637 302e 3833 222f 3e0a 3c2f 57,-670.83\"/>....\n+000097b0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000097c0: 6373 5f6d 6474 7970 6573 2623 3435 3b26 cs_mdtypes-&\n+000097d0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+000097e0: 6f6d 6163 735f 6770 755f 7574 696c 733c omacs_gpu_utils<\n+000097f0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00009800: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00009810: 3d22 2332 3832 6663 6322 2064 3d22 4d34 =\"#282fcc\" d=\"M4\n+00009820: 3633 2e37 372c 2d39 3731 2e35 3643 3337 63.77,-971.56C37\n+00009830: 392e 3837 2c2d 3937 312e 3032 2031 3834 9.87,-971.02 184\n+00009840: 2e30 332c 2d39 3635 2e33 3220 3133 372c .03,-965.32 137,\n+00009850: 2d39 3233 2e30 3520 3934 2e31 392c 2d38 -923.05 94.19,-8\n+00009860: 3834 2e35 3820 3131 392e 3537 2c2d 3835 84.58 119.57,-85\n+00009870: 332e 3235 2031 3036 2c2d 3739 372e 3331 3.25 106,-797.31\n+00009880: 2035 372e 3032 2c2d 3539 352e 3420 3235 57.02,-595.4 25\n+00009890: 2e39 322c 2d35 3239 2e38 3420 3834 2c2d .92,-529.84 84,-\n+000098a0: 3333 302e 3335 2039 332e 3236 2c2d 3239 330.35 93.26,-29\n+000098b0: 382e 3535 2031 3031 2e31 362c 2d32 3931 8.55 101.16,-291\n+000098c0: 2e34 3620 3132 342c 2d32 3637 2e34 3820 .46 124,-267.48 \n+000098d0: 3135 372e 3431 2c2d 3233 322e 3432 2031 157.41,-232.42 1\n+000098e0: 3637 2e30 372c 2d32 3139 2e39 3820 3231 67.07,-219.98 21\n+000098f0: 332c 2d32 3034 2e36 3120 3336 302e 3033 3,-204.61 360.03\n+00009900: 2c2d 3135 352e 3420 3134 3836 2e36 392c ,-155.4 1486.69,\n+00009910: 2d31 3535 2e34 3220 3137 3339 2e30 312c -155.42 1739.01,\n+00009920: 2d31 3536 2e30 3222 2f3e 0a3c 706f 6c79 -156.02\"/>.<poly\n+00009930: 676f 6e20 6669 6c6c 3d22 2332 3832 6663 gon fill=\"#282fc\n+00009940: 6322 2073 7472 6f6b 653d 2223 3238 3266 c\" stroke=\"#282f\n+00009950: 6363 2220 706f 696e 7473 3d22 3137 3339 cc\" points=\"1739\n+00009960: 2e33 332c 2d31 3539 2e35 3220 3137 3439 .33,-159.52 1749\n+00009970: 2e33 342c 2d31 3536 2e30 3420 3137 3339 .34,-156.04 1739\n+00009980: 2e33 352c 2d31 3532 2e35 3220 3137 3339 .35,-152.52 1739\n+00009990: 2e33 332c 2d31 3539 2e35 3222 2f3e 0a3c .33,-159.52\"/>.<\n+000099a0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+000099b0: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n+000099c0: 7065 7326 2334 353b 2667 743b 6d6f 6475 pes->modu\n+000099d0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f64 le_src_gromacs_d\n+000099e0: 6f6d 6465 6320 2d2d 3e0a 3c67 2069 643d omdec -->.<g id=\n+000099f0: 2265 6467 6535 3022 2063 6c61 7373 3d22 \"edge50\" class=\"\n+00009a00: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n+00009a10: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00009a20: 5f6d 6474 7970 6573 2623 3435 3b26 6774 _mdtypes->\n+00009a30: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00009a40: 6163 735f 646f 6d64 6563 3c2f 7469 746c acs_domdec</titl\n+00009a50: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00009a60: 6f6e 6522 2073 7472 6f6b 653d 2272 6564 one\" stroke=\"red\n+00009a70: 2220 643d 224d 3436 342e 332c 2d39 3639 \" d=\"M464.3,-969\n+00009a80: 2e39 3543 3338 392e 3731 2c2d 3936 362e .95C389.71,-966.\n+00009a90: 3039 2032 3237 2e34 2c2d 3935 342e 3031 09 227.4,-954.01\n+00009aa0: 2031 3833 2c2d 3932 332e 3035 2031 3535 183,-923.05 155\n+00009ab0: 2e38 392c 2d39 3034 2e31 3520 3132 382c .89,-904.15 128,\n+00009ac0: 2d38 3137 2e39 3220 3132 382c 2d37 3834 -817.92 128,-784\n+00009ad0: 2e38 3820 3132 382c 2d37 3834 2e38 3820 .88 128,-784.88 \n+00009ae0: 3132 382c 2d37 3834 2e38 3820 3132 382c 128,-784.88 128,\n+00009af0: 2d36 3537 2e31 3420 3132 382c 2d36 3232 -657.14 128,-622\n+00009b00: 2e31 3420 3133 382e 3937 2c2d 3631 342e .14 138.97,-614.\n+00009b10: 3639 2031 3531 2c2d 3538 312e 3833 2031 69 151,-581.83 1\n+00009b20: 3631 2e34 362c 2d35 3533 2e32 3720 3136 61.46,-553.27 16\n+00009b30: 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5f73 7263 5f67 !-- module_src_g\n+00009c20: 726f 6d61 6373 5f6d 6474 7970 6573 2623 romacs_mdtypes&#\n+00009c30: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00009c40: 635f 6772 6f6d 6163 735f 6577 616c 6420 c_gromacs_ewald \n+00009c50: 2d2d 3e0a 3c67 2069 643d 2265 6467 6534 -->.<g id=\"edge4\n+00009c60: 3722 2063 6c61 7373 3d22 6564 6765 223e 7\" class=\"edge\">\n+00009c70: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+00009c80: 7263 5f67 726f 6d61 6373 5f6d 6474 7970 rc_gromacs_mdtyp\n+00009c90: 6573 2623 3435 3b26 6774 3b6d 6f64 756c es->modul\n+00009ca0: 655f 7372 635f 6772 6f6d 6163 735f 6577 e_src_gromacs_ew\n+00009cb0: 616c 643c 2f74 6974 6c65 3e0a 3c70 6174 ald..<\n+00009e10: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+00009e20: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+00009e30: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+00009e40: 3230 3437 2e30 362c 2d33 3530 2e36 3720 2047.06,-350.67 \n+00009e50: 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2231 3436 3422 black\" cx=\"1464\"\n+00009f90: 2063 793d 222d 3834 362e 3735 2220 7278 cy=\"-846.75\" rx\n+00009fa0: 3d22 3237 2220 7279 3d22 3133 2e33 3722 =\"27\" ry=\"13.37\"\n+00009fb0: 2f3e 0a3c 7465 7874 2074 6578 742d 616e />.<text text-an\n+00009fc0: 6368 6f72 3d22 6d69 6464 6c65 2220 783d chor=\"middle\" x=\n+00009fd0: 2231 3436 3422 2079 3d22 2d38 3434 2e32 \"1464\" y=\"-844.2\n+00009fe0: 3522 2066 6f6e 742d 6661 6d69 6c79 3d22 5\" font-family=\"\n+00009ff0: 4672 6565 5361 6e73 2220 666f 6e74 2d73 FreeSans\" font-s\n+0000a000: 697a 653d 2231 302e 3030 223e 6177 683c ize=\"10.00\">awh<\n+0000a010: 2f74 6578 743e 0a3c 2f61 3e0a 3c2f 673e /text>.</a>.</g>\n+0000a020: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+0000a030: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+0000a040: 7479 7065 7326 2334 353b 2667 743b 6d6f types->mo\n+0000a050: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000a060: 5f61 7070 6c69 6564 5f66 6f72 6365 735f _applied_forces_\n+0000a070: 6177 6820 2d2d 3e0a 3c67 2069 643d 2265 awh -->.<g id=\"e\n+0000a080: 6467 6534 3922 2063 6c61 7373 3d22 6564 dge49\" class=\"ed\n+0000a090: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+0000a0a0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+0000a0b0: 6474 7970 6573 2623 3435 3b26 6774 3b6d dtypes->m\n+0000a0c0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000a0d0: 735f 6170 706c 6965 645f 666f 7263 6573 s_applied_forces\n+0000a0e0: 5f61 7768 3c2f 7469 746c 653e 0a3c 7061 _awh...\n+0000a210: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ..<\n+0000a240: 6720 6964 3d22 6e6f 6465 3132 2220 636c g id=\"node12\" cl\n+0000a250: 6173 733d 226e 6f64 6522 3e0a 3c74 6974 ass=\"node\">.module_src_gr\n+0000a270: 6f6d 6163 735f 6573 7365 6e74 6961 6c64 omacs_essentiald\n+0000a280: 796e 616d 6963 733c 2f74 6974 6c65 3e0a ynamics.\n+0000a290: 3c65 6c6c 6970 7365 2066 696c 6c3d 2223 .ess\n+0000a340: 656e 7469 616c 6479 6e61 6d69 6373 3c2f entialdynamics....m\n+0000a3d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000a3e0: 735f 6573 7365 6e74 6961 6c64 796e 616d s_essentialdynam\n+0000a3f0: 6963 7326 2334 353b 2667 743b 6d6f 6475 ics->modu\n+0000a400: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+0000a410: 6d78 6c69 623c 2f74 6974 6c65 3e0a 3c70 mxlib.\n+0000a550: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....mod\n+0000a640: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000a650: 6573 7365 6e74 6961 6c64 796e 616d 6963 essentialdynamic\n+0000a660: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+0000a670: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n+0000a680: 756e 7574 696c 6974 793c 2f74 6974 6c65 unutility</title\n+0000a690: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+0000a6a0: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n+0000a6b0: 6663 6322 2073 7472 6f6b 652d 6461 7368 fcc\" stroke-dash\n+0000a6c0: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n+0000a6d0: 3732 372e 3039 2c2d 3335 372e 3334 4337 727.09,-357.34C7\n+0000a6e0: 3139 2e38 332c 2d33 3636 2e35 3820 3731 19.83,-366.58 71\n+0000a6f0: 302e 3933 2c2d 3337 392e 3831 2037 3037 0.93,-379.81 707\n+0000a700: 2c2d 3339 332e 3232 2036 3838 2e36 382c ,-393.22 688.68,\n+0000a710: 2d34 3535 2e38 3220 3730 322e 3931 2c2d -455.82 702.91,-\n+0000a720: 3533 332e 3936 2037 3131 2e39 372c 2d35 533.96 711.97,-5\n+0000a730: 3731 2e37 3422 2f3e 0a3c 706f 6c79 676f 71.74\"/>.<polygo\n+0000a740: 6e20 6669 6c6c 3d22 2332 3832 6663 6322 n fill=\"#282fcc\"\n+0000a750: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+0000a760: 2220 706f 696e 7473 3d22 3730 382e 3634 \" points=\"708.64\n+0000a770: 2c2d 3537 322e 3835 2037 3134 2e34 372c ,-572.85 714.47,\n+0000a780: 2d35 3831 2e37 2037 3135 2e34 332c 2d35 -581.7 715.43,-5\n+0000a790: 3731 2e31 3520 3730 382e 3634 2c2d 3537 71.15 708.64,-57\n+0000a7a0: 322e 3835 222f 3e0a 3c2f 673e 0a3c 212d 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\" points=\"454.84\n+0000a980: 2c2d 3937 312e 3320 3436 352e 3131 2c2d ,-971.3 465.11,-\n+0000a990: 3936 382e 3639 2034 3535 2e34 352c 2d39 968.69 455.45,-9\n+0000a9a0: 3634 2e33 3320 3435 342e 3834 2c2d 3937 64.33 454.84,-97\n+0000a9b0: 312e 3322 2f3e 0a3c 2f67 3e0a 3c21 2d2d 1.3\"/>.</g>.<!--\n+0000a9c0: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+0000a9d0: 6163 735f 6573 7365 6e74 6961 6c64 796e acs_essentialdyn\n+0000a9e0: 616d 6963 7326 2334 353b 2667 743b 6d6f amics->mo\n+0000a9f0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000aa00: 5f63 6f6d 6d61 6e64 6c69 6e65 202d 2d3e _commandline -->\n+0000aa10: 0a3c 6720 6964 3d22 6564 6765 3532 2220 .<g id=\"edge52\" \n+0000aa20: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+0000aa30: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+0000aa40: 6772 6f6d 6163 735f 6573 7365 6e74 6961 gromacs_essentia\n+0000aa50: 6c64 796e 616d 6963 7326 2334 353b 2667 ldynamics-&g\n+0000aa60: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0000aa70: 6d61 6373 5f63 6f6d 6d61 6e64 6c69 6e65 macs_commandline\n+0000aa80: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......\n+0000ac10: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000ac20: 6373 5f65 7373 656e 7469 616c 6479 6e61 cs_essentialdyna\n+0000ac30: 6d69 6373 2623 3435 3b26 6774 3b6d 6f64 mics->mod\n+0000ac40: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000ac50: 6d64 6c69 623c 2f74 6974 6c65 3e0a 3c70 mdlib.\n+0000ae10: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....modu\n+0000af00: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n+0000af10: 7373 656e 7469 616c 6479 6e61 6d69 6373 ssentialdynamics\n+0000af20: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000af30: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n+0000af40: 696f 3c2f 7469 746c 653e 0a3c 7061 7468 io......module_src_gro\n+0000b0d0: 6d61 6373 5f65 7373 656e 7469 616c 6479 macs_essentialdy\n+0000b0e0: 6e61 6d69 6373 2623 3435 3b26 6774 3b6d namics->m\n+0000b0f0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000b100: 735f 646f 6d64 6563 3c2f 7469 746c 653e s_domdec\n+0000b110: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module\n+0000b250: 5f73 7263 5f67 726f 6d61 6373 5f74 696d _src_gromacs_tim\n+0000b260: 696e 673c 2f74 6974 6c65 3e0a 3c65 6c6c ing..timin\n+0000b320: 673c 2f74 6578 743e 0a3c 2f67 3e0a 3c21 g...\n+0000b390: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0000b3a0: 7263 5f67 726f 6d61 6373 5f74 696d 696e rc_gromacs_timin\n+0000b3b0: 6726 2334 353b 2667 743b 6d6f 6475 6c65 g->module\n+0000b3c0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n+0000b3d0: 7970 6573 3c2f 7469 746c 653e 0a3c 7061 ypes......module_\n+0000b510: 7372 635f 6772 6f6d 6163 735f 6d6f 6475 src_gromacs_modu\n+0000b520: 6c61 7273 696d 756c 6174 6f72 3c2f 7469 larsimulator</ti\n+0000b530: 746c 653e 0a3c 6720 6964 3d22 615f 6e6f tle>.<g id=\"a_no\n+0000b540: 6465 3134 223e 3c61 2078 6c69 6e6b 3a68 de14\"><a xlink:h\n+0000b550: 7265 663d 2267 726f 7570 5f5f 6d6f 6475 ref=\"group__modu\n+0000b560: 6c65 5f5f 6d6f 6475 6c61 7273 696d 756c le__modularsimul\n+0000b570: 6174 6f72 2e78 6874 6d6c 2220 7461 7267 ator.xhtml\" targ\n+0000b580: 6574 3d22 5f74 6f70 2220 786c 696e 6b3a et=\"_top\" xlink:\n+0000b590: 7469 746c 653d 226d 6f64 756c 6172 7369 title=\"modularsi\n+0000b5a0: 6d75 6c61 746f 7222 3e0a 3c65 6c6c 6970 mulator\">.<ellip\n+0000b5b0: 7365 2066 696c 6c3d 2223 6535 6363 6666 se fill=\"#e5ccff\n+0000b5c0: 2220 7374 726f 6b65 3d22 626c 6163 6b22 \" stroke=\"black\"\n+0000b5d0: 2063 783d 2231 3032 3822 2063 793d 222d cx=\"1028\" cy=\"-\n+0000b5e0: 3436 392e 3533 2220 7278 3d22 3635 2e31 469.53\" rx=\"65.1\n+0000b5f0: 3122 2072 793d 2231 332e 3337 222f 3e0a 1\" ry=\"13.37\"/>.\n+0000b600: 3c74 6578 7420 7465 7874 2d61 6e63 686f <text text-ancho\n+0000b610: 723d 226d 6964 646c 6522 2078 3d22 3130 r=\"middle\" x=\"10\n+0000b620: 3238 2220 793d 222d 3436 372e 3033 2220 28\" y=\"-467.03\" \n+0000b630: 666f 6e74 2d66 616d 696c 793d 2246 7265 font-family=\"Fre\n+0000b640: 6553 616e 7322 2066 6f6e 742d 7369 7a65 eSans\" font-size\n+0000b650: 3d22 3130 2e30 3022 3e6d 6f64 756c 6172 =\"10.00\">modular\n+0000b660: 7369 6d75 6c61 746f 723c 2f74 6578 743e simulator</text>\n+0000b670: 0a3c 2f61 3e0a 3c2f 673e 0a3c 2f67 3e0a .</a>.</g>.</g>.\n+0000b680: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n+0000b690: 6772 6f6d 6163 735f 6d6f 6475 6c61 7273 gromacs_modulars\n+0000b6a0: 696d 756c 6174 6f72 2623 3435 3b26 6774 imulator->\n+0000b6b0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0000b6c0: 6163 735f 676d 786c 6962 202d 2d3e 0a3c acs_gmxlib -->.<\n+0000b6d0: 6720 6964 3d22 6564 6765 3638 2220 636c g id=\"edge68\" cl\n+0000b6e0: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+0000b6f0: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+0000b700: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n+0000b710: 756c 6174 6f72 2623 3435 3b26 6774 3b6d ulator->m\n+0000b720: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000b730: 735f 676d 786c 6962 3c2f 7469 746c 653e s_gmxlib\n+0000b740: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......mo\n+0000b8e0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000b8f0: 5f6d 6f64 756c 6172 7369 6d75 6c61 746f _modularsimulato\n+0000b900: 7226 2334 353b 2667 743b 6d6f 6475 6c65 r->module\n+0000b910: 5f73 7263 5f67 726f 6d61 6373 5f6e 626e _src_gromacs_nbn\n+0000b920: 786d 3c2f 7469 746c 653e 0a3c 7061 7468 xm......module_src_grom\n+0000bb00: 6163 735f 6d6f 6475 6c61 7273 696d 756c acs_modularsimul\n+0000bb10: 6174 6f72 2623 3435 3b26 6774 3b6d 6f64 ator->mod\n+0000bb20: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000bb30: 7261 6e64 6f6d 3c2f 7469 746c 653e 0a3c random.<\n+0000bb40: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0000bb50: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n+0000bb60: 7374 726f 6b65 2d64 6173 6861 7272 6179 stroke-dasharray\n+0000bb70: 3d22 352c 3222 2064 3d22 4d31 3038 312e =\"5,2\" d=\"M1081.\n+0000bb80: 3834 2c2d 3436 312e 3932 4331 3134 322e 84,-461.92C1142.\n+0000bb90: 3534 2c2d 3435 3420 3132 3433 2e39 382c 54,-454 1243.98,\n+0000bba0: 2d34 3339 2e33 3520 3133 3330 2c2d 3432 -439.35 1330,-42\n+0000bbb0: 302e 3039 2031 3333 322e 3436 2c2d 3431 0.09 1332.46,-41\n+0000bbc0: 392e 3534 2031 3333 342e 3938 2c2d 3431 9.54 1334.98,-41\n+0000bbd0: 382e 3933 2031 3333 372e 3531 2c2d 3431 8.93 1337.51,-41\n+0000bbe0: 382e 3239 222f 3e0a 3c70 6f6c 7967 6f6e 8.29\"/>.....<\n+0000bcd0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0000bce0: 5f67 726f 6d61 6373 5f6d 6f64 756c 6172 _gromacs_modular\n+0000bcf0: 7369 6d75 6c61 746f 7226 2334 353b 2667 simulator-&g\n+0000bd00: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0000bd10: 6d61 6373 5f6d 6472 756e 7574 696c 6974 macs_mdrunutilit\n+0000bd20: 793c 2f74 6974 6c65 3e0a 3c70 6174 6820 y.\n+0000bdd0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .\n+0000be40: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module\n+0000bec0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6f64 _src_gromacs_mod\n+0000bed0: 756c 6172 7369 6d75 6c61 746f 7226 2334 ularsimulator\n+0000bee0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0000bef0: 5f67 726f 6d61 6373 5f6d 6474 7970 6573 _gromacs_mdtypes\n+0000bf00: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module_src_grom\n+0000c0b0: 6163 735f 6d6f 6475 6c61 7273 696d 756c acs_modularsimul\n+0000c0c0: 6174 6f72 2623 3435 3b26 6774 3b6d 6f64 ator->mod\n+0000c0d0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000c0e0: 636f 6d70 6174 3c2f 7469 746c 653e 0a3c compat.<\n+0000c0f0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0000c100: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+0000c110: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+0000c120: 6179 3d22 352c 3222 2064 3d22 4d31 3036 ay=\"5,2\" d=\"M106\n+0000c130: 382e 362c 2d34 3538 2e39 3543 3131 3137 8.6,-458.95C1117\n+0000c140: 2e36 342c 2d34 3437 2e33 3820 3131 3939 .64,-447.38 1199\n+0000c150: 2e35 352c 2d34 3238 2e30 3520 3132 3437 .55,-428.05 1247\n+0000c160: 2e35 392c 2d34 3136 2e37 3222 2f3e 0a3c .59,-416.72\"/>.<\n+0000c170: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+0000c180: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+0000c190: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+0000c1a0: 3132 3438 2e36 372c 2d34 3230 2e30 3620 1248.67,-420.06 \n+0000c1b0: 3132 3537 2e36 2c2d 3431 342e 3336 2031 1257.6,-414.36 1\n+0000c1c0: 3234 372e 3036 2c2d 3431 332e 3235 2031 247.06,-413.25 1\n+0000c1d0: 3234 382e 3637 2c2d 3432 302e 3036 222f 248.67,-420.06\"/\n+0000c1e0: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >....m\n+0000c260: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000c270: 735f 6d6f 6475 6c61 7273 696d 756c 6174 s_modularsimulat\n+0000c280: 6f72 2623 3435 3b26 6774 3b6d 6f64 756c or->modul\n+0000c290: 655f 7372 635f 6772 6f6d 6163 735f 636f e_src_gromacs_co\n+0000c2a0: 6d6d 616e 646c 696e 653c 2f74 6974 6c65 mmandline</title\n+0000c2b0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+0000c2c0: 6e65 2220 7374 726f 6b65 3d22 626c 6163 ne\" stroke=\"blac\n+0000c2d0: 6b22 2073 7472 6f6b 652d 6461 7368 6172 k\" stroke-dashar\n+0000c2e0: 7261 793d 2235 2c32 2220 643d 224d 3130 ray=\"5,2\" d=\"M10\n+0000c2f0: 3234 2e39 352c 2d34 3833 2e32 3143 3130 24.95,-483.21C10\n+0000c300: 3135 2e33 352c 2d35 3233 2e31 3320 3938 15.35,-523.13 98\n+0000c310: 352e 3637 2c2d 3634 362e 3532 2039 3733 5.67,-646.52 973\n+0000c320: 2e34 2c2d 3639 372e 3535 222f 3e0a 3c70 .4,-697.55\"/>.<p\n+0000c330: 6f6c 7967 6f6e 2066 696c 6c3d 2262 6c61 olygon fill=\"bla\n+0000c340: 636b 2220 7374 726f 6b65 3d22 626c 6163 ck\" stroke=\"blac\n+0000c350: 6b22 2070 6f69 6e74 733d 2239 3639 2e39 k\" points=\"969.9\n+0000c360: 392c 2d36 3936 2e37 3520 3937 312e 3036 9,-696.75 971.06\n+0000c370: 2c2d 3730 372e 3239 2039 3736 2e38 2c2d ,-707.29 976.8,-\n+0000c380: 3639 382e 3339 2039 3639 2e39 392c 2d36 698.39 969.99,-6\n+0000c390: 3936 2e37 3522 2f3e 0a3c 2f67 3e0a 3c21 96.75\"/>.</g>.<!\n+0000c3a0: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+0000c3b0: 6f6d 6163 735f 6d6f 6475 6c61 7273 696d omacs_modularsim\n+0000c3c0: 756c 6174 6f72 2623 3435 3b26 6774 3b6d ulator->m\n+0000c3d0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000c3e0: 735f 6d64 6c69 6220 2d2d 3e0a 3c67 2069 s_mdlib -->.<g i\n+0000c3f0: 643d 2265 6467 6536 3122 2063 6c61 7373 d=\"edge61\" class\n+0000c400: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+0000c410: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000c420: 6373 5f6d 6f64 756c 6172 7369 6d75 6c61 cs_modularsimula\n+0000c430: 746f 7226 2334 353b 2667 743b 6d6f 6475 tor->modu\n+0000c440: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+0000c450: 646c 6962 3c2f 7469 746c 653e 0a3c 7061 dlib.....\n+0000c6b0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0000c6c0: 7263 5f67 726f 6d61 6373 5f74 6173 6b61 rc_gromacs_taska\n+0000c6d0: 7373 6967 6e6d 656e 743c 2f74 6974 6c65 ssignment</title\n+0000c6e0: 3e0a 3c67 2069 643d 2261 5f6e 6f64 6531 >.<g id=\"a_node1\n+0000c6f0: 3822 3e3c 6120 786c 696e 6b3a 6872 6566 8\"><a xlink:href\n+0000c700: 3d22 6772 6f75 705f 5f6d 6f64 756c 655f =\"group__module_\n+0000c710: 5f74 6173 6b61 7373 6967 6e6d 656e 742e _taskassignment.\n+0000c720: 7868 746d 6c22 2074 6172 6765 743d 225f xhtml\" target=\"_\n+0000c730: 746f 7022 2078 6c69 6e6b 3a74 6974 6c65 top\" xlink:title\n+0000c740: 3d22 7461 736b 6173 7369 676e 6d65 6e74 =\"taskassignment\n+0000c750: 223e 0a3c 656c 6c69 7073 6520 6669 6c6c \">.<ellipse fill\n+0000c760: 3d22 2365 3563 6366 6622 2073 7472 6f6b =\"#e5ccff\" strok\n+0000c770: 653d 2262 6c61 636b 2220 6378 3d22 3937 e=\"black\" cx=\"97\n+0000c780: 3222 2063 793d 222d 3430 362e 3636 2220 2\" cy=\"-406.66\" \n+0000c790: 7278 3d22 3630 2e36 3222 2072 793d 2231 rx=\"60.62\" ry=\"1\n+0000c7a0: 332e 3337 222f 3e0a 3c74 6578 7420 7465 3.37\"/>.<text te\n+0000c7b0: 7874 2d61 6e63 686f 723d 226d 6964 646c xt-anchor=\"middl\n+0000c7c0: 6522 2078 3d22 3937 3222 2079 3d22 2d34 e\" x=\"972\" y=\"-4\n+0000c7d0: 3034 2e31 3622 2066 6f6e 742d 6661 6d69 04.16\" font-fami\n+0000c7e0: 6c79 3d22 4672 6565 5361 6e73 2220 666f ly=\"FreeSans\" fo\n+0000c7f0: 6e74 2d73 697a 653d 2231 302e 3030 223e nt-size=\"10.00\">\n+0000c800: 7461 736b 6173 7369 676e 6d65 6e74 3c2f taskassignment</\n+0000c810: 7465 7874 3e0a 3c2f 613e 0a3c 2f67 3e0a text>.</a>.</g>.\n+0000c820: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+0000c830: 5f73 7263 5f67 726f 6d61 6373 5f6d 6f64 _src_gromacs_mod\n+0000c840: 756c 6172 7369 6d75 6c61 746f 7226 2334 ularsimulator\n+0000c850: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0000c860: 5f67 726f 6d61 6373 5f74 6173 6b61 7373 _gromacs_taskass\n+0000c870: 6967 6e6d 656e 7420 2d2d 3e0a 3c67 2069 ignment -->.<g i\n+0000c880: 643d 2265 6467 6537 3122 2063 6c61 7373 d=\"edge71\" class\n+0000c890: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+0000c8a0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000c8b0: 6373 5f6d 6f64 756c 6172 7369 6d75 6c61 cs_modularsimula\n+0000c8c0: 746f 7226 2334 353b 2667 743b 6d6f 6475 tor->modu\n+0000c8d0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+0000c8e0: 6173 6b61 7373 6967 6e6d 656e 743c 2f74 askassignment</t\n+0000c8f0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+0000c900: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+0000c910: 7265 6422 2064 3d22 4d31 3031 362e 3637 red\" d=\"M1016.67\n+0000c920: 2c2d 3435 362e 3231 4331 3030 392e 3038 ,-456.21C1009.08\n+0000c930: 2c2d 3434 372e 3936 2039 3938 2e39 322c ,-447.96 998.92,\n+0000c940: 2d34 3336 2e39 3120 3939 302e 3231 2c2d -436.91 990.21,-\n+0000c950: 3432 372e 3434 222f 3e0a 3c70 6f6c 7967 427.44\"/>.<polyg\n+0000c960: 6f6e 2066 696c 6c3d 2272 6564 2220 7374 on fill=\"red\" st\n+0000c970: 726f 6b65 3d22 7265 6422 2070 6f69 6e74 roke=\"red\" point\n+0000c980: 733d 2239 3932 2e36 362c 2d34 3234 2e39 s=\"992.66,-424.9\n+0000c990: 3420 3938 332e 3332 2c2d 3431 392e 3936 4 983.32,-419.96\n+0000c9a0: 2039 3837 2e35 312c 2d34 3239 2e36 3820 987.51,-429.68 \n+0000c9b0: 3939 322e 3636 2c2d 3432 342e 3934 222f 992.66,-424.94\"/\n+0000c9c0: 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 6475 >.</g>.<!-- modu\n+0000c9d0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+0000c9e0: 6f64 756c 6172 7369 6d75 6c61 746f 7226 odularsimulator&\n+0000c9f0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0000ca00: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n+0000ca10: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n+0000ca20: 3634 2220 636c 6173 733d 2265 6467 6522 64\" class=\"edge\"\n+0000ca30: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n+0000ca40: 7372 635f 6772 6f6d 6163 735f 6d6f 6475 src_gromacs_modu\n+0000ca50: 6c61 7273 696d 756c 6174 6f72 2623 3435 larsimulator-\n+0000ca60: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0000ca70: 6772 6f6d 6163 735f 6d64 7275 6e3c 2f74 gromacs_mdrun</t\n+0000ca80: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+0000ca90: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+0000caa0: 7265 6422 2064 3d22 4d31 3037 322e 3536 red\" d=\"M1072.56\n+0000cab0: 2c2d 3437 392e 3337 4331 3131 342e 3937 ,-479.37C1114.97\n+0000cac0: 2c2d 3438 382e 3833 2031 3138 302e 3038 ,-488.83 1180.08\n+0000cad0: 2c2d 3530 342e 3433 2031 3233 362c 2d35 ,-504.43 1236,-5\n+0000cae0: 3138 2e39 3620 3132 3337 2e32 382c 2d35 18.96 1237.28,-5\n+0000caf0: 3139 2e32 3920 3132 3338 2e35 382c 2d35 19.29 1238.58,-5\n+0000cb00: 3139 2e36 3320 3132 3339 2e38 392c 2d35 19.63 1239.89,-5\n+0000cb10: 3139 2e39 3822 2f3e 0a3c 706f 6c79 676f 19.98\"/>.<polygo\n+0000cb20: 6e20 6669 6c6c 3d22 7265 6422 2073 7472 n fill=\"red\" str\n+0000cb30: 6f6b 653d 2272 6564 2220 706f 696e 7473 oke=\"red\" points\n+0000cb40: 3d22 3132 3339 2e33 382c 2d35 3233 2e34 =\"1239.38,-523.4\n+0000cb50: 3720 3132 3439 2e39 342c 2d35 3232 2e37 7 1249.94,-522.7\n+0000cb60: 3120 3132 3431 2e32 312c 2d35 3136 2e37 1 1241.21,-516.7\n+0000cb70: 3120 3132 3339 2e33 382c 2d35 3233 2e34 1 1239.38,-523.4\n+0000cb80: 3722 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 7\"/>.</g>.<!-- m\n+0000cb90: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000cba0: 735f 6d6f 6475 6c61 7273 696d 756c 6174 s_modularsimulat\n+0000cbb0: 6f72 2623 3435 3b26 6774 3b6d 6f64 756c or->modul\n+0000cbc0: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n+0000cbd0: 6c65 696f 202d 2d3e 0a3c 6720 6964 3d22 leio -->.<g id=\"\n+0000cbe0: 6564 6765 3734 2220 636c 6173 733d 2265 edge74\" class=\"e\n+0000cbf0: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+0000cc00: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000cc10: 6d6f 6475 6c61 7273 696d 756c 6174 6f72 modularsimulator\n+0000cc20: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000cc30: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n+0000cc40: 696f 3c2f 7469 746c 653e 0a3c 7061 7468 io..\n+0000cd20: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....modu\n+0000cda0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+0000cdb0: 6f64 756c 6172 7369 6d75 6c61 746f 7226 odularsimulator&\n+0000cdc0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0000cdd0: 7263 5f67 726f 6d61 6373 5f67 7075 5f75 rc_gromacs_gpu_u\n+0000cde0: 7469 6c73 3c2f 7469 746c 653e 0a3c 7061 tils......m\n+0000cf80: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000cf90: 735f 7075 6c6c 696e 673c 2f74 6974 6c65 s_pulling</title\n+0000cfa0: 3e0a 3c65 6c6c 6970 7365 2066 696c 6c3d >.<ellipse fill=\n+0000cfb0: 2223 6266 6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" stroke\n+0000cfc0: 3d22 626c 6163 6b22 2063 783d 2237 3832 =\"black\" cx=\"782\n+0000cfd0: 2220 6379 3d22 2d34 3036 2e36 3622 2072 \" cy=\"-406.66\" r\n+0000cfe0: 783d 2233 312e 3233 2220 7279 3d22 3133 x=\"31.23\" ry=\"13\n+0000cff0: 2e33 3722 2f3e 0a3c 7465 7874 2074 6578 .37\"/>.<text tex\n+0000d000: 742d 616e 6368 6f72 3d22 6d69 6464 6c65 t-anchor=\"middle\n+0000d010: 2220 783d 2237 3832 2220 793d 222d 3430 \" x=\"782\" y=\"-40\n+0000d020: 342e 3136 2220 666f 6e74 2d66 616d 696c 4.16\" font-famil\n+0000d030: 793d 2246 7265 6553 616e 7322 2066 6f6e y=\"FreeSans\" fon\n+0000d040: 742d 7369 7a65 3d22 3130 2e30 3022 3e70 t-size=\"10.00\">p\n+0000d050: 756c 6c69 6e67 3c2f 7465 7874 3e0a 3c2f ulling</text>.</\n+0000d060: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+0000d070: 7263 5f67 726f 6d61 6373 5f6d 6f64 756c rc_gromacs_modul\n+0000d080: 6172 7369 6d75 6c61 746f 7226 2334 353b arsimulator-\n+0000d090: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000d0a0: 726f 6d61 6373 5f70 756c 6c69 6e67 202d romacs_pulling -\n+0000d0b0: 2d3e 0a3c 6720 6964 3d22 6564 6765 3733 ->.<g id=\"edge73\n+0000d0c0: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n+0000d0d0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+0000d0e0: 635f 6772 6f6d 6163 735f 6d6f 6475 6c61 c_gromacs_modula\n+0000d0f0: 7273 696d 756c 6174 6f72 2623 3435 3b26 rsimulator-&\n+0000d100: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0000d110: 6f6d 6163 735f 7075 6c6c 696e 673c 2f74 omacs_pulling</t\n+0000d120: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+0000d130: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+0000d140: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n+0000d150: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n+0000d160: 643d 224d 3938 382e 3438 2c2d 3435 382e d=\"M988.48,-458.\n+0000d170: 3735 4339 3431 2e33 382c 2d34 3437 2e30 75C941.38,-447.0\n+0000d180: 3920 3836 332e 3336 2c2d 3432 372e 3739 9 863.36,-427.79\n+0000d190: 2038 3137 2e39 322c 2d34 3136 2e35 3422 817.92,-416.54\"\n+0000d1a0: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n+0000d1b0: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+0000d1c0: 653d 2223 3238 3266 6363 2220 706f 696e e=\"#282fcc\" poin\n+0000d1d0: 7473 3d22 3831 382e 3734 2c2d 3431 332e ts=\"818.74,-413.\n+0000d1e0: 3134 2038 3038 2e31 392c 2d34 3134 2e31 14 808.19,-414.1\n+0000d1f0: 3420 3831 372e 3036 2c2d 3431 392e 3934 4 817.06,-419.94\n+0000d200: 2038 3138 2e37 342c 2d34 3133 2e31 3422 818.74,-413.14\"\n+0000d210: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n+0000d220: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000d230: 6d6f 6475 6c61 7273 696d 756c 6174 6f72 modularsimulator\n+0000d240: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000d250: 7372 635f 6772 6f6d 6163 735f 646f 6d64 src_gromacs_domd\n+0000d260: 6563 202d 2d3e 0a3c 6720 6964 3d22 6564 ec -->.<g id=\"ed\n+0000d270: 6765 3633 2220 636c 6173 733d 2265 6467 ge63\" class=\"edg\n+0000d280: 6522 3e0a 3c74 6974 6c65 3e6d 6f64 756c e\">.<title>modul\n+0000d290: 655f 7372 635f 6772 6f6d 6163 735f 6d6f e_src_gromacs_mo\n+0000d2a0: 6475 6c61 7273 696d 756c 6174 6f72 2623 dularsimulator&#\n+0000d2b0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0000d2c0: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n+0000d2d0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .....\n+0000d440: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0000d450: 7263 5f67 726f 6d61 6373 5f6d 6f64 756c rc_gromacs_modul\n+0000d460: 6172 7369 6d75 6c61 746f 7226 2334 353b arsimulator-\n+0000d470: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0000d480: 726f 6d61 6373 5f6c 6973 7465 645f 666f romacs_listed_fo\n+0000d490: 7263 6573 3c2f 7469 746c 653e 0a3c 7061 rces....\n+0000d610: 0a3c 6720 6964 3d22 6564 6765 3636 2220 ..module_src_\n+0000d640: 6772 6f6d 6163 735f 6d6f 6475 6c61 7273 gromacs_modulars\n+0000d650: 696d 756c 6174 6f72 2623 3435 3b26 6774 imulator->\n+0000d660: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0000d670: 6163 735f 6577 616c 643c 2f74 6974 6c65 acs_ewald......module_src_gro\n+0000d800: 6d61 6373 5f63 6f6d 6d61 6e64 6c69 6e65 macs_commandline\n+0000d810: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000d820: 7372 635f 6772 6f6d 6163 735f 6f70 7469 src_gromacs_opti\n+0000d830: 6f6e 733c 2f74 6974 6c65 3e0a 3c70 6174 ons......\n+0000da80: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000da90: 6373 5f63 6f6d 6d61 6e64 6c69 6e65 2623 cs_commandline&#\n+0000daa0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0000dab0: 635f 6772 6f6d 6163 735f 6669 6c65 696f c_gromacs_fileio\n+0000dac0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..<\n+0000db30: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+0000db40: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+0000db50: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+0000db60: 3838 342e 362c 2d36 3730 2e32 3820 3837 884.6,-670.28 87\n+0000db70: 342e 3135 2c2d 3636 382e 3534 2038 3831 4.15,-668.54 881\n+0000db80: 2e32 332c 2d36 3736 2e34 3220 3838 342e .23,-676.42 884.\n+0000db90: 362c 2d36 3730 2e32 3822 2f3e 0a3c 2f67 6,-670.28\"/>...\n+0000dbf0: 3c67 2069 643d 2265 6467 6537 3822 2063 .module_src_g\n+0000dc20: 726f 6d61 6373 5f63 6f6d 6d61 6e64 6c69 romacs_commandli\n+0000dc30: 6e65 2623 3435 3b26 6774 3b6d 6f64 756c ne->modul\n+0000dc40: 655f 7372 635f 6772 6f6d 6163 735f 6f6e e_src_gromacs_on\n+0000dc50: 6c69 6e65 6865 6c70 3c2f 7469 746c 653e linehelp\n+0000dc60: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_src_gro\n+0000ddf0: 6d61 6373 5f73 696d 643c 2f74 6974 6c65 macs_simd..<\n+0000de60: 656c 6c69 7073 6520 6669 6c6c 3d22 2366 ellipse fill=\"#f\n+0000de70: 6665 3463 6322 2073 7472 6f6b 653d 2262 fe4cc\" stroke=\"b\n+0000de80: 6c61 636b 2220 6378 3d22 3232 3636 2220 lack\" cx=\"2266\" \n+0000de90: 6379 3d22 2d31 3136 312e 3122 2072 783d cy=\"-1161.1\" rx=\n+0000dea0: 2232 3722 2072 793d 2231 332e 3337 222f \"27\" ry=\"13.37\"/\n+0000deb0: 3e0a 3c74 6578 7420 7465 7874 2d61 6e63 >.simd<\n+0000df10: 2f74 6578 743e 0a3c 2f61 3e0a 3c2f 673e /text>..\n+0000df20: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....mo\n+0000df90: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000dfa0: 5f6d 646c 6962 2623 3435 3b26 6774 3b6d _mdlib->m\n+0000dfb0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000dfc0: 735f 7461 626c 6573 3c2f 7469 746c 653e s_tables\n+0000dfd0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ....\n+0000e0d0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .\n+0000e130: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+0000e140: 7263 5f67 726f 6d61 6373 5f6d 646c 6962 rc_gromacs_mdlib\n+0000e150: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000e160: 7372 635f 6772 6f6d 6163 735f 676d 786c src_gromacs_gmxl\n+0000e170: 6962 3c2f 7469 746c 653e 0a3c 7061 7468 ib......module_\n+0000e2f0: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n+0000e300: 6226 2334 353b 2667 743b 6d6f 6475 6c65 b->module\n+0000e310: 5f73 7263 5f67 726f 6d61 6373 5f6e 626e _src_gromacs_nbn\n+0000e320: 786d 3c2f 7469 746c 653e 0a3c 7061 7468 xm.\n+0000e430: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....\n+0000e500: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0000e510: 6373 5f6d 646c 6962 2623 3435 3b26 6774 cs_mdlib->\n+0000e520: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0000e530: 6163 735f 7261 6e64 6f6d 3c2f 7469 746c acs_random</titl\n+0000e540: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0000e550: 6f6e 6522 2073 7472 6f6b 653d 2262 6c61 one\" stroke=\"bla\n+0000e560: 636b 2220 7374 726f 6b65 2d64 6173 6861 ck\" stroke-dasha\n+0000e570: 7272 6179 3d22 352c 3222 2064 3d22 4d31 rray=\"5,2\" d=\"M1\n+0000e580: 3337 352e 3839 2c2d 3839 362e 3932 4331 375.89,-896.92C1\n+0000e590: 3338 342e 3737 2c2d 3838 372e 3236 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6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+0000ebf0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+0000ec00: 3d22 2332 3832 6663 6322 2064 3d22 4d31 =\"#282fcc\" d=\"M1\n+0000ec10: 3339 322e 3735 2c2d 3930 362e 3531 4331 392.75,-906.51C1\n+0000ec20: 3432 352e 3032 2c2d 3930 322e 3632 2031 425.02,-902.62 1\n+0000ec30: 3437 372e 3935 2c2d 3839 312e 3536 2031 477.95,-891.56 1\n+0000ec40: 3531 302c 2d38 3630 2e31 3820 3135 3630 510,-860.18 1560\n+0000ec50: 2e35 332c 2d38 3130 2e37 3120 3135 3637 .53,-810.71 1567\n+0000ec60: 2e38 322c 2d37 3737 2e31 3120 3135 3535 .82,-777.11 1555\n+0000ec70: 2c2d 3730 372e 3537 2031 3534 392e 3538 ,-707.57 1549.58\n+0000ec80: 2c2d 3637 382e 3136 2031 3534 362e 3937 ,-678.16 1546.97\n+0000ec90: 2c2d 3636 392e 3939 2031 3533 312c 2d36 ,-669.99 1531,-6\n+0000eca0: 3434 2e37 2031 3531 302e 3337 2c2d 3631 44.7 1510.37,-61\n+0000ecb0: 322e 3034 2031 3439 382e 342c 2d36 3039 2.04 1498.4,-609\n+0000ecc0: 2e30 3520 3134 3731 2c2d 3538 312e 3833 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735f 6573 7365 6e74 6961 6c64 796e acs_essentialdyn\n+0000edc0: 616d 6963 7320 2d2d 3e0a 3c67 2069 643d amics -->.<g id=\n+0000edd0: 2265 6467 6539 3622 2063 6c61 7373 3d22 \"edge96\" class=\"\n+0000ede0: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n+0000edf0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000ee00: 5f6d 646c 6962 2623 3435 3b26 6774 3b6d _mdlib->m\n+0000ee10: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0000ee20: 735f 6573 7365 6e74 6961 6c64 796e 616d s_essentialdynam\n+0000ee30: 6963 733c 2f74 6974 6c65 3e0a 3c70 6174 ics......mod\n+0000f2e0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0000f2f0: 6d64 6c69 6226 2334 353b 2667 743b 6d6f mdlib->mo\n+0000f300: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000f310: 5f68 6172 6477 6172 653c 2f74 6974 6c65 _hardware</title\n+0000f320: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+0000f330: 6e65 2220 7374 726f 6b65 3d22 7265 6422 ne\" 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rc_gromacs_mdlib\n+0000f860: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0000f870: 7372 635f 6772 6f6d 6163 735f 6770 755f src_gromacs_gpu_\n+0000f880: 7574 696c 733c 2f74 6974 6c65 3e0a 3c70 utils.....\n+0000fa30: 3c67 2069 643d 2265 6467 6539 3222 2063 .module_src_g\n+0000fa60: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n+0000fa70: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0000fa80: 6772 6f6d 6163 735f 6d64 7370 616e 3c2f gromacs_mdspan......mo\n+0000fc90: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0000fca0: 5f69 6d64 3c2f 7469 746c 653e 0a3c 6720 _imd...imd......module_src_grom\n+0000fe40: 6163 735f 6d64 6c69 6226 2334 353b 2667 acs_mdlib-&g\n+0000fe50: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0000fe60: 6d61 6373 5f69 6d64 3c2f 7469 746c 653e macs_imd\n+0000fe70: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ...\n+00010040: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...mod\n+000100b0: 756c 655f 7372 635f 6772 6f6d 6163 735f 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6d64 6c69 6226 2334 353b 2667 acs_mdlib-&g\n+00010af0: 743b 6d6f 6475 6c65 5f73 7263 5f74 6573 t;module_src_tes\n+00010b00: 7475 7469 6c73 3c2f 7469 746c 653e 0a3c tutils.<\n+00010b10: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00010b20: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" d=\n+00010b30: 224d 3133 3933 2e33 352c 2d39 3038 2e31 \"M1393.35,-908.1\n+00010b40: 3843 3135 3133 2e32 362c 2d39 3036 2e31 8C1513.26,-906.1\n+00010b50: 3420 3139 3930 2e36 322c 2d38 3936 2e30 4 1990.62,-896.0\n+00010b60: 3920 3233 3831 2c2d 3836 302e 3138 2032 9 2381,-860.18 2\n+00010b70: 3339 362e 3837 2c2d 3835 382e 3732 2032 396.87,-858.72 2\n+00010b80: 3431 342e 3232 2c2d 3835 362e 3531 2032 414.22,-856.51 2\n+00010b90: 3432 392e 3437 2c2d 3835 342e 3335 222f 429.47,-854.35\"/\n+00010ba0: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >....\n+00010c60: 3c67 2069 643d 2265 6467 6531 3037 2220 .module_src_\n+00010c90: 6772 6f6d 6163 735f 7461 736b 6173 7369 gromacs_taskassi\n+00010ca0: 676e 6d65 6e74 2623 3435 3b26 6774 3b6d gnment->m\n+00010cb0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00010cc0: 735f 676d 786c 6962 3c2f 7469 746c 653e s_gmxlib\n+00010cd0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .\n+00010d60: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .\n+00010dd0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....mo\n+00010e50: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00010e60: 5f74 6173 6b61 7373 6967 6e6d 656e 7426 _taskassignment&\n+00010e70: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00010e80: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n+00010e90: 7574 696c 6974 793c 2f74 6974 6c65 3e0a utility.\n+00010ea0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ....\n+00010fe0: 3c67 2069 643d 2265 6467 6531 3033 2220 .module_src_\n+00011010: 6772 6f6d 6163 735f 7461 736b 6173 7369 gromacs_taskassi\n+00011020: 676e 6d65 6e74 2623 3435 3b26 6774 3b6d gnment->m\n+00011030: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00011040: 735f 6d64 7479 7065 733c 2f74 6974 6c65 s_mdtypes.....<\n+00011200: 6720 6964 3d22 6564 6765 3130 3522 2063 g id=\"edge105\" c\n+00011210: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00011230: 726f 6d61 6373 5f74 6173 6b61 7373 6967 romacs_taskassig\n+00011240: 6e6d 656e 7426 2334 353b 2667 743b 6d6f nment->mo\n+00011250: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00011260: 5f65 7373 656e 7469 616c 6479 6e61 6d69 _essentialdynami\n+00011270: 6373 3c2f 7469 746c 653e 0a3c 7061 7468 cs......modu\n+000113e0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+000113f0: 6173 6b61 7373 6967 6e6d 656e 7426 2334 askassignment\n+00011400: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00011410: 5f67 726f 6d61 6373 5f6d 646c 6962 3c2f _gromacs_mdlib</\n+00011420: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00011430: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" 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le_src_gromacs_g\n+000117e0: 7075 5f75 7469 6c73 202d 2d3e 0a3c 6720 pu_utils -->.<g \n+000117f0: 6964 3d22 6564 6765 3130 3422 2063 6c61 id=\"edge104\" cla\n+00011800: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n+00011810: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n+00011820: 6d61 6373 5f74 6173 6b61 7373 6967 6e6d macs_taskassignm\n+00011830: 656e 7426 2334 353b 2667 743b 6d6f 6475 ent->modu\n+00011840: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+00011850: 7075 5f75 7469 6c73 3c2f 7469 746c 653e pu_utils\n+00011860: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .....<\n+00011a00: 6720 6964 3d22 6564 6765 3130 3622 2063 g id=\"edge106\" c\n+00011a10: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00011a30: 726f 6d61 6373 5f74 6173 6b61 7373 6967 romacs_taskassig\n+00011a40: 6e6d 656e 7426 2334 353b 2667 743b 6d6f nment->mo\n+00011a50: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00011a60: 5f64 6f6d 6465 633c 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7278 3d22 3237 2220 7279 0.92\" rx=\"27\" ry\n+00012130: 3d22 3133 2e33 3722 2f3e 0a3c 7465 7874 =\"13.37\"/>.<text\n+00012140: 2074 6578 742d 616e 6368 6f72 3d22 6d69 text-anchor=\"mi\n+00012150: 6464 6c65 2220 783d 2232 3236 3822 2079 ddle\" x=\"2268\" y\n+00012160: 3d22 2d32 3738 2e34 3222 2066 6f6e 742d =\"-278.42\" font-\n+00012170: 6661 6d69 6c79 3d22 4672 6565 5361 6e73 family=\"FreeSans\n+00012180: 2220 666f 6e74 2d73 697a 653d 2231 302e \" font-size=\"10.\n+00012190: 3030 223e 6666 743c 2f74 6578 743e 0a3c 00\">fft</text>.<\n+000121a0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+000121b0: 7372 635f 6772 6f6d 6163 735f 6666 7426 src_gromacs_fft&\n+000121c0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+000121d0: 7263 5f67 726f 6d61 6373 5f68 6172 6477 rc_gromacs_hardw\n+000121e0: 6172 6520 2d2d 3e0a 3c67 2069 643d 2265 are -->.<g id=\"e\n+000121f0: 6467 6531 3130 2220 636c 6173 733d 2265 dge110\" class=\"e\n+00012200: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+00012210: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00012220: 6666 7426 2334 353b 2667 743b 6d6f 6475 fft->modu\n+00012230: 6c65 5f73 7263 5f67 726f 6d61 6373 5f68 le_src_gromacs_h\n+00012240: 6172 6477 6172 653c 2f74 6974 6c65 3e0a ardware.\n+00012250: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....module_src_gr\n-000123c0: 6f6d 6163 735f 6d64 7275 6e26 2334 353b omacs_mdrun-\n-000123d0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-000123e0: 726f 6d61 6373 5f63 6f6d 6d61 6e64 6c69 romacs_commandli\n-000123f0: 6e65 3c2f 7469 746c 653e 0a3c 7061 7468 ne....<\n-00012590: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-000125a0: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n-000125b0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-000125c0: 6772 6f6d 6163 735f 6d64 7275 6e75 7469 gromacs_mdrunuti\n-000125d0: 6c69 7479 202d 2d3e 0a3c 6720 6964 3d22 lity -->..mo\n-00012600: 6475 6c65 5f73 7263 5f67 726f 6d61 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acs_tools-&g\n-00015150: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n-00015160: 6d61 6373 5f6c 6973 7465 645f 666f 7263 macs_listed_forc\n-00015170: 6573 202d 2d3e 0a3c 6720 6964 3d22 6564 es -->.<g id=\"ed\n-00015180: 6765 3134 3922 2063 6c61 7373 3d22 6564 ge149\" class=\"ed\n-00015190: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n-000151a0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n-000151b0: 6f6f 6c73 2623 3435 3b26 6774 3b6d 6f64 ools->mod\n-000151c0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-000151d0: 6c69 7374 6564 5f66 6f72 6365 733c 2f74 listed_forces</t\n-000151e0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-000151f0: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-00015200: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n-00015210: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n-00015220: 643d 224d 3135 3030 2e34 332c 2d31 3135 d=\"M1500.43,-115\n-00015230: 392e 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points=\n-00016090: 2234 3430 2e32 2c2d 3233 312e 3835 2034 \"440.2,-231.85 4\n-000160a0: 3438 2e39 342c 2d32 3235 2e38 3720 3433 48.94,-225.87 43\n-000160b0: 382e 3338 2c2d 3232 352e 3039 2034 3430 8.38,-225.09 440\n-000160c0: 2e32 2c2d 3233 312e 3835 222f 3e0a 3c2f .2,-231.85\"/>.</\n-000160d0: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n-000160e0: 7263 5f67 726f 6d61 6373 5f74 6f6f 6c73 rc_gromacs_tools\n-000160f0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00016100: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n-00016110: 7065 7320 2d2d 3e0a 3c67 2069 643d 2265 pes -->.<g id=\"e\n-00016120: 6467 6531 3434 2220 636c 6173 733d 2265 dge144\" class=\"e\n-00016130: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n-00016140: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00016150: 746f 6f6c 7326 2334 353b 2667 743b 6d6f tools->mo\n-00016160: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00016170: 5f6d 6474 7970 6573 3c2f 7469 746c 653e _mdtypes\n-00016180: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..\n-00016220: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ...\n-00016590: 3c67 2069 643d 2265 6467 6531 3432 2220 .module_src_\n-000165c0: 6772 6f6d 6163 735f 746f 6f6c 7326 2334 gromacs_tools\n-000165d0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-000165e0: 5f67 726f 6d61 6373 5f67 6d78 6c69 623c _gromacs_gmxlib<\n-000165f0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>......module_src_gro\n-00016810: 6d61 6373 5f6d 646c 6962 2623 3435 3b26 macs_mdlib-&\n-00016820: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00016830: 6f6d 6163 735f 696d 643c 2f74 6974 6c65 omacs_imd..\n-00016950: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....module_src_gro\n-00016a40: 6d61 6373 5f6d 646c 6962 2623 3435 3b26 macs_mdlib-&\n-00016a50: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-00016a60: 6f6d 6163 735f 6669 6c65 696f 3c2f 7469 omacs_fileio...\n-00016c30: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ..\n-00016c80: 3c67 2069 643d 2265 6467 6531 3538 2220 .module_src_\n-00016cb0: 6772 6f6d 6163 735f 6d64 6c69 6226 2334 gromacs_mdlib\n-00016cc0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00016cd0: 5f67 726f 6d61 6373 5f6c 6973 7465 645f _gromacs_listed_\n-00016ce0: 666f 7263 6573 3c2f 7469 746c 653e 0a3c forces.<\n-00016cf0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00016d00: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-00016d10: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-00016d20: 6179 3d22 352c 3222 2064 3d22 4d31 3137 ay=\"5,2\" d=\"M117\n-00016d30: 382e 3134 2c2d 3238 342e 3334 4331 3237 8.14,-284.34C127\n-00016d40: 322e 3938 2c2d 3239 332e 3139 2031 3538 2.98,-293.19 158\n-00016d50: 362e 3036 2c2d 3332 332e 3839 2031 3731 6.06,-323.89 171\n-00016d60: 342e 3731 2c2d 3333 362e 3839 222f 3e0a 4.71,-336.89\"/>.\n-00016d70: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ...<\n-00016e30: 6720 6964 3d22 6564 6765 3136 3722 2063 g id=\"edge167\" c\n-00016e40: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00016e60: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n-00016e70: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00016e80: 6772 6f6d 6163 735f 6861 7264 7761 7265 gromacs_hardware\n-00016e90: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .....\n-00016fb0: 3c67 2069 643d 2265 6467 6531 3634 2220 .module_src_\n-00016fe0: 6772 6f6d 6163 735f 6d64 6c69 6226 2334 gromacs_mdlib\n-00016ff0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-00017000: 5f67 726f 6d61 6373 5f72 616e 646f 6d3c _gromacs_random<\n-00017010: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>......modul\n-000171a0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n-000171b0: 6c69 6226 2334 353b 2667 743b 6d6f 6475 lib->modu\n-000171c0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f65 le_src_gromacs_e\n-000171d0: 7761 6c64 3c2f 7469 746c 653e 0a3c 7061 wald......\n-00017400: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n-00017410: 635f 6772 6f6d 6163 735f 6d64 6c69 6226 c_gromacs_mdlib&\n-00017420: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00017430: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n-00017440: 633c 2f74 6974 6c65 3e0a 3c70 6174 6820 c......modu\n-000178f0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00017900: 646c 6962 2623 3435 3b26 6774 3b6d 6f64 dlib->mod\n-00017910: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00017920: 636f 6d70 6174 3c2f 7469 746c 653e 0a3c compat.<\n-00017930: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00017940: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-00017950: 2220 643d 224d 3131 3633 2e39 372c 2d32 \" d=\"M1163.97,-2\n-00017960: 3639 2e30 3343 3131 3734 2e39 362c 2d32 69.03C1174.96,-2\n-00017970: 3630 2e31 3120 3131 3930 2e37 342c 2d32 60.11 1190.74,-2\n-00017980: 3437 2e33 3120 3132 3033 2e35 372c 2d32 47.31 1203.57,-2\n-00017990: 3336 2e38 3922 2f3e 0a3c 706f 6c79 676f 36.89\"/>..\n-00017a10: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module\n+00012560: 5f73 7263 5f67 726f 6d61 6373 5f68 6172 _src_gromacs_har\n+00012570: 6477 6172 6526 2334 353b 2667 743b 6d6f dware->mo\n+00012580: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00012590: 5f67 7075 5f75 7469 6c73 3c2f 7469 746c _gpu_utils</titl\n+000125a0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+000125b0: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n+000125c0: 6266 6266 2220 643d 224d 3137 3933 2e32 bfbf\" d=\"M1793.2\n+000125d0: 372c 2d34 322e 3936 4331 3739 362e 3135 7,-42.96C1796.15\n+000125e0: 2c2d 3633 2e36 3420 3137 3936 2e35 322c ,-63.64 1796.52,\n+000125f0: 2d31 3035 2e32 3520 3137 3934 2e33 382c -105.25 1794.38,\n+00012600: 2d31 3331 2e33 222f 3e0a 3c70 6f6c 7967 -131.3\"/>.<polyg\n+00012610: 6f6e 2066 696c 6c3d 2223 6266 6266 6266 on fill=\"#bfbfbf\n+00012620: 2220 7374 726f 6b65 3d22 2362 6662 6662 \" stroke=\"#bfbfb\n+00012630: 6622 2070 6f69 6e74 733d 2231 3739 302e f\" points=\"1790.\n+00012640: 3838 2c2d 3133 312e 3039 2031 3739 332e 88,-131.09 1793.\n+00012650: 3331 2c2d 3134 312e 3420 3137 3937 2e38 31,-141.4 1797.8\n+00012660: 342c 2d31 3331 2e38 3220 3137 3930 2e38 4,-131.82 1790.8\n+00012670: 382c 2d31 3331 2e30 3922 2f3e 0a3c 2f67 8,-131.09\"/>.</g\n+00012680: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n+00012690: 635f 6772 6f6d 6163 735f 676d 7861 6e61 c_gromacs_gmxana\n+000126a0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+000126b0: 7372 635f 6772 6f6d 6163 735f 676d 786c src_gromacs_gmxl\n+000126c0: 6962 202d 2d3e 0a3c 6720 6964 3d22 6564 ib -->.<g id=\"ed\n+000126d0: 6765 3132 3222 2063 6c61 7373 3d22 6564 ge122\" class=\"ed\n+000126e0: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+000126f0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+00012700: 6d78 616e 6126 2334 353b 2667 743b 6d6f mxana->mo\n+00012710: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00012720: 5f67 6d78 6c69 623c 2f74 6974 6c65 3e0a _gmxlib.\n+00012730: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ...<\n+00012860: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00012870: 726f 6d61 6373 5f67 6d78 616e 6126 2334 romacs_gmxana\n+00012880: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00012890: 5f67 726f 6d61 6373 5f72 616e 646f 6d20 _gromacs_random \n+000128a0: 2d2d 3e0a 3c67 2069 643d 2265 6467 6531 -->..module_\n+000128d0: 7372 635f 6772 6f6d 6163 735f 676d 7861 src_gromacs_gmxa\n+000128e0: 6e61 2623 3435 3b26 6774 3b6d 6f64 756c na->modul\n+000128f0: 655f 7372 635f 6772 6f6d 6163 735f 7261 e_src_gromacs_ra\n+00012900: 6e64 6f6d 3c2f 7469 746c 653e 0a3c 7061 ndom......module_\n+00012b50: 7372 635f 6772 6f6d 6163 735f 676d 7861 src_gromacs_gmxa\n+00012b60: 6e61 2623 3435 3b26 6774 3b6d 6f64 756c na->modul\n+00012b70: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00012b80: 7479 7065 733c 2f74 6974 6c65 3e0a 3c70 types.\n+00012c50: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .\n+00012cc0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ...\n+00012d10: 3c67 2069 643d 2265 6467 6531 3132 2220 .module_src_\n+00012d40: 6772 6f6d 6163 735f 676d 7861 6e61 2623 gromacs_gmxana&#\n+00012d50: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00012d60: 635f 6772 6f6d 6163 735f 636f 6d6d 616e c_gromacs_comman\n+00012d70: 646c 696e 653c 2f74 6974 6c65 3e0a 3c70 dline.....\n+00012f30: 3c67 2069 643d 2265 6467 6531 3135 2220 .module_src_\n+00012f60: 6772 6f6d 6163 735f 676d 7861 6e61 2623 gromacs_gmxana&#\n+00012f70: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00012f80: 635f 6772 6f6d 6163 735f 6d64 6c69 623c c_gromacs_mdlib<\n+00012f90: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>...\n+000130a0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...modu\n+00013110: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+00013120: 6d78 616e 6126 2334 353b 2667 743b 6d6f mxana->mo\n+00013130: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00013140: 5f66 6674 3c2f 7469 746c 653e 0a3c 7061 _fft..\n+000132b0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2262 .<\n+00013320: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mo\n+00013390: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000133a0: 5f67 6d78 616e 6126 2334 353b 2667 743b _gmxana->\n+000133b0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000133c0: 6373 5f66 696c 6569 6f3c 2f74 6974 6c65 cs_fileio</title\n+000133d0: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+000133e0: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n+000133f0: 6662 6622 2064 3d22 4d31 3435 362e 3534 fbf\" d=\"M1456.54\n+00013400: 2c2d 3130 3332 2e31 3943 3133 3531 2e32 ,-1032.19C1351.2\n+00013410: 372c 2d31 3032 332e 3631 2031 3033 312e 7,-1023.61 1031.\n+00013420: 3439 2c2d 3938 322e 3733 2038 3734 2c2d 49,-982.73 874,-\n+00013430: 3739 372e 3331 2038 3437 2e32 372c 2d37 797.31 847.27,-7\n+00013440: 3635 2e38 3420 3834 372e 3034 2c2d 3734 65.84 847.04,-74\n+00013450: 382e 3735 2038 3530 2c2d 3730 372e 3537 8.75 850,-707.57\n+00013460: 2038 3530 2e36 312c 2d36 3939 2e30 3920 850.61,-699.09 \n+00013470: 3835 312e 3831 2c2d 3638 392e 3833 2038 851.81,-689.83 8\n+00013480: 3533 2e30 352c 2d36 3831 2e37 222f 3e0a 53.05,-681.7\"/>.\n+00013490: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 <polygon fill=\"#\n+000134a0: 6266 6266 6266 2220 7374 726f 6b65 3d22 bfbfbf\" stroke=\"\n+000134b0: 2362 6662 6662 6622 2070 6f69 6e74 733d #bfbfbf\" points=\n+000134c0: 2238 3536 2e35 312c 2d36 3832 2e32 3620 \"856.51,-682.26 \n+000134d0: 3835 342e 3636 2c2d 3637 312e 3833 2038 854.66,-671.83 8\n+000134e0: 3439 2e36 2c2d 3638 312e 3134 2038 3536 49.6,-681.14 856\n+000134f0: 2e35 312c 2d36 3832 2e32 3622 2f3e 0a3c .51,-682.26\"/>.<\n+00013500: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+00013510: 7372 635f 6772 6f6d 6163 735f 676d 7861 src_gromacs_gmxa\n+00013520: 6e61 2623 3435 3b26 6774 3b6d 6f64 756c na->modul\n+00013530: 655f 7372 635f 6772 6f6d 6163 735f 7472 e_src_gromacs_tr\n+00013540: 616a 6563 746f 7279 202d 2d3e 0a3c 6720 ajectory -->.<g \n+00013550: 6964 3d22 6564 6765 3131 3622 2063 6c61 id=\"edge116\" cla\n+00013560: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n+00013570: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n+00013580: 6d61 6373 5f67 6d78 616e 6126 2334 353b macs_gmxana-\n+00013590: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+000135a0: 726f 6d61 6373 5f74 7261 6a65 6374 6f72 romacs_trajector\n+000135b0: 793c 2f74 6974 6c65 3e0a 3c70 6174 6820 y......\n+00013910: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00013920: 6373 5f67 6d78 616e 6126 2334 353b 2667 cs_gmxana-&g\n+00013930: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00013940: 6d61 6373 5f73 7461 7469 7374 6963 733c macs_statistics<\n+00013950: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00013960: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00013970: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+00013980: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+00013990: 2220 643d 224d 3134 3939 2e39 342c 2d31 \" d=\"M1499.94,-1\n+000139a0: 3032 322e 3343 3135 3036 2e34 312c 2d31 022.3C1506.41,-1\n+000139b0: 3031 322e 3920 3135 3134 2e37 342c 2d39 012.9 1514.74,-9\n+000139c0: 3939 2e32 3420 3135 3139 2c2d 3938 352e 99.24 1519,-985.\n+000139d0: 3932 2031 3533 392e 3638 2c2d 3932 312e 92 1539.68,-921.\n+000139e0: 3237 2031 3536 322e 3434 2c2d 3837 392e 27 1562.44,-879.\n+000139f0: 3832 2031 3531 332c 2d38 3333 2e33 3120 82 1513,-833.31 \n+00013a00: 3134 3231 2e32 392c 2d37 3437 2e30 3420 1421.29,-747.04 \n+00013a10: 3133 3430 2e36 392c 2d38 3630 2e38 3720 1340.69,-860.87 \n+00013a20: 3132 3332 2c2d 3739 372e 3331 2031 3231 1232,-797.31 121\n+00013a30: 392e 3135 2c2d 3738 392e 3820 3132 3233 9.15,-789.8 1223\n+00013a40: 2e39 352c 2d37 3739 2e33 3220 3132 3132 .95,-779.32 1212\n+00013a50: 2c2d 3737 302e 3434 2031 3139 362e 3535 ,-770.44 1196.55\n+00013a60: 2c2d 3735 382e 3936 2031 3135 302e 3336 ,-758.96 1150.36\n+00013a70: 2c2d 3734 332e 3534 2031 3131 362e 3531 ,-743.54 1116.51\n+00013a80: 2c2d 3733 332e 3231 222f 3e0a 3c70 6f6c ,-733.21\"/>.<pol\n+00013a90: 7967 6f6e 2066 696c 6c3d 2223 3238 3266 ygon fill=\"#282f\n+00013aa0: 6363 2220 7374 726f 6b65 3d22 2332 3832 cc\" stroke=\"#282\n+00013ab0: 6663 6322 2070 6f69 6e74 733d 2231 3131 fcc\" points=\"111\n+00013ac0: 372e 3438 2c2d 3732 392e 3834 2031 3130 7.48,-729.84 110\n+00013ad0: 362e 3839 2c2d 3733 302e 3331 2031 3131 6.89,-730.31 111\n+00013ae0: 352e 3436 2c2d 3733 362e 3535 2031 3131 5.46,-736.55 111\n+00013af0: 372e 3438 2c2d 3732 392e 3834 222f 3e0a 7.48,-729.84\"/>.\n+00013b00: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+00013b10: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+00013b20: 616e 6126 2334 353b 2667 743b 6d6f 6475 ana->modu\n+00013b30: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n+00013b40: 6473 7061 6e20 2d2d 3e0a 3c67 2069 643d dspan -->.<g id=\n+00013b50: 2265 6467 6531 3234 2220 636c 6173 733d \"edge124\" class=\n+00013b60: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+00013b70: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00013b80: 735f 676d 7861 6e61 2623 3435 3b26 6774 s_gmxana->\n+00013b90: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00013ba0: 6163 735f 6d64 7370 616e 3c2f 7469 746c acs_mdspan</titl\n+00013bb0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00013bc0: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n+00013bd0: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n+00013be0: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+00013bf0: 4d31 3532 352e 3231 2c2d 3130 3331 2e36 M1525.21,-1031.6\n+00013c00: 4331 3630 372e 3531 2c2d 3130 3234 2e36 C1607.51,-1024.6\n+00013c10: 3920 3138 3131 2e35 332c 2d31 3030 352e 9 1811.53,-1005.\n+00013c20: 3734 2031 3833 352c 2d39 3835 2e39 3220 74 1835,-985.92 \n+00013c30: 3138 3739 2e38 2c2d 3934 382e 3038 2031 1879.8,-948.08 1\n+00013c40: 3836 362c 2d39 3138 2e31 3320 3138 3735 866,-918.13 1875\n+00013c50: 2c2d 3836 302e 3138 2031 3838 352e 342c ,-860.18 1885.4,\n+00013c60: 2d37 3933 2e31 3620 3139 3136 2e32 372c -793.16 1916.27,\n+00013c70: 2d37 3631 2e33 3920 3138 3735 2c2d 3730 -761.39 1875,-70\n+00013c80: 372e 3537 2031 3833 372e 3438 2c2d 3635 7.57 1837.48,-65\n+00013c90: 382e 3633 2031 3738 362e 3738 2c2d 3731 8.63 1786.78,-71\n+00013ca0: 322e 3839 2031 3734 312c 2d36 3731 2e35 2.89 1741,-671.5\n+00013cb0: 3720 3137 3138 2e38 2c2d 3635 312e 3533 7 1718.8,-651.53\n+00013cc0: 2031 3732 362e 3136 2c2d 3633 372e 3137 1726.16,-637.17\n+00013cd0: 2031 3731 372c 2d36 3038 2e37 2031 3730 1717,-608.7 170\n+00013ce0: 362e 3138 2c2d 3537 352e 3035 2031 3638 6.18,-575.05 168\n+00013cf0: 302e 3839 2c2d 3437 352e 3232 2031 3636 0.89,-475.22 166\n+00013d00: 392e 3631 2c2d 3433 302e 3136 222f 3e0a 9.61,-430.16\"/>.\n+00013d10: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 <polygon fill=\"#\n+00013d20: 3238 3266 6363 2220 7374 726f 6b65 3d22 282fcc\" stroke=\"\n+00013d30: 2332 3832 6663 6322 2070 6f69 6e74 733d #282fcc\" points=\n+00013d40: 2231 3637 322e 3934 2c2d 3432 392e 3036 \"1672.94,-429.06\n+00013d50: 2031 3636 372e 3132 2c2d 3432 302e 3220 1667.12,-420.2 \n+00013d60: 3136 3636 2e31 352c 2d34 3330 2e37 3520 1666.15,-430.75 \n+00013d70: 3136 3732 2e39 342c 2d34 3239 2e30 3622 1672.94,-429.06\"\n+00013d80: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n+00013d90: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00013da0: 636f 7272 656c 6174 696f 6e66 756e 6374 correlationfunct\n+00013db0: 696f 6e73 202d 2d3e 0a3c 6720 6964 3d22 ions -->.<g id=\"\n+00013dc0: 6e6f 6465 3339 2220 636c 6173 733d 226e node39\" class=\"n\n+00013dd0: 6f64 6522 3e0a 3c74 6974 6c65 3e6d 6f64 ode\">.<title>mod\n+00013de0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00013df0: 636f 7272 656c 6174 696f 6e66 756e 6374 correlationfunct\n+00013e00: 696f 6e73 3c2f 7469 746c 653e 0a3c 6720 ions...\n+00013ee0: 3c74 6578 7420 7465 7874 2d61 6e63 686f correla\n+00013f40: 7469 6f6e 6675 6e63 7469 6f6e 733c 2f74 tionfunctions...<\n+00013f60: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...modu\n+00013fe0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+00013ff0: 6d78 616e 6126 2334 353b 2667 743b 6d6f mxana->mo\n+00014000: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00014010: 5f63 6f72 7265 6c61 7469 6f6e 6675 6e63 _correlationfunc\n+00014020: 7469 6f6e 733c 2f74 6974 6c65 3e0a 3c70 tions...\n+00014180: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_src_gro\n+00014200: 6d61 6373 5f67 6d78 616e 6126 2334 353b macs_gmxana-\n+00014210: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00014220: 726f 6d61 6373 5f6c 6973 7465 645f 666f romacs_listed_fo\n+00014230: 7263 6573 3c2f 7469 746c 653e 0a3c 7061 rces..\n+00014400: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....modu\n+00014480: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+00014490: 6d78 616e 6126 2334 353b 2667 743b 6d6f mxana->mo\n+000144a0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000144b0: 5f61 7070 6c69 6564 5f66 6f72 6365 735f _applied_forces_\n+000144c0: 6177 683c 2f74 6974 6c65 3e0a 3c70 6174 awh...\n+000145c0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ..\n+00014610: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+00014620: 7263 5f67 726f 6d61 6373 5f74 7261 6a65 rc_gromacs_traje\n+00014630: 6374 6f72 7961 6e61 6c79 7369 733c 2f74 ctoryanalysis</t\n+00014640: 6974 6c65 3e0a 3c67 2069 643d 2261 5f6e itle>.<g id=\"a_n\n+00014650: 6f64 6532 3322 3e3c 6120 786c 696e 6b3a ode23\"><a xlink:\n+00014660: 6872 6566 3d22 6772 6f75 705f 5f6d 6f64 href=\"group__mod\n+00014670: 756c 655f 5f74 7261 6a65 6374 6f72 7961 ule__trajectorya\n+00014680: 6e61 6c79 7369 732e 7868 746d 6c22 2074 nalysis.xhtml\" t\n+00014690: 6172 6765 743d 225f 746f 7022 2078 6c69 arget=\"_top\" xli\n+000146a0: 6e6b 3a74 6974 6c65 3d22 7472 616a 6563 nk:title=\"trajec\n+000146b0: 746f 7279 616e 616c 7973 6973 223e 0a3c toryanalysis\">.<\n+000146c0: 656c 6c69 7073 6520 6669 6c6c 3d22 2366 ellipse fill=\"#f\n+000146d0: 6663 6363 6322 2073 7472 6f6b 653d 2262 fcccc\" stroke=\"b\n+000146e0: 6c61 636b 2220 6378 3d22 3133 3036 2220 lack\" cx=\"1306\" \n+000146f0: 6379 3d22 2d37 3833 2e38 3822 2072 783d cy=\"-783.88\" rx=\n+00014700: 2236 352e 3131 2220 7279 3d22 3133 2e33 \"65.11\" ry=\"13.3\n+00014710: 3722 2f3e 0a3c 7465 7874 2074 6578 742d 7\"/>.<text text-\n+00014720: 616e 6368 6f72 3d22 6d69 6464 6c65 2220 anchor=\"middle\" \n+00014730: 783d 2231 3330 3622 2079 3d22 2d37 3831 x=\"1306\" y=\"-781\n+00014740: 2e33 3822 2066 6f6e 742d 6661 6d69 6c79 .38\" font-family\n+00014750: 3d22 4672 6565 5361 6e73 2220 666f 6e74 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635f 6772 6f6d 6163 735f 7261 e_src_gromacs_ra\n+00014850: 6e64 6f6d 3c2f 7469 746c 653e 0a3c 7061 ndom...\n+00014a00: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...modu\n+00014a80: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+00014a90: 7261 6a65 6374 6f72 7961 6e61 6c79 7369 rajectoryanalysi\n+00014aa0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+00014ab0: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n+00014ac0: 6d61 6e64 6c69 6e65 3c2f 7469 746c 653e mandline\n+00014ad0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..\n+00014bf0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....modu\n+00014c70: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+00014c80: 7261 6a65 6374 6f72 7961 6e61 6c79 7369 rajectoryanalysi\n+00014c90: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+00014ca0: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+00014cb0: 616e 613c 2f74 6974 6c65 3e0a 3c70 6174 ana...<\n+00014e10: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module\n+00014e90: 5f73 7263 5f67 726f 6d61 6373 5f74 7261 _src_gromacs_tra\n+00014ea0: 6a65 6374 6f72 7961 6e61 6c79 7369 7326 jectoryanalysis&\n+00014eb0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00014ec0: 7263 5f67 726f 6d61 6373 5f66 696c 6569 rc_gromacs_filei\n+00014ed0: 6f3c 2f74 6974 6c65 3e0a 3c70 6174 6820 o....\n+00015010: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..mod\n+00015090: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000150a0: 7472 616a 6563 746f 7279 616e 616c 7973 trajectoryanalys\n+000150b0: 6973 2623 3435 3b26 6774 3b6d 6f64 756c is->modul\n+000150c0: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n+000150d0: 7870 7265 7072 6f63 6573 733c 2f74 6974 xpreprocess</tit\n+000150e0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+000150f0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n+00015100: 6363 6332 3822 2073 7472 6f6b 652d 6461 ccc28\" stroke-da\n+00015110: 7368 6172 7261 793d 2235 2c32 2220 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3c67 tatistics -->.<g\n+000152f0: 2069 643d 2265 6467 6531 3330 2220 636c id=\"edge130\" cl\n+00015300: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+00015310: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+00015320: 6f6d 6163 735f 7472 616a 6563 746f 7279 omacs_trajectory\n+00015330: 616e 616c 7973 6973 2623 3435 3b26 6774 analysis->\n+00015340: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00015350: 6163 735f 7374 6174 6973 7469 6373 3c2f acs_statistics</\n+00015360: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00015370: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00015380: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n+00015390: 2d64 6173 6861 7272 6179 3d22 352c 3222 -dasharray=\"5,2\"\n+000153a0: 2064 3d22 4d31 3236 382e 3335 2c2d 3737 d=\"M1268.35,-77\n+000153b0: 322e 3832 4331 3232 362e 3636 2c2d 3736 2.82C1226.66,-76\n+000153c0: 312e 3720 3131 3539 2e37 372c 2d37 3433 1.7 1159.77,-743\n+000153d0: 2e38 3420 3131 3137 2e34 2c2d 3733 322e .84 1117.4,-732.\n+000153e0: 3532 222f 3e0a 3c70 6f6c 7967 6f6e 2066 52\"/>.<polygon f\n+000153f0: 696c 6c3d 2223 3238 3266 6363 2220 7374 ill=\"#282fcc\" st\n+00015400: 726f 6b65 3d22 2332 3832 6663 6322 2070 roke=\"#282fcc\" p\n+00015410: 6f69 6e74 733d 2231 3131 382e 3237 2c2d oints=\"1118.27,-\n+00015420: 3732 392e 3133 2031 3130 372e 372c 2d37 729.13 1107.7,-7\n+00015430: 3239 2e39 3420 3131 3136 2e34 362c 2d37 29.94 1116.46,-7\n+00015440: 3335 2e39 2031 3131 382e 3237 2c2d 3732 35.9 1118.27,-72\n+00015450: 392e 3133 222f 3e0a 3c2f 673e 0a3c 212d 9.13\"/>.</g>.<!-\n+00015460: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+00015470: 6d61 6373 5f61 6e61 6c79 7369 7364 6174 macs_analysisdat\n+00015480: 6120 2d2d 3e0a 3c67 2069 643d 226e 6f64 a -->.<g id=\"nod\n+00015490: 6534 3422 2063 6c61 7373 3d22 6e6f 6465 e44\" class=\"node\n+000154a0: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+000154b0: 5f73 7263 5f67 726f 6d61 6373 5f61 6e61 _src_gromacs_ana\n+000154c0: 6c79 7369 7364 6174 613c 2f74 6974 6c65 lysisdata</title\n+000154d0: 3e0a 3c67 2069 643d 2261 5f6e 6f64 6534 >.<g id=\"a_node4\n+000154e0: 3422 3e3c 6120 786c 696e 6b3a 6872 6566 4\"><a xlink:href\n+000154f0: 3d22 6772 6f75 705f 5f6d 6f64 756c 655f =\"group__module_\n+00015500: 5f61 6e61 6c79 7369 7364 6174 612e 7868 _analysisdata.xh\n+00015510: 746d 6c22 2074 6172 6765 743d 225f 746f tml\" target=\"_to\n+00015520: 7022 2078 6c69 6e6b 3a74 6974 6c65 3d22 p\" xlink:title=\"\n+00015530: 616e 616c 7973 6973 6461 7461 223e 0a3c analysisdata\">.<\n+00015540: 656c 6c69 7073 6520 6669 6c6c 3d22 2366 ellipse fill=\"#f\n+00015550: 6663 6363 6322 2073 7472 6f6b 653d 2262 fcccc\" stroke=\"b\n+00015560: 6c61 636b 2220 6378 3d22 3133 3231 2220 lack\" cx=\"1321\" \n+00015570: 6379 3d22 2d37 3231 2e30 3122 2072 783d cy=\"-721.01\" rx=\n+00015580: 2235 302e 3431 2220 7279 3d22 3133 2e33 \"50.41\" ry=\"13.3\n+00015590: 3722 2f3e 0a3c 7465 7874 2074 6578 742d 7\"/>.<text text-\n+000155a0: 616e 6368 6f72 3d22 6d69 6464 6c65 2220 anchor=\"middle\" \n+000155b0: 783d 2231 3332 3122 2079 3d22 2d37 3138 x=\"1321\" y=\"-718\n+000155c0: 2e35 3122 2066 6f6e 742d 6661 6d69 6c79 .51\" font-family\n+000155d0: 3d22 4672 6565 5361 6e73 2220 666f 6e74 =\"FreeSans\" font\n+000155e0: 2d73 697a 653d 2231 302e 3030 223e 616e -size=\"10.00\">an\n+000155f0: 616c 7973 6973 6461 7461 3c2f 7465 7874 alysisdata</text\n+00015600: 3e0a 3c2f 613e 0a3c 2f67 3e0a 3c2f 673e >.</a>.</g>.</g>\n+00015610: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n+00015620: 5f67 726f 6d61 6373 5f74 7261 6a65 6374 _gromacs_traject\n+00015630: 6f72 7961 6e61 6c79 7369 7326 2334 353b oryanalysis-\n+00015640: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00015650: 726f 6d61 6373 5f61 6e61 6c79 7369 7364 romacs_analysisd\n+00015660: 6174 6120 2d2d 3e0a 3c67 2069 643d 2265 ata -->.<g id=\"e\n+00015670: 6467 6531 3237 2220 636c 6173 733d 2265 dge127\" class=\"e\n+00015680: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+00015690: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000156a0: 7472 616a 6563 746f 7279 616e 616c 7973 trajectoryanalys\n+000156b0: 6973 2623 3435 3b26 6774 3b6d 6f64 756c is->modul\n+000156c0: 655f 7372 635f 6772 6f6d 6163 735f 616e e_src_gromacs_an\n+000156d0: 616c 7973 6973 6461 7461 3c2f 7469 746c alysisdata</titl\n+000156e0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+000156f0: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n+00015700: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n+00015710: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+00015720: 4d31 3330 392e 3131 2c2d 3737 302e 3236 M1309.11,-770.26\n+00015730: 4331 3331 302e 3934 2c2d 3736 322e 3834 C1310.94,-762.84\n+00015740: 2031 3331 332e 3331 2c2d 3735 332e 3232 1313.31,-753.22\n+00015750: 2031 3331 352e 3435 2c2d 3734 342e 3533 1315.45,-744.53\n+00015760: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n+00015770: 6c3d 2223 3238 3266 6363 2220 7374 726f l=\"#282fcc\" stro\n+00015780: 6b65 3d22 2332 3832 6663 6322 2070 6f69 ke=\"#282fcc\" poi\n+00015790: 6e74 733d 2231 3331 382e 392c 2d37 3435 nts=\"1318.9,-745\n+000157a0: 2e31 3520 3133 3137 2e39 2c2d 3733 342e .15 1317.9,-734.\n+000157b0: 3620 3133 3132 2e31 2c2d 3734 332e 3437 6 1312.1,-743.47\n+000157c0: 2031 3331 382e 392c 2d37 3435 2e31 3522 1318.9,-745.15\"\n+000157d0: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n+000157e0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000157f0: 636f 6f72 6469 6e61 7465 696f 202d 2d3e coordinateio -->\n+00015800: 0a3c 6720 6964 3d22 6e6f 6465 3435 2220 .<g id=\"node45\" \n+00015810: 636c 6173 733d 226e 6f64 6522 3e0a 3c74 class=\"node\">.<t\n+00015820: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+00015830: 6772 6f6d 6163 735f 636f 6f72 6469 6e61 gromacs_coordina\n+00015840: 7465 696f 3c2f 7469 746c 653e 0a3c 6720 teio...\n+00015910: 3c74 6578 7420 7465 7874 2d61 6e63 686f coordin\n+00015970: 6174 6569 6f3c 2f74 6578 743e 0a3c 2f61 ateio......module_\n+00015db0: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n+00015dc0: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n+00015dd0: 5f73 7263 5f67 726f 6d61 6373 5f73 7761 _src_gromacs_swa\n+00015de0: 703c 2f74 6974 6c65 3e0a 3c70 6174 6820 p....\n+00015f20: 0a3c 6720 6964 3d22 6564 6765 3133 3822 ..<\n+00015f40: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00015f50: 5f67 726f 6d61 6373 5f6d 6472 756e 2623 _gromacs_mdrun&#\n+00015f60: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00015f70: 635f 6772 6f6d 6163 735f 676d 786c 6962 c_gromacs_gmxlib\n+00015f80: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .....<\n+000160d0: 6720 6964 3d22 6564 6765 3135 3122 2063 g id=\"edge151\" c\n+000160e0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00016100: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n+00016110: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00016120: 6772 6f6d 6163 735f 6e62 6e78 6d3c 2f74 gromacs_nbnxm..<\n+00016210: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+00016220: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+00016230: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+00016240: 3130 3431 2e35 332c 2d39 342e 3738 2031 1041.53,-94.78 1\n+00016250: 3033 312e 3132 2c2d 3936 2e37 3220 3130 031.12,-96.72 10\n+00016260: 3430 2e34 372c 2d31 3031 2e37 2031 3034 40.47,-101.7 104\n+00016270: 312e 3533 2c2d 3934 2e37 3822 2f3e 0a3c 1.53,-94.78\"/>.<\n+00016280: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mod\n+000162f0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00016300: 6d64 7275 6e26 2334 353b 2667 743b 6d6f mdrun->mo\n+00016310: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00016320: 5f72 616e 646f 6d3c 2f74 6974 6c65 3e0a _random.\n+00016330: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....mod\n+000164c0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000164d0: 6d64 7275 6e26 2334 353b 2667 743b 6d6f mdrun->mo\n+000164e0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000164f0: 5f6d 6472 756e 7574 696c 6974 793c 2f74 _mdrunutility</t\n+00016500: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00016510: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00016520: 2332 3832 6663 6322 2064 3d22 4d31 3234 #282fcc\" d=\"M124\n+00016530: 322e 3339 2c2d 3533 362e 3838 4331 3137 2.39,-536.88C117\n+00016540: 302e 3839 2c2d 3534 342e 3620 3938 342e 0.89,-544.6 984.\n+00016550: 3137 2c2d 3536 332e 3837 2038 3238 2c2d 17,-563.87 828,-\n+00016560: 3538 312e 3833 2038 3039 2e37 322c 2d35 581.83 809.72,-5\n+00016570: 3833 2e39 3320 3738 392e 362c 2d35 3836 83.93 789.6,-586\n+00016580: 2e33 3820 3737 312e 3535 2c2d 3538 382e .38 771.55,-588.\n+00016590: 3535 222f 3e0a 3c70 6f6c 7967 6f6e 2066 55\"/>.<polygon f\n+000165a0: 696c 6c3d 2223 3238 3266 6363 2220 7374 ill=\"#282fcc\" st\n+000165b0: 726f 6b65 3d22 2332 3832 6663 6322 2070 roke=\"#282fcc\" p\n+000165c0: 6f69 6e74 733d 2237 3731 2c2d 3538 352e oints=\"771,-585.\n+000165d0: 3039 2037 3631 2e34 382c 2d35 3839 2e37 09 761.48,-589.7\n+000165e0: 3520 3737 312e 3833 2c2d 3539 322e 3034 5 771.83,-592.04\n+000165f0: 2037 3731 2c2d 3538 352e 3039 222f 3e0a 771,-585.09\"/>.\n+00016600: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+00016610: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n+00016620: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n+00016630: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00016640: 7479 7065 7320 2d2d 3e0a 3c67 2069 643d types -->.<g id=\n+00016650: 2265 6467 6531 3335 2220 636c 6173 733d \"edge135\" class=\n+00016660: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+00016670: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00016680: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n+00016690: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000166a0: 6373 5f6d 6474 7970 6573 3c2f 7469 746c cs_mdtypes</titl\n+000166b0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+000166c0: 6f6e 6522 2073 7472 6f6b 653d 2272 6564 one\" stroke=\"red\n+000166d0: 2220 643d 224d 3132 3739 2e37 332c 2d35 \" d=\"M1279.73,-5\n+000166e0: 3435 2e34 3543 3132 3935 2e34 312c 2d35 45.45C1295.41,-5\n+000166f0: 3639 2e37 3420 3133 3332 2e33 322c 2d36 69.74 1332.32,-6\n+00016700: 3236 2e31 3220 3133 3636 2c2d 3637 312e 26.12 1366,-671.\n+00016710: 3537 2031 3337 382e 3233 2c2d 3638 382e 57 1378.23,-688.\n+00016720: 3038 2031 3338 382e 3137 2c2d 3638 382e 08 1388.17,-688.\n+00016730: 3139 2031 3339 352c 2d37 3037 2e35 3720 19 1395,-707.57 \n+00016740: 3134 3038 2e32 372c 2d37 3435 2e31 3820 1408.27,-745.18 \n+00016750: 3134 3131 2e36 372c 2d37 3631 2e30 3820 1411.67,-761.08 \n+00016760: 3133 3935 2c2d 3739 372e 3331 2031 3338 1395,-797.31 138\n+00016770: 342e 3733 2c2d 3831 392e 3635 2031 3336 4.73,-819.65 136\n+00016780: 392e 3938 2c2d 3831 352e 3533 2031 3335 9.98,-815.53 135\n+00016790: 332c 2d38 3333 2e33 3120 3133 3138 2e30 3,-833.31 1318.0\n+000167a0: 372c 2d38 3639 2e38 3920 3133 3237 2e37 7,-869.89 1327.7\n+000167b0: 352c 2d38 3939 2e34 3620 3132 3833 2c2d 5,-899.46 1283,-\n+000167c0: 3932 332e 3035 2031 3231 382e 3332 2c2d 923.05 1218.32,-\n+000167d0: 3935 372e 3135 2037 3130 2e31 352c 2d39 957.15 710.15,-9\n+000167e0: 3638 2e31 3520 3535 302e 312c 2d39 3730 68.15 550.1,-970\n+000167f0: 2e37 3922 2f3e 0a3c 706f 6c79 676f 6e20 .79\"/>.<polygon \n+00016800: 6669 6c6c 3d22 7265 6422 2073 7472 6f6b fill=\"red\" strok\n+00016810: 653d 2272 6564 2220 706f 696e 7473 3d22 e=\"red\" points=\"\n+00016820: 3535 302e 3031 2c2d 3936 372e 3239 2035 550.01,-967.29 5\n+00016830: 3430 2e30 372c 2d39 3730 2e39 3520 3535 40.07,-970.95 55\n+00016840: 302e 3132 2c2d 3937 342e 3239 2035 3530 0.12,-974.29 550\n+00016850: 2e30 312c 2d39 3637 2e32 3922 2f3e 0a3c .01,-967.29\"/>.<\n+00016860: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+00016870: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n+00016880: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n+00016890: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n+000168a0: 7061 7420 2d2d 3e0a 3c67 2069 643d 2265 pat -->.<g id=\"e\n+000168b0: 6467 6531 3433 2220 636c 6173 733d 2265 dge143\" class=\"e\n+000168c0: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+000168d0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000168e0: 6d64 7275 6e26 2334 353b 2667 743b 6d6f mdrun->mo\n+000168f0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00016900: 5f63 6f6d 7061 743c 2f74 6974 6c65 3e0a _compat.\n+00016910: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ...\n+00016a80: 0a3c 6720 6964 3d22 6564 6765 3134 3422 ..<\n+00016aa0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00016ab0: 5f67 726f 6d61 6373 5f6d 6472 756e 2623 _gromacs_mdrun&#\n+00016ac0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00016ad0: 635f 6772 6f6d 6163 735f 6573 7365 6e74 c_gromacs_essent\n+00016ae0: 6961 6c64 796e 616d 6963 733c 2f74 6974 ialdynamics......m\n+00016ce0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00016cf0: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n+00016d00: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00016d10: 6373 5f6d 6f64 756c 6172 7369 6d75 6c61 cs_modularsimula\n+00016d20: 746f 723c 2f74 6974 6c65 3e0a 3c70 6174 tor....<\n+00016e30: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00016e40: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n+00016e50: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00016e60: 6772 6f6d 6163 735f 636f 6d6d 616e 646c gromacs_commandl\n+00016e70: 696e 6520 2d2d 3e0a 3c67 2069 643d 2265 ine -->..mod\n+00016ea0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00016eb0: 6d64 7275 6e26 2334 353b 2667 743b 6d6f mdrun->mo\n+00016ec0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00016ed0: 5f63 6f6d 6d61 6e64 6c69 6e65 3c2f 7469 _commandline</ti\n+00016ee0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+00016ef0: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+00016f00: 3238 3266 6363 2220 643d 224d 3132 3638 282fcc\" d=\"M1268\n+00016f10: 2e30 332c 2d35 3436 2e30 3643 3132 3538 .03,-546.06C1258\n+00016f20: 2e37 2c2d 3537 332e 3631 2031 3233 322e .7,-573.61 1232.\n+00016f30: 3636 2c2d 3633 392e 3037 2031 3138 372c 66,-639.07 1187,\n+00016f40: 2d36 3731 2e35 3720 3131 3833 2e34 392c -671.57 1183.49,\n+00016f50: 2d36 3734 2e30 3720 3130 3830 2e31 312c -674.07 1080.11,\n+00016f60: 2d36 3936 2e32 3720 3130 3136 2e36 362c -696.27 1016.66,\n+00016f70: 2d37 3039 2e37 3422 2f3e 0a3c 706f 6c79 -709.74\"/>.<poly\n+00016f80: 676f 6e20 6669 6c6c 3d22 2332 3832 6663 gon fill=\"#282fc\n+00016f90: 6322 2073 7472 6f6b 653d 2223 3238 3266 c\" stroke=\"#282f\n+00016fa0: 6363 2220 706f 696e 7473 3d22 3130 3135 cc\" points=\"1015\n+00016fb0: 2e39 2c2d 3730 362e 3332 2031 3030 362e .9,-706.32 1006.\n+00016fc0: 3834 2c2d 3731 312e 3832 2031 3031 372e 84,-711.82 1017.\n+00016fd0: 3335 2c2d 3731 332e 3137 2031 3031 352e 35,-713.17 1015.\n+00016fe0: 392c 2d37 3036 2e33 3222 2f3e 0a3c 2f67 9,-706.32\"/>.</g\n+00016ff0: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n+00017000: 635f 6772 6f6d 6163 735f 6d64 7275 6e26 c_gromacs_mdrun&\n+00017010: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00017020: 7263 5f67 726f 6d61 6373 5f6d 646c 6962 rc_gromacs_mdlib\n+00017030: 202d 2d3e 0a3c 6720 6964 3d22 6564 6765 -->.<g id=\"edge\n+00017040: 3133 3322 2063 6c61 7373 3d22 6564 6765 133\" class=\"edge\n+00017050: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+00017060: 5f73 7263 5f67 726f 6d61 6373 5f6d 6472 _src_gromacs_mdr\n+00017070: 756e 2623 3435 3b26 6774 3b6d 6f64 756c un->modul\n+00017080: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00017090: 6c69 623c 2f74 6974 6c65 3e0a 3c70 6174 lib......modul\n+000172c0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+000172d0: 7275 6e26 2334 353b 2667 743b 6d6f 6475 run->modu\n+000172e0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f74 le_src_gromacs_t\n+000172f0: 6173 6b61 7373 6967 6e6d 656e 743c 2f74 askassignment</t\n+00017300: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00017310: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00017320: 7265 6422 2064 3d22 4d31 3234 372e 3432 red\" d=\"M1247.42\n+00017330: 2c2d 3532 332e 3931 4331 3230 382e 3833 ,-523.91C1208.83\n+00017340: 2c2d 3531 322e 3036 2031 3133 372e 3335 ,-512.06 1137.35\n+00017350: 2c2d 3438 392e 3632 2031 3132 372c 2d34 ,-489.62 1127,-4\n+00017360: 3832 2e39 3620 3131 3133 2e32 382c 2d34 82.96 1113.28,-4\n+00017370: 3734 2e31 3320 3131 3135 2e35 362c 2d34 74.13 1115.56,-4\n+00017380: 3635 2e31 3520 3131 3032 2c2d 3435 362e 65.15 1102,-456.\n+00017390: 3039 2031 3037 372e 3334 2c2d 3433 392e 09 1077.34,-439.\n+000173a0: 3631 2031 3034 362e 3332 2c2d 3432 372e 61 1046.32,-427.\n+000173b0: 3738 2031 3032 302e 3737 2c2d 3431 392e 78 1020.77,-419.\n+000173c0: 3934 222f 3e0a 3c70 6f6c 7967 6f6e 2066 94\"/>.<polygon f\n+000173d0: 696c 6c3d 2272 6564 2220 7374 726f 6b65 ill=\"red\" stroke\n+000173e0: 3d22 7265 6422 2070 6f69 6e74 733d 2231 =\"red\" points=\"1\n+000173f0: 3032 312e 3439 2c2d 3431 362e 3520 3130 021.49,-416.5 10\n+00017400: 3130 2e39 312c 2d34 3137 2e30 3220 3130 10.91,-417.02 10\n+00017410: 3139 2e35 2c2d 3432 332e 3231 2031 3032 19.5,-423.21 102\n+00017420: 312e 3439 2c2d 3431 362e 3522 2f3e 0a3c 1.49,-416.5\"/>.<\n+00017430: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+00017440: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n+00017450: 6e26 2334 353b 2667 743b 6d6f 6475 6c65 n->module\n+00017460: 5f73 7263 5f67 726f 6d61 6373 5f68 6172 _src_gromacs_har\n+00017470: 6477 6172 6520 2d2d 3e0a 3c67 2069 643d dware -->.<g id=\n+00017480: 2265 6467 6531 3439 2220 636c 6173 733d \"edge149\" class=\n+00017490: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+000174a0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000174b0: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n+000174c0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000174d0: 6373 5f68 6172 6477 6172 653c 2f74 6974 cs_hardware</tit\n+000174e0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+000174f0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n+00017500: 6662 6662 6622 2064 3d22 4d31 3330 302e fbfbf\" d=\"M1300.\n+00017510: 3934 2c2d 3532 372e 3243 3133 3139 2e39 94,-527.2C1319.9\n+00017520: 362c 2d35 3234 2e35 3620 3133 3435 2e34 6,-524.56 1345.4\n+00017530: 322c 2d35 3231 2e32 3220 3133 3638 2c2d 2,-521.22 1368,-\n+00017540: 3531 382e 3936 2031 3432 342e 332c 2d35 518.96 1424.3,-5\n+00017550: 3133 2e33 3220 3138 3332 2e33 392c 2d35 13.32 1832.39,-5\n+00017560: 3139 2e30 3220 3138 3736 2c2d 3438 322e 19.02 1876,-482.\n+00017570: 3936 2031 3930 322e 3639 2c2d 3436 302e 96 1902.69,-460.\n+00017580: 3839 2031 3839 362c 2d34 3432 2e32 3820 89 1896,-442.28 \n+00017590: 3138 3936 2c2d 3430 372e 3636 2031 3839 1896,-407.66 189\n+000175a0: 362c 2d34 3037 2e36 3620 3138 3936 2c2d 6,-407.66 1896,-\n+000175b0: 3430 372e 3636 2031 3839 362c 2d31 3534 407.66 1896,-154\n+000175c0: 2e31 3820 3138 3936 2c2d 3130 352e 3839 .18 1896,-105.89\n+000175d0: 2031 3834 382e 3831 2c2d 3637 2e31 3620 1848.81,-67.16 \n+000175e0: 3138 3137 2e31 2c2d 3436 2e35 3922 2f3e 1817.1,-46.59\"/>\n+000175f0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n+00017600: 2362 6662 6662 6622 2073 7472 6f6b 653d #bfbfbf\" stroke=\n+00017610: 2223 6266 6266 6266 2220 706f 696e 7473 \"#bfbfbf\" points\n+00017620: 3d22 3138 3138 2e39 362c 2d34 332e 3633 =\"1818.96,-43.63\n+00017630: 2031 3830 382e 3633 2c2d 3431 2e32 3820 1808.63,-41.28 \n+00017640: 3138 3135 2e32 342c 2d34 392e 3536 2031 1815.24,-49.56 1\n+00017650: 3831 382e 3936 2c2d 3433 2e36 3322 2f3e 818.96,-43.63\"/>\n+00017660: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+00017670: 655f 7372 635f 6772 6f6d 6163 735f 7265 e_src_gromacs_re\n+00017680: 7374 7261 696e 7420 2d2d 3e0a 3c67 2069 straint -->.<g i\n+00017690: 643d 226e 6f64 6532 3522 2063 6c61 7373 d=\"node25\" class\n+000176a0: 3d22 6e6f 6465 223e 0a3c 7469 746c 653e =\"node\">.<title>\n+000176b0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000176c0: 6373 5f72 6573 7472 6169 6e74 3c2f 7469 cs_restraint</ti\n+000176d0: 746c 653e 0a3c 6720 6964 3d22 615f 6e6f tle>.<g id=\"a_no\n+000176e0: 6465 3235 223e 3c61 2078 6c69 6e6b 3a68 de25\"><a xlink:h\n+000176f0: 7265 663d 2267 726f 7570 5f5f 6d6f 6475 ref=\"group__modu\n+00017700: 6c65 5f5f 7265 7374 7261 696e 742e 7868 le__restraint.xh\n+00017710: 746d 6c22 2074 6172 6765 743d 225f 746f tml\" target=\"_to\n+00017720: 7022 2078 6c69 6e6b 3a74 6974 6c65 3d22 p\" xlink:title=\"\n+00017730: 7265 7374 7261 696e 7422 3e0a 3c65 6c6c restraint\">.<ell\n+00017740: 6970 7365 2066 696c 6c3d 226e 6f6e 6522 ipse fill=\"none\"\n+00017750: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n+00017760: 6378 3d22 3337 3422 2063 793d 222d 3436 cx=\"374\" cy=\"-46\n+00017770: 392e 3533 2220 7278 3d22 3336 2e35 3422 9.53\" rx=\"36.54\"\n+00017780: 2072 793d 2231 332e 3337 222f 3e0a 3c74 ry=\"13.37\"/>.<t\n+00017790: 6578 7420 7465 7874 2d61 6e63 686f 723d ext text-anchor=\n+000177a0: 226d 6964 646c 6522 2078 3d22 3337 3422 \"middle\" x=\"374\"\n+000177b0: 2079 3d22 2d34 3637 2e30 3322 2066 6f6e y=\"-467.03\" fon\n+000177c0: 742d 6661 6d69 6c79 3d22 4672 6565 5361 t-family=\"FreeSa\n+000177d0: 6e73 2220 666f 6e74 2d73 697a 653d 2231 ns\" font-size=\"1\n+000177e0: 302e 3030 223e 7265 7374 7261 696e 743c 0.00\">restraint<\n+000177f0: 2f74 6578 743e 0a3c 2f61 3e0a 3c2f 673e /text>.</a>.</g>\n+00017800: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+00017810: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00017820: 7275 6e26 2334 353b 2667 743b 6d6f 6475 run->modu\n+00017830: 6c65 5f73 7263 5f67 726f 6d61 6373 5f72 le_src_gromacs_r\n+00017840: 6573 7472 6169 6e74 202d 2d3e 0a3c 6720 estraint -->.<g \n+00017850: 6964 3d22 6564 6765 3135 3322 2063 6c61 id=\"edge153\" cla\n+00017860: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n+00017870: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n+00017880: 6d61 6373 5f6d 6472 756e 2623 3435 3b26 macs_mdrun-&\n+00017890: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+000178a0: 6f6d 6163 735f 7265 7374 7261 696e 743c omacs_restraint<\n+000178b0: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+000178c0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+000178d0: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+000178e0: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+000178f0: 2220 643d 224d 3132 3431 2e36 312c 2d35 \" d=\"M1241.61,-5\n+00017900: 3239 2e33 3443 3131 3038 2e39 332c 2d35 29.34C1108.93,-5\n+00017910: 3230 2e33 3420 3538 302e 3032 2c2d 3438 20.34 580.02,-48\n+00017920: 342e 3439 2034 3230 2e30 362c 2d34 3733 4.49 420.06,-473\n+00017930: 2e36 3522 2f3e 0a3c 706f 6c79 676f 6e20 .65\"/>.<polygon \n+00017940: 6669 6c6c 3d22 2332 3832 6663 6322 2073 fill=\"#282fcc\" s\n+00017950: 7472 6f6b 653d 2223 3238 3266 6363 2220 troke=\"#282fcc\" \n+00017960: 706f 696e 7473 3d22 3431 392e 3834 2c2d points=\"419.84,-\n+00017970: 3437 302e 3132 2034 3039 2e36 332c 2d34 470.12 409.63,-4\n+00017980: 3732 2e39 3420 3431 392e 3337 2c2d 3437 72.94 419.37,-47\n+00017990: 372e 3131 2034 3139 2e38 342c 2d34 3730 7.11 419.84,-470\n+000179a0: 2e31 3222 2f3e 0a3c 2f67 3e0a 3c21 2d2d .12\"/>.</g>.<!--\n+000179b0: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+000179c0: 6163 735f 6d64 7275 6e26 2334 353b 2667 acs_mdrun-&g\n+000179d0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+000179e0: 6d61 6373 5f6f 7074 696f 6e73 202d 2d3e macs_options -->\n+000179f0: 0a3c 6720 6964 3d22 6564 6765 3135 3722 .<g id=\"edge157\"\n+00017a00: 2063 6c61 7373 3d22 6564 6765 223e 0a3c class=\"edge\">.<\n+00017a10: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00017a20: 5f67 726f 6d61 6373 5f6d 6472 756e 2623 _gromacs_mdrun&#\n 00017a30: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00017a40: 635f 6772 6f6d 6163 735f 7472 616a 6563 c_gromacs_trajec\n-00017a50: 746f 7279 202d 2d3e 0a3c 6720 6964 3d22 tory -->.<g id=\"\n-00017a60: 6564 6765 3136 3222 2063 6c61 7373 3d22 edge162\" class=\"\n-00017a70: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n-00017a80: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00017a90: 5f6d 646c 6962 2623 3435 3b26 6774 3b6d _mdlib->m\n-00017aa0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00017ab0: 735f 7472 616a 6563 746f 7279 3c2f 7469 s_trajectory</ti\n-00017ac0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-00017ad0: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-00017ae0: 6266 6266 6266 2220 643d 224d 3131 3232 bfbfbf\" d=\"M1122\n-00017af0: 2e33 342c 2d32 3739 2e33 3643 3130 3334 .34,-279.36C1034\n-00017b00: 2e34 342c 2d32 3737 2e32 3920 3735 382e .44,-277.29 758.\n-00017b10: 3033 2c2d 3236 382e 3039 2035 3332 2e35 03,-268.09 532.5\n-00017b20: 362c 2d32 3331 2e34 3820 3532 392e 3239 6,-231.48 529.29\n-00017b30: 2c2d 3233 302e 3935 2035 3235 2e39 332c ,-230.95 525.93,\n-00017b40: 2d32 3330 2e33 3120 3532 322e 3536 2c2d -230.31 522.56,-\n-00017b50: 3232 392e 3631 222f 3e0a 3c70 6f6c 7967 229.61\"/>.<polyg\n-00017b60: 6f6e 2066 696c 6c3d 2223 6266 6266 6266 on fill=\"#bfbfbf\n-00017b70: 2220 7374 726f 6b65 3d22 2362 6662 6662 \" stroke=\"#bfbfb\n-00017b80: 6622 2070 6f69 6e74 733d 2235 3233 2e30 f\" points=\"523.0\n-00017b90: 362c 2d32 3236 2e31 3420 3531 322e 3533 6,-226.14 512.53\n-00017ba0: 2c2d 3232 372e 3336 2035 3231 2e35 322c ,-227.36 521.52,\n-00017bb0: 2d32 3332 2e39 3720 3532 332e 3036 2c2d -232.97 523.06,-\n-00017bc0: 3232 362e 3134 222f 3e0a 3c2f 673e 0a3c 226.14\"/>.</g>.<\n-00017bd0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00017be0: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n-00017bf0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00017c00: 6772 6f6d 6163 735f 6d64 7479 7065 7320 gromacs_mdtypes \n-00017c10: 2d2d 3e0a 3c67 2069 643d 2265 6467 6531 -->.<g id=\"edge1\n-00017c20: 3531 2220 636c 6173 733d 2265 6467 6522 51\" class=\"edge\"\n-00017c30: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n-00017c40: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n-00017c50: 6226 2334 353b 2667 743b 6d6f 6475 6c65 b->module\n-00017c60: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n-00017c70: 7970 6573 3c2f 7469 746c 653e 0a3c 7061 ypes...\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 646c 6962 2623 3435 3b26 6774 3b6d _mdlib->m\n-00017ef0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00017f00: 735f 6d64 7370 616e 3c2f 7469 746c 653e s_mdspan\n-00017f10: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......module_src_gr\n-000180b0: 6f6d 6163 735f 6d64 6c69 6226 2334 353b omacs_mdlib-\n-000180c0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-000180d0: 726f 6d61 6373 5f74 6162 6c65 733c 2f74 romacs_tables....\n-00018220: 0a3c 6720 6964 3d22 6564 6765 3136 3822 ..<\n-00018240: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00018250: 5f67 726f 6d61 6373 5f6d 646c 6962 2623 _gromacs_mdlib&#\n-00018260: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00018270: 635f 6772 6f6d 6163 735f 636f 6d6d 616e c_gromacs_comman\n-00018280: 646c 696e 653c 2f74 6974 6c65 3e0a 3c70 dline......mod\n-00018600: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00018610: 6d64 6c69 6226 2334 353b 2667 743b 6d6f mdlib->mo\n-00018620: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00018630: 5f65 7373 656e 7469 616c 6479 6e61 6d69 _essentialdynami\n-00018640: 6373 3c2f 7469 746c 653e 0a3c 7061 7468 cs....<\n-00018740: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00018750: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n-00018760: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00018770: 6772 6f6d 6163 735f 6e62 6e78 6d20 2d2d gromacs_nbnxm --\n-00018780: 3e0a 3c67 2069 643d 2265 6467 6531 3630 >..\n-000187a0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n-000187b0: 635f 6772 6f6d 6163 735f 6d64 6c69 6226 c_gromacs_mdlib&\n-000187c0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-000187d0: 7263 5f67 726f 6d61 6373 5f6e 626e 786d rc_gromacs_nbnxm\n-000187e0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..<\n-00018880: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n-00018890: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n-000188a0: 706f 696e 7473 3d22 3230 3035 2e35 342c points=\"2005.54,\n-000188b0: 2d33 3933 2e36 3820 3230 3136 2e30 352c -393.68 2016.05,\n-000188c0: 2d33 3935 2e30 3220 3230 3038 2e36 382c -395.02 2008.68,\n-000188d0: 2d33 3837 2e34 3220 3230 3035 2e35 342c -387.42 2005.54,\n-000188e0: 2d33 3933 2e36 3822 2f3e 0a3c 2f67 3e0a -393.68\"/>..\n-000188f0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..module_\n-00018960: 7372 635f 6772 6f6d 6163 735f 6d64 6c69 src_gromacs_mdli\n-00018970: 6226 2334 353b 2667 743b 6d6f 6475 6c65 b->module\n-00018980: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n-00018990: 6c69 623c 2f74 6974 6c65 3e0a 3c70 6174 lib....<\n-00018ab0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-00018ac0: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n-00018ad0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00018ae0: 6772 6f6d 6163 735f 6170 706c 6965 645f gromacs_applied_\n-00018af0: 666f 7263 6573 5f61 7768 202d 2d3e 0a3c forces_awh -->.<\n-00018b00: 6720 6964 3d22 6564 6765 3135 3422 2063 g id=\"edge154\" c\n-00018b10: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00018b30: 726f 6d61 6373 5f6d 646c 6962 2623 3435 romacs_mdlib-\n-00018b40: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00018b50: 6772 6f6d 6163 735f 6170 706c 6965 645f gromacs_applied_\n-00018b60: 666f 7263 6573 5f61 7768 3c2f 7469 746c forces_awh......module_src_grom\n-00018d60: 6163 735f 6d64 6c69 6226 2334 353b 2667 acs_mdlib-&g\n-00018d70: 743b 6d6f 6475 6c65 5f73 7263 5f74 6573 t;module_src_tes\n-00018d80: 7475 7469 6c73 3c2f 7469 746c 653e 0a3c tutils.<\n-00018d90: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-00018da0: 2073 7472 6f6b 653d 2272 6564 2220 643d stroke=\"red\" 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6f64 756c ne->modul\n-0001ce60: 655f 7372 635f 6772 6f6d 6163 735f 6669 e_src_gromacs_fi\n-0001ce70: 6c65 696f 202d 2d3e 0a3c 6720 6964 3d22 leio -->..mo\n-0001cea0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001ceb0: 5f63 6f6d 6d61 6e64 6c69 6e65 2623 3435 _commandline-\n-0001cec0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-0001ced0: 6772 6f6d 6163 735f 6669 6c65 696f 3c2f gromacs_fileio</\n-0001cee0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n-0001cef0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n-0001cf00: 2223 6266 6266 6266 2220 643d 224d 3835 \"#bfbfbf\" d=\"M85\n-0001cf10: 382c 2d31 3035 2e35 3543 3834 392e 3635 8,-105.55C849.65\n-0001cf20: 2c2d 3131 352e 3239 2038 3337 2e37 342c ,-115.29 837.74,\n-0001cf30: 2d31 3239 2e32 3920 3832 372e 3536 2c2d -129.29 827.56,-\n-0001cf40: 3134 312e 3734 2037 3539 2e39 332c 2d32 141.74 759.93,-2\n-0001cf50: 3234 2e34 3320 3731 332e 3631 2c2d 3232 24.43 713.61,-22\n-0001cf60: 392e 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2e36 53,-720.08 934.6\n-0001d050: 392c 2d37 3136 2e31 3420 3933 342e 3338 9,-716.14 934.38\n-0001d060: 2c2d 3732 332e 3133 222f 3e0a 3c2f 673e ,-723.13\"/>.</g>\n-0001d070: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n-0001d080: 5f67 726f 6d61 6373 5f63 6f6d 6d61 6e64 _gromacs_command\n-0001d090: 6c69 6e65 2623 3435 3b26 6774 3b6d 6f64 line->mod\n-0001d0a0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001d0b0: 6f6e 6c69 6e65 6865 6c70 202d 2d3e 0a3c onlinehelp -->.<\n-0001d0c0: 6720 6964 3d22 6564 6765 3230 3122 2063 g id=\"edge201\" c\n-0001d0d0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n-0001d0e0: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n-0001d0f0: 726f 6d61 6373 5f63 6f6d 6d61 6e64 6c69 romacs_commandli\n-0001d100: 6e65 2623 3435 3b26 6774 3b6d 6f64 756c ne->modul\n-0001d110: 655f 7372 635f 6772 6f6d 6163 735f 6f6e e_src_gromacs_on\n-0001d120: 6c69 6e65 6865 6c70 3c2f 7469 746c 653e linehelp\n-0001d130: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ....<\n-0001d200: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n-0001d210: 726f 6d61 6373 5f63 6f6d 6d61 6e64 6c69 romacs_commandli\n-0001d220: 6e65 2623 3435 3b26 6774 3b6d 6f64 756c ne->modul\n-0001d230: 655f 7372 635f 6772 6f6d 6163 735f 6f70 e_src_gromacs_op\n-0001d240: 7469 6f6e 7320 2d2d 3e0a 3c67 2069 643d tions -->..m\n-0001d270: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001d280: 735f 636f 6d6d 616e 646c 696e 6526 2334 s_commandline\n-0001d290: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0001d2a0: 5f67 726f 6d61 6373 5f6f 7074 696f 6e73 _gromacs_options\n-0001d2b0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......mod\n-0001d410: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001d420: 676d 7861 6e61 2623 3435 3b26 6774 3b6d gmxana->m\n-0001d430: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001d440: 735f 6669 6c65 696f 3c2f 7469 746c 653e s_fileio\n-0001d450: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ....\n-0001d590: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..mo\n-0001d600: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001d610: 5f67 6d78 616e 6126 2334 353b 2667 743b _gmxana->\n-0001d620: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001d630: 6373 5f73 7461 7469 7374 6963 733c 2f74 cs_statistics</t\n-0001d640: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-0001d650: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-0001d660: 2332 3832 6663 6322 2073 7472 6f6b 652d #282fcc\" stroke-\n-0001d670: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n-0001d680: 643d 224d 3637 392e 3037 2c2d 3130 3231 d=\"M679.07,-1021\n-0001d690: 2e37 3443 3637 302e 3733 2c2d 3939 352e .74C670.73,-995.\n-0001d6a0: 3933 2036 3535 2e38 342c 2d39 3336 2e31 93 655.84,-936.1\n-0001d6b0: 3920 3638 302e 3536 2c2d 3839 362e 3138 9 680.56,-896.18\n-0001d6c0: 2036 3939 2e33 372c 2d38 3635 2e37 3520 699.37,-865.75 \n-0001d6d0: 3733 332e 3735 2c2d 3839 302e 3631 2037 733.75,-890.61 7\n-0001d6e0: 3532 2e35 362c 2d38 3630 2e31 3820 3736 52.56,-860.18 76\n-0001d6f0: 362e 3235 2c2d 3833 382e 3034 2037 3431 6.25,-838.04 741\n-0001d700: 2e31 382c 2d38 3135 2e35 3120 3731 382e .18,-815.51 718.\n-0001d710: 3733 2c2d 3830 302e 3934 222f 3e0a 3c70 73,-800.94\"/>.<p\n-0001d720: 6f6c 7967 6f6e 2066 696c 6c3d 2223 3238 olygon fill=\"#28\n-0001d730: 3266 6363 2220 7374 726f 6b65 3d22 2332 2fcc\" stroke=\"#2\n-0001d740: 3832 6663 6322 2070 6f69 6e74 733d 2237 82fcc\" points=\"7\n-0001d750: 3230 2e33 372c 2d37 3937 2e38 3420 3731 20.37,-797.84 71\n-0001d760: 302e 3032 2c2d 3739 352e 3538 2037 3136 0.02,-795.58 716\n-0001d770: 2e37 2c2d 3830 332e 3820 3732 302e 3337 .7,-803.8 720.37\n-0001d780: 2c2d 3739 372e 3834 222f 3e0a 3c2f 673e ,-797.84\"/>.</g>\n-0001d790: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n-0001d7a0: 5f67 726f 6d61 6373 5f67 6d78 616e 6126 _gromacs_gmxana&\n-0001d7b0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0001d7c0: 7263 5f67 726f 6d61 6373 5f6c 6973 7465 rc_gromacs_liste\n-0001d7d0: 645f 666f 7263 6573 202d 2d3e 0a3c 6720 d_forces -->.<g \n-0001d7e0: 6964 3d22 6564 6765 3230 3722 2063 6c61 id=\"edge207\" cla\n-0001d7f0: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n-0001d800: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-0001d810: 6d61 6373 5f67 6d78 616e 6126 2334 353b macs_gmxana-\n-0001d820: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n-0001d830: 726f 6d61 6373 5f6c 6973 7465 645f 666f romacs_listed_fo\n-0001d840: 7263 6573 3c2f 7469 746c 653e 0a3c 7061 rces...\n-0001d9d0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...m\n-0001da40: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001da50: 735f 676d 7861 6e61 2623 3435 3b26 6774 s_gmxana->\n-0001da60: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0001da70: 6163 735f 7261 6e64 6f6d 3c2f 7469 746c acs_random</titl\n-0001da80: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-0001da90: 6f6e 6522 2073 7472 6f6b 653d 2262 6c61 one\" stroke=\"bla\n-0001daa0: 636b 2220 7374 726f 6b65 2d64 6173 6861 ck\" stroke-dasha\n-0001dab0: 7272 6179 3d22 352c 3222 2064 3d22 4d36 rray=\"5,2\" d=\"M6\n-0001dac0: 3438 2e31 352c 2d31 3033 342e 3036 4335 48.15,-1034.06C5\n-0001dad0: 3734 2e32 382c 2d31 3033 312e 3337 2034 74.28,-1031.37 4\n-0001dae0: 3130 2e35 362c 2d31 3031 332e 3738 2034 10.56,-1013.78 4\n-0001daf0: 3130 2e35 362c 2d39 3130 2e36 3220 3431 10.56,-910.62 41\n-0001db00: 302e 3536 2c2d 3931 302e 3632 2034 3130 0.56,-910.62 410\n-0001db10: 2e35 362c 2d39 3130 2e36 3220 3431 302e .56,-910.62 410.\n-0001db20: 3536 2c2d 3738 322e 3838 2034 3130 2e35 56,-782.88 410.5\n-0001db30: 362c 2d36 3336 2e36 3620 3430 382e 3333 6,-636.66 408.33\n-0001db40: 2c2d 3539 362e 3636 2034 3438 2e35 362c ,-596.66 448.56,\n-0001db50: 2d34 3536 2e30 3920 3437 332e 3731 2c2d -456.09 473.71,-\n-0001db60: 3336 382e 3231 2034 3830 2e31 2c2d 3334 368.21 480.1,-34\n-0001db70: 332e 3639 2035 3330 2e35 362c 2d32 3637 3.69 530.56,-267\n-0001db80: 2e34 3820 3533 372e 3632 2c2d 3235 362e .48 537.62,-256.\n-0001db90: 3832 2035 3437 2e31 332c 2d32 3436 2e33 82 547.13,-246.3\n-0001dba0: 3620 3535 352e 3637 2c2d 3233 372e 3922 6 555.67,-237.9\"\n-0001dbb0: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n-0001dbc0: 3d22 626c 6163 6b22 2073 7472 6f6b 653d =\"black\" stroke=\n-0001dbd0: 2262 6c61 636b 2220 706f 696e 7473 3d22 \"black\" points=\"\n-0001dbe0: 3535 382e 3334 2c2d 3234 302e 3139 2035 558.34,-240.19 5\n-0001dbf0: 3633 2e31 342c 2d32 3330 2e37 3520 3535 63.14,-230.75 55\n-0001dc00: 332e 352c 2d32 3335 2e31 3320 3535 382e 3.5,-235.13 558.\n-0001dc10: 3334 2c2d 3234 302e 3139 222f 3e0a 3c2f 34,-240.19\"/>.</\n-0001dc20: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n-0001dc30: 7263 5f67 726f 6d61 6373 5f67 6d78 616e rc_gromacs_gmxan\n-0001dc40: 6126 2334 353b 2667 743b 6d6f 6475 6c65 a->module\n-0001dc50: 5f73 7263 5f67 726f 6d61 6373 5f6d 646c _src_gromacs_mdl\n-0001dc60: 6962 202d 2d3e 0a3c 6720 6964 3d22 6564 ib -->.<g id=\"ed\n-0001dc70: 6765 3231 3222 2063 6c61 7373 3d22 6564 ge212\" class=\"ed\n-0001dc80: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n-0001dc90: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n-0001dca0: 6d78 616e 6126 2334 353b 2667 743b 6d6f mxana->mo\n-0001dcb0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001dcc0: 5f6d 646c 6962 3c2f 7469 746c 653e 0a3c _mdlib.<\n-0001dcd0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0001dce0: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n-0001dcf0: 2220 643d 224d 3636 362e 3933 2c2d 3130 \" d=\"M666.93,-10\n-0001dd00: 3233 2e31 3943 3634 302e 3138 2c2d 3130 23.19C640.18,-10\n-0001dd10: 3033 2e37 3320 3539 302e 3536 2c2d 3936 03.73 590.56,-96\n-0001dd20: 302e 3837 2035 3930 2e35 362c 2d39 3130 0.87 590.56,-910\n-0001dd30: 2e36 3220 3539 302e 3536 2c2d 3931 302e .62 590.56,-910.\n-0001dd40: 3632 2035 3930 2e35 362c 2d39 3130 2e36 62 590.56,-910.6\n-0001dd50: 3220 3539 302e 3536 2c2d 3834 352e 3735 2 590.56,-845.75\n-0001dd60: 2035 3930 2e35 362c 2d38 3130 2e36 3220 590.56,-810.62 \n-0001dd70: 3539 362e 3437 2c2d 3830 302e 3535 2036 596.47,-800.55 6\n-0001dd80: 3134 2e35 362c 2d37 3730 2e34 3420 3631 14.56,-770.44 61\n-0001dd90: 372e 372c 2d37 3635 2e32 3120 3931 362e 7.7,-765.21 916.\n-0001dda0: 3939 2c2d 3436 302e 3134 2039 3231 2e35 99,-460.14 921.5\n-0001ddb0: 362c 2d34 3536 2e30 3920 3934 312e 3235 6,-456.09 941.25\n-0001ddc0: 2c2d 3433 382e 3633 2039 3439 2e30 362c ,-438.63 949.06,\n-0001ddd0: 2d34 3337 2e37 3620 3936 382e 3536 2c2d -437.76 968.56,-\n-0001dde0: 3432 302e 3039 2031 3030 392e 3035 2c2d 420.09 1009.05,-\n-0001ddf0: 3338 332e 3431 2031 3030 382e 372c 2d33 383.41 1008.7,-3\n-0001de00: 3632 2e39 3220 3130 3532 2e35 362c 2d33 62.92 1052.56,-3\n-0001de10: 3330 2e33 3520 3130 3733 2e32 352c 2d33 30.35 1073.25,-3\n-0001de20: 3134 2e39 3920 3130 3939 2e35 362c 2d33 14.99 1099.56,-3\n-0001de30: 3032 2e33 2031 3131 392e 3731 2c2d 3239 02.3 1119.71,-29\n-0001de40: 332e 3736 222f 3e0a 3c70 6f6c 7967 6f6e 3.76\"/>..\n-0001dec0: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...modu\n-0001e340: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n-0001e350: 6d78 616e 6126 2334 353b 2667 743b 6d6f mxana->mo\n-0001e360: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001e370: 5f6d 6474 7970 6573 3c2f 7469 746c 653e _mdtypes\n-0001e380: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .....\n-0001e4f0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n-0001e500: 7263 5f67 726f 6d61 6373 5f67 6d78 616e rc_gromacs_gmxan\n-0001e510: 6126 2334 353b 2667 743b 6d6f 6475 6c65 a->module\n-0001e520: 5f73 7263 5f67 726f 6d61 6373 5f6d 6473 _src_gromacs_mds\n-0001e530: 7061 6e3c 2f74 6974 6c65 3e0a 3c70 6174 pan....\n-0001e750: 0a3c 6720 6964 3d22 6564 6765 3230 3322 ..<\n-0001e770: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-0001e780: 5f67 726f 6d61 6373 5f67 6d78 616e 6126 _gromacs_gmxana&\n-0001e790: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0001e7a0: 7263 5f67 726f 6d61 6373 5f63 6f6d 6d61 rc_gromacs_comma\n-0001e7b0: 6e64 6c69 6e65 3c2f 7469 746c 653e 0a3c ndline.<\n-0001e7c0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0001e7d0: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n-0001e7e0: 7374 726f 6b65 2d64 6173 6861 7272 6179 stroke-dasharray\n-0001e7f0: 3d22 352c 3222 2064 3d22 4d36 3438 2e37 =\"5,2\" d=\"M648.7\n-0001e800: 352c 2d31 3033 322e 3632 4335 3732 2e34 5,-1032.62C572.4\n-0001e810: 322c 2d31 3032 382e 3320 3339 322e 3938 2,-1028.3 392.98\n-0001e820: 2c2d 3130 3135 2e32 3420 3334 302e 3536 ,-1015.24 340.56\n-0001e830: 2c2d 3938 352e 3932 2032 3535 2e31 322c ,-985.92 255.12,\n-0001e840: 2d39 3338 2e31 3320 3235 302e 3536 2c2d -938.13 250.56,-\n-0001e850: 3838 322e 3737 2032 3530 2e35 362c 2d37 882.77 250.56,-7\n-0001e860: 3834 2e38 3820 3235 302e 3536 2c2d 3738 84.88 250.56,-78\n-0001e870: 342e 3838 2032 3530 2e35 362c 2d37 3834 4.88 250.56,-784\n-0001e880: 2e38 3820 3235 302e 3536 2c2d 3237 392e .88 250.56,-279.\n-0001e890: 3932 2032 3530 2e35 362c 2d32 3134 2e31 92 250.56,-214.1\n-0001e8a0: 3420 3235 312c 2d31 3831 2e32 3820 3330 4 251,-181.28 30\n-0001e8b0: 332e 3536 2c2d 3134 312e 3734 2033 3433 3.56,-141.74 343\n-0001e8c0: 2e30 392c 2d31 3132 2036 3638 2e37 362c .09,-112 668.76,\n-0001e8d0: 2d39 392e 3120 3830 362e 3934 2c2d 3934 -99.1 806.94,-94\n-0001e8e0: 2e39 3322 2f3e 0a3c 706f 6c79 676f 6e20 .93\"/>..<\n-0001e950: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module_\n-0001e9b0: 7372 635f 6772 6f6d 6163 735f 636f 7272 src_gromacs_corr\n-0001e9c0: 656c 6174 696f 6e66 756e 6374 696f 6e73 elationfunctions\n-0001e9d0: 3c2f 7469 746c 653e 0a3c 6720 6964 3d22 ...correla\n-0001eb10: 7469 6f6e 6675 6e63 7469 6f6e 733c 2f74 tionfunctions...<\n-0001eb30: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...modu\n-0001ebb0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n-0001ebc0: 6d78 616e 6126 2334 353b 2667 743b 6d6f mxana->mo\n-0001ebd0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001ebe0: 5f63 6f72 7265 6c61 7469 6f6e 6675 6e63 _correlationfunc\n-0001ebf0: 7469 6f6e 733c 2f74 6974 6c65 3e0a 3c70 tions......\n-0001ed50: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n-0001ed60: 635f 6772 6f6d 6163 735f 676d 7861 6e61 c_gromacs_gmxana\n-0001ed70: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-0001ed80: 7372 635f 6772 6f6d 6163 735f 676d 786c src_gromacs_gmxl\n-0001ed90: 6962 3c2f 7469 746c 653e 0a3c 7061 7468 ib.\n-0001ee90: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....m\n-0001ef80: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001ef90: 735f 676d 7861 6e61 2623 3435 3b26 6774 s_gmxana->\n-0001efa0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0001efb0: 6163 735f 6170 706c 6965 645f 666f 7263 acs_applied_forc\n-0001efc0: 6573 5f61 7768 3c2f 7469 746c 653e 0a3c es_awh.<\n-0001efd0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n-0001efe0: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n-0001eff0: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n-0001f000: 6179 3d22 352c 3222 2064 3d22 4d36 3539 ay=\"5,2\" d=\"M659\n-0001f010: 2e36 322c 2d31 3032 352e 3433 4336 3338 .62,-1025.43C638\n-0001f020: 2e38 382c 2d31 3031 372e 3034 2036 3038 .88,-1017.04 608\n-0001f030: 2e36 362c 2d31 3030 332e 3220 3538 352e .66,-1003.2 585.\n-0001f040: 3536 2c2d 3938 352e 3932 2035 3234 2e36 56,-985.92 524.6\n-0001f050: 382c 2d39 3430 2e33 3720 3530 332e 3236 8,-940.37 503.26\n-0001f060: 2c2d 3932 382e 3334 2034 3639 2e35 362c ,-928.34 469.56,\n-0001f070: 2d38 3630 2e31 3820 3434 302e 352c 2d38 -860.18 440.5,-8\n-0001f080: 3031 2e34 2034 3437 2e30 332c 2d37 3230 01.4 447.03,-720\n-0001f090: 2e38 3820 3435 322e 3631 2c2d 3638 312e .88 452.61,-681.\n-0001f0a0: 3939 222f 3e0a 3c70 6f6c 7967 6f6e 2066 99\"/>.....module_\n-0001f190: 7372 635f 6772 6f6d 6163 735f 6d64 7275 src_gromacs_mdru\n-0001f1a0: 6e75 7469 6c69 7479 2623 3435 3b26 6774 nutility->\n-0001f1b0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-0001f1c0: 6163 735f 6669 6c65 696f 3c2f 7469 746c acs_fileio</titl\n-0001f1d0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n-0001f1e0: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n-0001f1f0: 6266 6266 2220 643d 224d 3131 3637 2e34 bfbf\" d=\"M1167.4\n-0001f200: 382c 2d36 3038 2e30 3943 3131 3331 2e33 8,-608.09C1131.3\n-0001f210: 382c 2d36 3331 2e31 3120 3130 3434 2e35 8,-631.11 1044.5\n-0001f220: 322c 2d36 3831 2e38 3620 3939 392e 3436 2,-681.86 999.46\n-0001f230: 2c2d 3730 362e 3331 222f 3e0a 3c70 6f6c ,-706.31\"/>.<pol\n-0001f240: 7967 6f6e 2066 696c 6c3d 2223 6266 6266 ygon fill=\"#bfbf\n-0001f250: 6266 2220 7374 726f 6b65 3d22 2362 6662 bf\" stroke=\"#bfb\n-0001f260: 6662 6622 2070 6f69 6e74 733d 2239 3937 fbf\" points=\"997\n-0001f270: 2e36 372c 2d37 3033 2e33 2039 3930 2e35 .67,-703.3 990.5\n-0001f280: 312c 2d37 3131 2e31 3120 3130 3030 2e39 1,-711.11 1000.9\n-0001f290: 382c 2d37 3039 2e34 3720 3939 372e 3637 8,-709.47 997.67\n-0001f2a0: 2c2d 3730 332e 3322 2f3e 0a3c 2f67 3e0a ,-703.3\"/>.</g>.\n-0001f2b0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n-0001f2c0: 6772 6f6d 6163 735f 6d64 7275 6e75 7469 gromacs_mdrunuti\n-0001f2d0: 6c69 7479 2623 3435 3b26 6774 3b6d 6f64 lity->mod\n-0001f2e0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-0001f2f0: 6861 7264 7761 7265 202d 2d3e 0a3c 6720 hardware -->.<g \n-0001f300: 6964 3d22 6564 6765 3232 3122 2063 6c61 id=\"edge221\" cla\n-0001f310: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n-0001f320: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n-0001f330: 6d61 6373 5f6d 6472 756e 7574 696c 6974 macs_mdrunutilit\n-0001f340: 7926 2334 353b 2667 743b 6d6f 6475 6c65 y->module\n-0001f350: 5f73 7263 5f67 726f 6d61 6373 5f68 6172 _src_gromacs_har\n-0001f360: 6477 6172 653c 2f74 6974 6c65 3e0a 3c70 dware...\n-0001f480: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...\n-0001f4f0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001f500: 6373 5f6d 6472 756e 7574 696c 6974 7926 cs_mdrunutility&\n-0001f510: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-0001f520: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n-0001f530: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......m\n-0001f680: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-0001f690: 735f 6d64 7275 6e75 7469 6c69 7479 2623 s_mdrunutility&#\n-0001f6a0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0001f6b0: 635f 6772 6f6d 6163 735f 6d64 7479 7065 c_gromacs_mdtype\n-0001f6c0: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s..\n-0001f820: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....mo\n-0001f910: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001f920: 5f6d 6472 756e 7574 696c 6974 7926 2334 _mdrunutility\n-0001f930: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n-0001f940: 5f67 726f 6d61 6373 5f63 6f6d 6d61 6e64 _gromacs_command\n-0001f950: 6c69 6e65 3c2f 7469 746c 653e 0a3c 7061 line..\n-0001fad0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ..\n-0001fb20: 0a3c 6720 6964 3d22 6564 6765 3232 3022 ..<\n-0001fb40: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-0001fb50: 5f67 726f 6d61 6373 5f6d 6472 756e 7574 _gromacs_mdrunut\n-0001fb60: 696c 6974 7926 2334 353b 2667 743b 6d6f ility->mo\n-0001fb70: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-0001fb80: 5f67 6d78 6c69 623c 2f74 6974 6c65 3e0a _gmxlib.\n-0001fb90: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....module_src_gr\n-0001fd50: 6f6d 6163 735f 6573 7365 6e74 6961 6c64 omacs_essentiald\n-0001fd60: 796e 616d 6963 7326 2334 353b 2667 743b ynamics->\n-0001fd70: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-0001fd80: 6373 5f66 696c 6569 6f3c 2f74 6974 6c65 cs_fileio..\n-0001fe80: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 .\n-0001fef0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...module\n-0001ff70: 5f73 7263 5f67 726f 6d61 6373 5f65 7373 _src_gromacs_ess\n-0001ff80: 656e 7469 616c 6479 6e61 6d69 6373 2623 entialdynamics&#\n-0001ff90: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-0001ffa0: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n-0001ffb0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n-000201a0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .<\n-000201f0: 6720 6964 3d22 6564 6765 3232 3622 2063 g id=\"edge226\" c\n-00020200: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n-00020220: 726f 6d61 6373 5f65 7373 656e 7469 616c romacs_essential\n-00020230: 6479 6e61 6d69 6373 2623 3435 3b26 6774 dynamics->\n-00020240: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00020250: 6163 735f 6d64 6c69 623c 2f74 6974 6c65 acs_mdlib...<\n-00020340: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...module\n-000203c0: 5f73 7263 5f67 726f 6d61 6373 5f65 7373 _src_gromacs_ess\n-000203d0: 656e 7469 616c 6479 6e61 6d69 6373 2623 entialdynamics&#\n-000203e0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-000203f0: 635f 6772 6f6d 6163 735f 6d64 7479 7065 c_gromacs_mdtype\n-00020400: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s..\n-000205a0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....\n-00020620: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-00020630: 6373 5f65 7373 656e 7469 616c 6479 6e61 cs_essentialdyna\n-00020640: 6d69 6373 2623 3435 3b26 6774 3b6d 6f64 mics->mod\n-00020650: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00020660: 636f 6d6d 616e 646c 696e 653c 2f74 6974 commandline</tit\n-00020670: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-00020680: 6e6f 6e65 2220 7374 726f 6b65 3d22 626c none\" stroke=\"bl\n-00020690: 6163 6b22 2073 7472 6f6b 652d 6461 7368 ack\" stroke-dash\n-000206a0: 6172 7261 793d 2235 2c32 2220 643d 224d 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6669 6c6c 3d22 6e6f >.<path fill=\"no\n-00021010: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n-00021020: 6663 6322 2073 7472 6f6b 652d 6461 7368 fcc\" stroke-dash\n-00021030: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n-00021040: 3135 3835 2e37 392c 2d34 3535 2e39 3743 1585.79,-455.97C\n-00021050: 3135 3832 2e39 362c 2d34 3339 2e35 3620 1582.96,-439.56 \n-00021060: 3135 3830 2e38 312c 2d34 3130 2e38 3420 1580.81,-410.84 \n-00021070: 3135 3935 2e35 362c 2d33 3933 2e32 3220 1595.56,-393.22 \n-00021080: 3136 3131 2e32 322c 2d33 3734 2e35 3120 1611.22,-374.51 \n-00021090: 3136 3731 2e39 322c 2d33 3630 2e37 3220 1671.92,-360.72 \n-000210a0: 3137 3137 2e34 372c 2d33 3532 2e37 3422 1717.47,-352.74\"\n-000210b0: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n-000210c0: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n-000210d0: 653d 2223 3238 3266 6363 2220 706f 696e e=\"#282fcc\" poin\n-000210e0: 7473 3d22 3137 3138 2e32 352c 2d33 3536 ts=\"1718.25,-356\n-000210f0: 2e31 3520 3137 3237 2e35 322c 2d33 3531 .15 1727.52,-351\n-00021100: 2e30 3320 3137 3137 2e30 382c 2d33 3439 .03 1717.08,-349\n-00021110: 2e32 3520 3137 3138 2e32 352c 2d33 3536 .25 1718.25,-356\n-00021120: 2e31 3522 2f3e 0a3c 2f67 3e0a 3c21 2d2d .15\"/>.</g>.<!--\n-00021130: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n-00021140: 6163 735f 6d6f 6475 6c61 7273 696d 756c acs_modularsimul\n-00021150: 6174 6f72 2623 3435 3b26 6774 3b6d 6f64 ator->mod\n-00021160: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00021170: 7261 6e64 6f6d 202d 2d3e 0a3c 6720 6964 random -->.<g id\n-00021180: 3d22 6564 6765 3234 3422 2063 6c61 7373 =\"edge244\" class\n-00021190: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n-000211a0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n-000211b0: 6373 5f6d 6f64 756c 6172 7369 6d75 6c61 cs_modularsimula\n-000211c0: 746f 7226 2334 353b 2667 743b 6d6f 6475 tor->modu\n-000211d0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f72 le_src_gromacs_r\n-000211e0: 616e 646f 6d3c 2f74 6974 6c65 3e0a 3c70 andom...<\n-00021360: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mo\n-000215a0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-000215b0: 5f6d 6f64 756c 6172 7369 6d75 6c61 746f _modularsimulato\n-000215c0: 7226 2334 353b 2667 743b 6d6f 6475 6c65 r->module\n-000215d0: 5f73 7263 5f67 726f 6d61 6373 5f64 6f6d _src_gromacs_dom\n-000215e0: 6465 633c 2f74 6974 6c65 3e0a 3c70 6174 dec.\n-00021680: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ....\n-00021740: 3c67 2069 643d 2265 6467 6532 3338 2220 .module_src_\n-00021770: 6772 6f6d 6163 735f 6d6f 6475 6c61 7273 gromacs_modulars\n-00021780: 696d 756c 6174 6f72 2623 3435 3b26 6774 imulator->\n-00021790: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-000217a0: 6163 735f 6d64 7275 6e3c 2f74 6974 6c65 acs_mdrun..\n-00021880: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....m\n+00017c40: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00017c50: 735f 6d64 7275 6e26 2334 353b 2667 743b s_mdrun->\n+00017c60: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00017c70: 6373 5f66 696c 6569 6f3c 2f74 6974 6c65 cs_fileio</title\n+00017c80: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00017c90: 6e65 2220 7374 726f 6b65 3d22 2362 6662 ne\" stroke=\"#bfb\n+00017ca0: 6662 6622 2064 3d22 4d31 3235 352e 3737 fbf\" d=\"M1255.77\n+00017cb0: 2c2d 3534 332e 3932 4331 3232 392e 372c ,-543.92C1229.7,\n+00017cc0: 2d35 3630 2e33 3320 3131 3736 2e34 312c -560.33 1176.41,\n+00017cd0: 2d35 3931 2e38 3720 3131 3237 2c2d 3630 -591.87 1127,-60\n+00017ce0: 382e 3720 3130 3436 2e32 332c 2d36 3336 8.7 1046.23,-636\n+00017cf0: 2e32 3120 3934 362e 3238 2c2d 3634 382e .21 946.28,-648.\n+00017d00: 3934 2038 3933 2e35 352c 2d36 3534 2e31 94 893.55,-654.1\n+00017d10: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.<polygon fil\n+00017d20: 6c3d 2223 6266 6266 6266 2220 7374 726f l=\"#bfbfbf\" stro\n+00017d30: 6b65 3d22 2362 6662 6662 6622 2070 6f69 ke=\"#bfbfbf\" poi\n+00017d40: 6e74 733d 2238 3932 2e39 372c 2d36 3530 nts=\"892.97,-650\n+00017d50: 2e36 3420 3838 332e 3334 2c2d 3635 352e .64 883.34,-655.\n+00017d60: 3036 2038 3933 2e36 332c 2d36 3537 2e36 06 893.63,-657.6\n+00017d70: 3120 3839 322e 3937 2c2d 3635 302e 3634 1 892.97,-650.64\n+00017d80: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n+00017d90: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00017da0: 5f6d 6472 756e 2623 3435 3b26 6774 3b6d _mdrun->m\n+00017db0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00017dc0: 735f 6770 755f 7574 696c 7320 2d2d 3e0a s_gpu_utils -->.\n+00017dd0: 3c67 2069 643d 2265 6467 6531 3339 2220 <g id=\"edge139\" \n+00017de0: 636c 6173 733d 2265 6467 6522 3e0a 3c74 class=\"edge\">.<t\n+00017df0: 6974 6c65 3e6d 6f64 756c 655f 7372 635f itle>module_src_\n+00017e00: 6772 6f6d 6163 735f 6d64 7275 6e26 2334 gromacs_mdrun\n+00017e10: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00017e20: 5f67 726f 6d61 6373 5f67 7075 5f75 7469 _gromacs_gpu_uti\n+00017e30: 6c73 3c2f 7469 746c 653e 0a3c 7061 7468 ls.\n+00017f40: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ....<\n+00018000: 6720 6964 3d22 6564 6765 3135 3222 2063 g id=\"edge152\" c\n+00018010: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00018030: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n+00018040: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00018050: 6772 6f6d 6163 735f 7075 6c6c 696e 673c gromacs_pulling<\n+00018060: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>......mod\n+000181f0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00018200: 6d64 7275 6e26 2334 353b 2667 743b 6d6f mdrun->mo\n+00018210: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00018220: 5f69 6d64 3c2f 7469 746c 653e 0a3c 7061 _imd...<\n+00018370: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...mod\n+000183e0: 756c 655f 7372 635f 6772 6f6d 6163 735f 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2d35 \" d=\"M1299.58,-5\n+00018780: 3235 2e39 3843 3133 3131 2e33 392c 2d35 25.98C1311.39,-5\n+00018790: 3233 2e37 3120 3133 3235 2e33 362c 2d35 23.71 1325.36,-5\n+000187a0: 3231 2e31 3220 3133 3338 2c2d 3531 382e 21.12 1338,-518.\n+000187b0: 3936 2031 3434 322e 3539 2c2d 3530 312e 96 1442.59,-501.\n+000187c0: 3134 2031 3437 302e 3639 2c2d 3530 372e 14 1470.69,-507.\n+000187d0: 3135 2031 3537 342c 2d34 3832 2e39 3620 15 1574,-482.96 \n+000187e0: 3135 3736 2e30 352c 2d34 3832 2e34 3820 1576.05,-482.48 \n+000187f0: 3135 3738 2e31 362c 2d34 3831 2e39 3420 1578.16,-481.94 \n+00018800: 3135 3830 2e32 372c 2d34 3831 2e33 3722 1580.27,-481.37\"\n+00018810: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.....modul\n+00018900: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+00018910: 7275 6e26 2334 353b 2667 743b 6d6f 6475 run->modu\n+00018920: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6c le_src_gromacs_l\n+00018930: 6973 7465 645f 666f 7263 6573 3c2f 7469 isted_forces</ti\n+00018940: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+00018950: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+00018960: 3238 3266 6363 2220 7374 726f 6b65 2d64 282fcc\" stroke-d\n+00018970: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n+00018980: 3d22 4d31 3235 372e 3832 2c2d 3532 302e =\"M1257.82,-520.\n+00018990: 3234 4331 3234 372e 3532 2c2d 3531 312e 24C1247.52,-511.\n+000189a0: 3331 2031 3233 342e 3138 2c2d 3439 372e 31 1234.18,-497.\n+000189b0: 3835 2031 3232 372c 2d34 3832 2e39 3620 85 1227,-482.96 \n+000189c0: 3131 3837 2e33 382c 2d34 3030 2e38 3520 1187.38,-400.85 \n+000189d0: 3131 3835 2e30 332c 2d32 3839 2e30 3820 1185.03,-289.08 \n+000189e0: 3131 3836 2e30 372c 2d32 3431 2e37 3322 1186.07,-241.73\"\n+000189f0: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n+00018a00: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+00018a10: 653d 2223 3238 3266 6363 2220 706f 696e e=\"#282fcc\" poin\n+00018a20: 7473 3d22 3131 3839 2e35 372c 2d32 3431 ts=\"1189.57,-241\n+00018a30: 2e37 3320 3131 3836 2e33 372c 2d32 3331 .73 1186.37,-231\n+00018a40: 2e36 3320 3131 3832 2e35 372c 2d32 3431 .63 1182.57,-241\n+00018a50: 2e35 3320 3131 3839 2e35 372c 2d32 3431 .53 1189.57,-241\n+00018a60: 2e37 3322 2f3e 0a3c 2f67 3e0a 3c21 2d2d .73\"/>.</g>.<!--\n+00018a70: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+00018a80: 6163 735f 6d64 7275 6e26 2334 353b 2667 acs_mdrun-&g\n+00018a90: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00018aa0: 6d61 6373 5f65 7761 6c64 202d 2d3e 0a3c macs_ewald -->.<\n+00018ab0: 6720 6964 3d22 6564 6765 3134 3522 2063 g id=\"edge145\" c\n+00018ac0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n+00018ad0: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+00018ae0: 726f 6d61 6373 5f6d 6472 756e 2623 3435 romacs_mdrun-\n+00018af0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00018b00: 6772 6f6d 6163 735f 6577 616c 643c 2f74 gromacs_ewald</t\n+00018b10: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00018b20: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00018b30: 7265 6422 2064 3d22 4d31 3330 302e 3933 red\" d=\"M1300.93\n+00018b40: 2c2d 3532 372e 3138 4331 3331 392e 3936 ,-527.18C1319.96\n+00018b50: 2c2d 3532 342e 3532 2031 3334 352e 3432 ,-524.52 1345.42\n+00018b60: 2c2d 3532 312e 3138 2031 3336 382c 2d35 ,-521.18 1368,-5\n+00018b70: 3138 2e39 3620 3134 3836 2e31 342c 2d35 18.96 1486.14,-5\n+00018b80: 3037 2e33 3320 3137 3936 2e37 372c 2d35 07.33 1796.77,-5\n+00018b90: 3339 2e37 3920 3139 3031 2c2d 3438 322e 39.79 1901,-482.\n+00018ba0: 3936 2031 3931 342e 3037 2c2d 3437 352e 96 1914.07,-475.\n+00018bb0: 3833 2031 3931 312e 3834 2c2d 3436 372e 83 1911.84,-467.\n+00018bc0: 3833 2031 3932 312c 2d34 3536 2e30 3920 83 1921,-456.09 \n+00018bd0: 3139 3436 2e34 362c 2d34 3233 2e34 3620 1946.46,-423.46 \n+00018be0: 3139 3737 2e31 322c 2d33 3836 2e34 2031 1977.12,-386.4 1\n+00018bf0: 3939 352e 3536 2c2d 3336 342e 3334 222f 995.56,-364.34\"/\n+00018c00: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n+00018c10: 2272 6564 2220 7374 726f 6b65 3d22 7265 \"red\" stroke=\"re\n+00018c20: 6422 2070 6f69 6e74 733d 2231 3939 382e d\" points=\"1998.\n+00018c30: 3235 2c2d 3336 362e 3538 2032 3030 312e 25,-366.58 2001.\n+00018c40: 3939 2c2d 3335 362e 3636 2031 3939 322e 99,-356.66 1992.\n+00018c50: 3838 2c2d 3336 322e 3038 2031 3939 382e 88,-362.08 1998.\n+00018c60: 3235 2c2d 3336 362e 3538 222f 3e0a 3c2f 25,-366.58\"/>.</\n+00018c70: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+00018c80: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n+00018c90: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00018ca0: 7372 635f 6772 6f6d 6163 735f 6170 706c src_gromacs_appl\n+00018cb0: 6965 645f 666f 7263 6573 5f61 7768 202d ied_forces_awh -\n+00018cc0: 2d3e 0a3c 6720 6964 3d22 6564 6765 3134 ->.<g id=\"edge14\n+00018cd0: 3122 2063 6c61 7373 3d22 6564 6765 223e 1\" class=\"edge\">\n+00018ce0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+00018cf0: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n+00018d00: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00018d10: 7372 635f 6772 6f6d 6163 735f 6170 706c src_gromacs_appl\n+00018d20: 6965 645f 666f 7263 6573 5f61 7768 3c2f ied_forces_awh</\n+00018d30: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00018d40: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00018d50: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n+00018d60: 2d64 6173 6861 7272 6179 3d22 352c 3222 -dasharray=\"5,2\"\n+00018d70: 2064 3d22 4d31 3239 312e 3833 2c2d 3534 d=\"M1291.83,-54\n+00018d80: 322e 3939 4331 3330 382e 3635 2c2d 3535 2.99C1308.65,-55\n+00018d90: 312e 3720 3133 3332 2e38 382c 2d35 3635 1.7 1332.88,-565\n+00018da0: 2e36 3520 3133 3531 2c2d 3538 312e 3833 .65 1351,-581.83\n+00018db0: 2031 3338 382e 3732 2c2d 3631 352e 3533 1388.72,-615.53\n+00018dc0: 2031 3338 312e 3639 2c2d 3633 392e 3734 1381.69,-639.74\n+00018dd0: 2031 3432 312c 2d36 3731 2e35 3720 3134 1421,-671.57 14\n+00018de0: 3439 2e34 332c 2d36 3934 2e35 3820 3134 49.43,-694.58 14\n+00018df0: 3735 2e36 2c2d 3637 362e 3536 2031 3439 75.6,-676.56 149\n+00018e00: 352c 2d37 3037 2e35 3720 3135 3136 2e31 5,-707.57 1516.1\n+00018e10: 352c 2d37 3431 2e33 3820 3135 3036 2e32 5,-741.38 1506.2\n+00018e20: 2c2d 3735 392e 3033 2031 3439 352c 2d37 ,-759.03 1495,-7\n+00018e30: 3937 2e33 3120 3134 3932 2e30 332c 2d38 97.31 1492.03,-8\n+00018e40: 3037 2e34 3420 3134 3836 2e32 332c 2d38 07.44 1486.23,-8\n+00018e50: 3137 2e34 3720 3134 3830 2e34 342c 2d38 17.47 1480.44,-8\n+00018e60: 3235 2e37 3522 2f3e 0a3c 706f 6c79 676f 25.75\"/>.<polygo\n+00018e70: 6e20 6669 6c6c 3d22 2332 3832 6663 6322 n fill=\"#282fcc\"\n+00018e80: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+00018e90: 2220 706f 696e 7473 3d22 3134 3737 2e34 \" points=\"1477.4\n+00018ea0: 382c 2d38 3233 2e38 3620 3134 3734 2e32 8,-823.86 1474.2\n+00018eb0: 392c 2d38 3333 2e39 3720 3134 3833 2e30 9,-833.97 1483.0\n+00018ec0: 382c 2d38 3238 2e30 3620 3134 3737 2e34 8,-828.06 1477.4\n+00018ed0: 382c 2d38 3233 2e38 3622 2f3e 0a3c 2f67 8,-823.86\"/>.</g\n+00018ee0: 3e0a 3c21 2d2d 206d 6f64 756c 655f 7372 >.<!-- module_sr\n+00018ef0: 635f 6772 6f6d 6163 735f 7265 7374 7261 c_gromacs_restra\n+00018f00: 696e 7426 2334 353b 2667 743b 6d6f 6475 int->modu\n+00018f10: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+00018f20: 6d78 6c69 6220 2d2d 3e0a 3c67 2069 643d mxlib -->.<g id=\n+00018f30: 2265 6467 6531 3630 2220 636c 6173 733d \"edge160\" class=\n+00018f40: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+00018f50: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00018f60: 735f 7265 7374 7261 696e 7426 2334 353b s_restraint-\n+00018f70: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00018f80: 726f 6d61 6373 5f67 6d78 6c69 623c 2f74 romacs_gmxlib</t\n+00018f90: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+00018fa0: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+00018fb0: 2362 6662 6662 6622 2064 3d22 4d33 3732 #bfbfbf\" d=\"M372\n+00018fc0: 2e32 352c 2d34 3833 2e31 3443 3336 372e .25,-483.14C367.\n+00018fd0: 3331 2c2d 3532 332e 3631 2033 3537 2c2d 31,-523.61 357,-\n+00018fe0: 3635 322e 3332 2034 3132 2c2d 3733 342e 652.32 412,-734.\n+00018ff0: 3434 2034 3233 2e34 392c 2d37 3531 2e36 44 423.49,-751.6\n+00019000: 2034 3433 2e32 382c 2d37 3633 2e35 3420 443.28,-763.54 \n+00019010: 3436 302e 3534 2c2d 3737 312e 3237 222f 460.54,-771.27\"/\n+00019020: 3e0a 3c70 6f6c 7967 6f6e 2066 696c 6c3d >.<polygon fill=\n+00019030: 2223 6266 6266 6266 2220 7374 726f 6b65 \"#bfbfbf\" stroke\n+00019040: 3d22 2362 6662 6662 6622 2070 6f69 6e74 =\"#bfbfbf\" point\n+00019050: 733d 2234 3539 2e32 332c 2d37 3734 2e35 s=\"459.23,-774.5\n+00019060: 3220 3436 392e 382c 2d37 3735 2e31 3420 2 469.8,-775.14 \n+00019070: 3436 312e 3932 2c2d 3736 382e 3036 2034 461.92,-768.06 4\n+00019080: 3539 2e32 332c 2d37 3734 2e35 3222 2f3e 59.23,-774.52\"/>\n+00019090: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c .</g>.<!-- modul\n+000190a0: 655f 7372 635f 6772 6f6d 6163 735f 7265 e_src_gromacs_re\n+000190b0: 7374 7261 696e 7426 2334 353b 2667 743b straint->\n+000190c0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000190d0: 6373 5f6d 6474 7970 6573 202d 2d3e 0a3c cs_mdtypes -->.<\n+000190e0: 6720 6964 3d22 6564 6765 3135 3822 2063 g id=\"edge158\" c\n+000190f0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n+00019100: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+00019110: 726f 6d61 6373 5f72 6573 7472 6169 6e74 romacs_restraint\n+00019120: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00019130: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n+00019140: 7065 733c 2f74 6974 6c65 3e0a 3c70 6174 pes....\n+000192a0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f ..mod\n+00019310: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00019320: 7265 7374 7261 696e 7426 2334 353b 2667 restraint-&g\n+00019330: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00019340: 6d61 6373 5f64 6f6d 6465 633c 2f74 6974 macs_domdec</tit\n+00019350: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+00019360: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n+00019370: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n+00019380: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n+00019390: 224d 3337 362e 3139 2c2d 3435 352e 3931 \"M376.19,-455.91\n+000193a0: 4333 3831 2e37 392c 2d34 3237 2e38 3820 C381.79,-427.88 \n+000193b0: 3339 392e 3436 2c2d 3336 302e 3520 3434 399.46,-360.5 44\n+000193c0: 342c 2d33 3330 2e33 3520 3531 392c 2d32 4,-330.35 519,-2\n+000193d0: 3739 2e35 3720 3736 302e 3637 2c2d 3330 79.57 760.67,-30\n+000193e0: 392e 3333 2038 3530 2c2d 3239 342e 3335 9.33 850,-294.35\n+000193f0: 2038 3534 2e31 322c 2d32 3933 2e36 3620 854.12,-293.66 \n+00019400: 3835 382e 342c 2d32 3932 2e38 3120 3836 858.4,-292.81 86\n+00019410: 322e 3634 2c2d 3239 312e 3838 222f 3e0a 2.64,-291.88\"/>.\n+00019420: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 <polygon fill=\"#\n+00019430: 3238 3266 6363 2220 7374 726f 6b65 3d22 282fcc\" stroke=\"\n+00019440: 2332 3832 6663 6322 2070 6f69 6e74 733d #282fcc\" points=\n+00019450: 2238 3633 2e34 352c 2d32 3935 2e32 3820 \"863.45,-295.28 \n+00019460: 3837 322e 3339 2c2d 3238 392e 3539 2038 872.39,-289.59 8\n+00019470: 3631 2e38 362c 2d32 3838 2e34 3720 3836 61.86,-288.47 86\n+00019480: 332e 3435 2c2d 3239 352e 3238 222f 3e0a 3.45,-295.28\"/>.\n+00019490: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+000194a0: 5f73 7263 5f67 726f 6d61 6373 5f66 696c _src_gromacs_fil\n+000194b0: 6569 6f26 2334 353b 2667 743b 6d6f 6475 eio->modu\n+000194c0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+000194d0: 6d78 6c69 6220 2d2d 3e0a 3c67 2069 643d mxlib -->.<g id=\n+000194e0: 2265 6467 6531 3636 2220 636c 6173 733d \"edge166\" class=\n+000194f0: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+00019500: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00019510: 735f 6669 6c65 696f 2623 3435 3b26 6774 s_fileio->\n+00019520: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00019530: 6163 735f 676d 786c 6962 3c2f 7469 746c acs_gmxlib</titl\n+00019540: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00019550: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n+00019560: 6266 6266 2220 643d 224d 3833 312e 3736 bfbf\" d=\"M831.76\n+00019570: 2c2d 3636 322e 3931 4337 3932 2e34 342c ,-662.91C792.44,\n+00019580: 2d36 3639 2e32 3820 3731 342e 3537 2c2d -669.28 714.57,-\n+00019590: 3638 332e 3833 2036 3532 2c2d 3730 372e 683.83 652,-707.\n+000195a0: 3537 2036 3238 2e34 312c 2d37 3136 2e35 57 628.41,-716.5\n+000195b0: 3220 3632 342e 3634 2c2d 3732 332e 3320 2 624.64,-723.3 \n+000195c0: 3630 322c 2d37 3334 2e34 3420 3537 362e 602,-734.44 576.\n+000195d0: 3236 2c2d 3734 372e 3131 2035 3436 2e34 26,-747.11 546.4\n+000195e0: 372c 2d37 3630 2e33 3720 3532 342e 3731 7,-760.37 524.71\n+000195f0: 2c2d 3736 392e 3822 2f3e 0a3c 706f 6c79 ,-769.8\"/>.<poly\n+00019600: 676f 6e20 6669 6c6c 3d22 2362 6662 6662 gon fill=\"#bfbfb\n+00019610: 6622 2073 7472 6f6b 653d 2223 6266 6266 f\" stroke=\"#bfbf\n+00019620: 6266 2220 706f 696e 7473 3d22 3532 332e bf\" points=\"523.\n+00019630: 3131 2c2d 3736 362e 3638 2035 3135 2e33 11,-766.68 515.3\n+00019640: 322c 2d37 3733 2e38 3520 3532 352e 3838 2,-773.85 525.88\n+00019650: 2c2d 3737 332e 3131 2035 3233 2e31 312c ,-773.11 523.11,\n+00019660: 2d37 3636 2e36 3822 2f3e 0a3c 2f67 3e0a -766.68\"/>.</g>.\n+00019670: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n+00019680: 6772 6f6d 6163 735f 6669 6c65 696f 2623 gromacs_fileio&#\n+00019690: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+000196a0: 635f 6772 6f6d 6163 735f 6d64 7275 6e75 c_gromacs_mdrunu\n+000196b0: 7469 6c69 7479 202d 2d3e 0a3c 6720 6964 tility -->.<g id\n+000196c0: 3d22 6564 6765 3136 3722 2063 6c61 7373 =\"edge167\" class\n+000196d0: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+000196e0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000196f0: 6373 5f66 696c 6569 6f26 2334 353b 2667 cs_fileio-&g\n+00019700: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00019710: 6d61 6373 5f6d 6472 756e 7574 696c 6974 macs_mdrunutilit\n+00019720: 793c 2f74 6974 6c65 3e0a 3c70 6174 6820 y....\n+00019a30: 0a3c 6720 6964 3d22 6564 6765 3136 3522 ..<\n+00019a50: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00019a60: 5f67 726f 6d61 6373 5f66 696c 6569 6f26 _gromacs_fileio&\n+00019a70: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00019a80: 7263 5f67 726f 6d61 6373 5f63 6f6d 7061 rc_gromacs_compa\n+00019a90: 743c 2f74 6974 6c65 3e0a 3c70 6174 6820 t....\n+00019be0: 0a3c 6720 6964 3d22 6564 6765 3136 3822 ..<\n+00019c00: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00019c10: 5f67 726f 6d61 6373 5f66 696c 6569 6f26 _gromacs_fileio&\n+00019c20: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00019c30: 7263 5f67 726f 6d61 6373 5f6d 6f64 756c rc_gromacs_modul\n+00019c40: 6172 7369 6d75 6c61 746f 723c 2f74 6974 arsimulator....\n+00019d70: 0a3c 6720 6964 3d22 6564 6765 3136 3322 ..<\n+00019d90: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00019da0: 5f67 726f 6d61 6373 5f66 696c 6569 6f26 _gromacs_fileio&\n+00019db0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00019dc0: 7263 5f67 726f 6d61 6373 5f74 7261 6a65 rc_gromacs_traje\n+00019dd0: 6374 6f72 793c 2f74 6974 6c65 3e0a 3c70 ctory.\n+00019e70: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ....<\n+00019f30: 6720 6964 3d22 6564 6765 3136 3122 2063 g id=\"edge161\" c\n+00019f40: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00019f60: 726f 6d61 6373 5f66 696c 6569 6f26 2334 romacs_fileio\n+00019f70: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00019f80: 5f67 726f 6d61 6373 5f6d 6473 7061 6e3c _gromacs_mdspan<\n+00019f90: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>..<\n+0001a050: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n+0001a060: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n+0001a070: 706f 696e 7473 3d22 3136 3234 2e36 352c points=\"1624.65,\n+0001a080: 2d34 3139 2e35 3520 3136 3333 2e36 342c -419.55 1633.64,\n+0001a090: 2d34 3133 2e39 3520 3136 3233 2e31 322c -413.95 1623.12,\n+0001a0a0: 2d34 3132 2e37 3220 3136 3234 2e36 352c -412.72 1624.65,\n+0001a0b0: 2d34 3139 2e35 3522 2f3e 0a3c 2f67 3e0a -419.55\"/>..\n+0001a0c0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f \n+0001a110: 0a3c 6720 6964 3d22 6564 6765 3136 3422 ..<\n+0001a130: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0001a140: 5f67 726f 6d61 6373 5f66 696c 6569 6f26 _gromacs_fileio&\n+0001a150: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0001a160: 7263 5f67 726f 6d61 6373 5f61 7070 6c69 rc_gromacs_appli\n+0001a170: 6564 5f66 6f72 6365 735f 6177 683c 2f74 ed_forces_awh....\n+0001a2d0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .\n+0001a310: 3c67 2069 643d 2265 6467 6531 3639 2220 .module_src_\n+0001a340: 6772 6f6d 6163 735f 6669 6c65 696f 2623 gromacs_fileio&#\n+0001a350: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0001a360: 635f 7465 7374 7574 696c 733c 2f74 6974 c_testutils..\n+0001a420: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....module_src_grom\n+0001a4f0: 6163 735f 7062 6375 7469 6c3c 2f74 6974 acs_pbcutil..pbcutil...\n+0001a610: 3c67 2069 643d 2265 6467 6531 3730 2220 .module_src_\n+0001a640: 6772 6f6d 6163 735f 7062 6375 7469 6c26 gromacs_pbcutil&\n+0001a650: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0001a660: 7263 5f67 726f 6d61 6373 5f67 7075 5f75 rc_gromacs_gpu_u\n+0001a670: 7469 6c73 3c2f 7469 746c 653e 0a3c 7061 tils.....\n+0001a7a0: 3c67 2069 643d 2265 6467 6531 3735 2220 .module_src_\n+0001a7d0: 6772 6f6d 6163 735f 6770 755f 7574 696c gromacs_gpu_util\n+0001a7e0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+0001a7f0: 5f73 7263 5f67 726f 6d61 6373 5f75 7469 _src_gromacs_uti\n+0001a800: 6c69 7479 3c2f 7469 746c 653e 0a3c 7061 lity......module\n+0001a9f0: 5f73 7263 5f67 726f 6d61 6373 5f67 7075 _src_gromacs_gpu\n+0001aa00: 5f75 7469 6c73 2623 3435 3b26 6774 3b6d _utils->m\n+0001aa10: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001aa20: 735f 6e62 6e78 6d3c 2f74 6974 6c65 3e0a s_nbnxm.\n+0001aa30: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....modu\n+0001abc0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+0001abd0: 7075 5f75 7469 6c73 2623 3435 3b26 6774 pu_utils->\n+0001abe0: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0001abf0: 6163 735f 6d64 7479 7065 733c 2f74 6974 acs_mdtypes</tit\n+0001ac00: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+0001ac10: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n+0001ac20: 6662 6662 6622 2064 3d22 4d31 3734 392e fbfbf\" d=\"M1749.\n+0001ac30: 3338 2c2d 3135 362e 3033 4331 3532 312e 38,-156.03C1521.\n+0001ac40: 3033 2c2d 3135 352e 3432 2033 3739 2e30 03,-155.42 379.0\n+0001ac50: 392c 2d31 3535 2e30 3520 3233 312c 2d32 9,-155.05 231,-2\n+0001ac60: 3034 2e36 3120 3138 352e 3037 2c2d 3231 04.61 185.07,-21\n+0001ac70: 392e 3938 2031 3735 2e34 312c 2d32 3332 9.98 175.41,-232\n+0001ac80: 2e34 3220 3134 322c 2d32 3637 2e34 3820 .42 142,-267.48 \n+0001ac90: 3131 392e 3136 2c2d 3239 312e 3436 2031 119.16,-291.46 1\n+0001aca0: 3131 2e32 362c 2d32 3938 2e35 3520 3130 11.26,-298.55 10\n+0001acb0: 322c 2d33 3330 2e33 3520 3433 2e39 322c 2,-330.35 43.92,\n+0001acc0: 2d35 3239 2e38 3420 3735 2e30 322c 2d35 -529.84 75.02,-5\n+0001acd0: 3935 2e34 2031 3234 2c2d 3739 372e 3331 95.4 124,-797.31\n+0001ace0: 2031 3337 2e35 372c 2d38 3533 2e32 3520 137.57,-853.25 \n+0001acf0: 3131 322e 3139 2c2d 3838 342e 3538 2031 112.19,-884.58 1\n+0001ad00: 3535 2c2d 3932 332e 3035 2031 3938 2e34 55,-923.05 198.4\n+0001ad10: 322c 2d39 3632 2e30 3820 3336 382e 3639 2,-962.08 368.69\n+0001ad20: 2c2d 3936 392e 3933 2034 3533 2e35 362c ,-969.93 453.56,\n+0001ad30: 2d39 3731 2e33 3322 2f3e 0a3c 706f 6c79 -971.33\"/>.<poly\n+0001ad40: 676f 6e20 6669 6c6c 3d22 2362 6662 6662 gon fill=\"#bfbfb\n+0001ad50: 6622 2073 7472 6f6b 653d 2223 6266 6266 f\" stroke=\"#bfbf\n+0001ad60: 6266 2220 706f 696e 7473 3d22 3435 332e bf\" points=\"453.\n+0001ad70: 3637 2c2d 3937 342e 3833 2034 3633 2e37 67,-974.83 463.7\n+0001ad80: 322c 2d39 3731 2e34 3720 3435 332e 3737 2,-971.47 453.77\n+0001ad90: 2c2d 3936 372e 3833 2034 3533 2e36 372c ,-967.83 453.67,\n+0001ada0: 2d39 3734 2e38 3322 2f3e 0a3c 2f67 3e0a -974.83\"/>.</g>.\n+0001adb0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f <!-- module_src_\n+0001adc0: 6772 6f6d 6163 735f 6770 755f 7574 696c gromacs_gpu_util\n+0001add0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+0001ade0: 5f73 7263 5f67 726f 6d61 6373 5f68 6172 _src_gromacs_har\n+0001adf0: 6477 6172 6520 2d2d 3e0a 3c67 2069 643d dware -->.<g id=\n+0001ae00: 2265 6467 6531 3731 2220 636c 6173 733d \"edge171\" class=\n+0001ae10: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+0001ae20: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001ae30: 735f 6770 755f 7574 696c 7326 2334 353b s_gpu_utils-\n+0001ae40: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+0001ae50: 726f 6d61 6373 5f68 6172 6477 6172 653c romacs_hardware<\n+0001ae60: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+0001ae70: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+0001ae80: 3d22 7265 6422 2064 3d22 4d31 3738 342e =\"red\" d=\"M1784.\n+0001ae90: 3639 2c2d 3134 312e 3443 3137 3831 2e38 69,-141.4C1781.8\n+0001aea0: 332c 2d31 3230 2e35 3420 3137 3831 2e34 3,-120.54 1781.4\n+0001aeb0: 382c 2d37 382e 3932 2031 3738 332e 3635 8,-78.92 1783.65\n+0001aec0: 2c2d 3533 222f 3e0a 3c70 6f6c 7967 6f6e ,-53\"/>.<polygon\n+0001aed0: 2066 696c 6c3d 2272 6564 2220 7374 726f fill=\"red\" stro\n+0001aee0: 6b65 3d22 7265 6422 2070 6f69 6e74 733d ke=\"red\" points=\n+0001aef0: 2231 3738 372e 3134 2c2d 3533 2e32 3720 \"1787.14,-53.27 \n+0001af00: 3137 3834 2e37 332c 2d34 322e 3936 2031 1784.73,-42.96 1\n+0001af10: 3738 302e 3138 2c2d 3532 2e35 3320 3137 780.18,-52.53 17\n+0001af20: 3837 2e31 342c 2d35 332e 3237 222f 3e0a 87.14,-53.27\"/>.\n+0001af30: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+0001af40: 5f73 7263 5f67 726f 6d61 6373 5f6d 6174 _src_gromacs_mat\n+0001af50: 6820 2d2d 3e0a 3c67 2069 643d 226e 6f64 h -->.<g id=\"nod\n+0001af60: 6533 3122 2063 6c61 7373 3d22 6e6f 6465 e31\" class=\"node\n+0001af70: 223e 0a3c 7469 746c 653e 6d6f 6475 6c65 \">.<title>module\n+0001af80: 5f73 7263 5f67 726f 6d61 6373 5f6d 6174 _src_gromacs_mat\n+0001af90: 683c 2f74 6974 6c65 3e0a 3c65 6c6c 6970 h..math....module_src_gro\n+0001b0d0: 6d61 6373 5f67 7075 5f75 7469 6c73 2623 macs_gpu_utils&#\n+0001b0e0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0001b0f0: 635f 6772 6f6d 6163 735f 6d61 7468 3c2f c_gromacs_math......module\n+0001b2f0: 5f73 7263 5f67 726f 6d61 6373 5f6d 6174 _src_gromacs_mat\n+0001b300: 6826 2334 353b 2667 743b 6d6f 6475 6c65 h->module\n+0001b310: 5f73 7263 5f67 726f 6d61 6373 5f6d 6473 _src_gromacs_mds\n+0001b320: 7061 6e3c 2f74 6974 6c65 3e0a 3c70 6174 pan.....<\n+0001b450: 6720 6964 3d22 6564 6765 3137 3922 2063 g id=\"edge179\" c\n+0001b460: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+0001b480: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n+0001b490: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n+0001b4a0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001b4b0: 676d 786c 6962 3c2f 7469 746c 653e 0a3c gmxlib.<\n+0001b4c0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0001b4d0: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+0001b4e0: 2220 643d 224d 3134 3131 2e36 342c 2d31 \" d=\"M1411.64,-1\n+0001b4f0: 3039 362e 3743 3131 3937 2e38 332c 2d31 096.7C1197.83,-1\n+0001b500: 3039 342e 3439 2034 3637 2e39 332c 2d31 094.49 467.93,-1\n+0001b510: 3038 342e 3335 2034 3334 2c2d 3130 3438 084.35 434,-1048\n+0001b520: 2e37 3920 3336 382e 3033 2c2d 3937 392e .79 368.03,-979.\n+0001b530: 3637 2034 3434 2e37 322c 2d38 3533 2e38 67 444.72,-853.8\n+0001b540: 3420 3437 392e 3036 2c2d 3830 352e 3031 4 479.06,-805.01\n+0001b550: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.....mo\n+0001b8e0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001b8f0: 5f67 6d78 7072 6570 726f 6365 7373 2623 _gmxpreprocess&#\n+0001b900: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0001b910: 635f 6772 6f6d 6163 735f 7261 6e64 6f6d c_gromacs_random\n+0001b920: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..\n+0001baf0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....mod\n+0001bb70: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001bb80: 676d 7870 7265 7072 6f63 6573 7326 2334 gmxpreprocess\n+0001bb90: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0001bba0: 5f67 726f 6d61 6373 5f6d 6472 756e 7574 _gromacs_mdrunut\n+0001bbb0: 696c 6974 793c 2f74 6974 6c65 3e0a 3c70 ility.....<\n+0001bd80: 6720 6964 3d22 6564 6765 3138 3122 2063 g id=\"edge181\" c\n+0001bd90: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+0001bdb0: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n+0001bdc0: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n+0001bdd0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001bde0: 6d64 7479 7065 733c 2f74 6974 6c65 3e0a mdtypes.\n+0001bdf0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....module_src_gr\n+0001bf80: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n+0001bf90: 6573 7326 2334 353b 2667 743b 6d6f 6475 ess->modu\n+0001bfa0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f63 le_src_gromacs_c\n+0001bfb0: 6f6d 6d61 6e64 6c69 6e65 3c2f 7469 746c ommandline......module\n+0001c170: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+0001c180: 7072 6570 726f 6365 7373 2623 3435 3b26 preprocess-&\n+0001c190: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0001c1a0: 6f6d 6163 735f 6d64 6c69 623c 2f74 6974 omacs_mdlib</tit\n+0001c1b0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+0001c1c0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n+0001c1d0: 6662 6662 6622 2064 3d22 4d31 3434 352e fbfbf\" d=\"M1445.\n+0001c1e0: 3838 2c2d 3130 3835 2e38 3743 3134 3330 88,-1085.87C1430\n+0001c1f0: 2e38 342c 2d31 3037 372e 3620 3134 3132 .84,-1077.6 1412\n+0001c200: 2e32 372c 2d31 3036 352e 3032 2031 3430 .27,-1065.02 140\n+0001c210: 312c 2d31 3034 382e 3739 2031 3338 382e 1,-1048.79 1388.\n+0001c220: 3035 2c2d 3130 3330 2e31 3420 3133 3735 05,-1030.14 1375\n+0001c230: 2e32 2c2d 3936 372e 3434 2031 3336 382e .2,-967.44 1368.\n+0001c240: 3934 2c2d 3933 332e 3237 222f 3e0a 3c70 94,-933.27\"/>.<p\n+0001c250: 6f6c 7967 6f6e 2066 696c 6c3d 2223 6266 olygon fill=\"#bf\n+0001c260: 6266 6266 2220 7374 726f 6b65 3d22 2362 bfbf\" stroke=\"#b\n+0001c270: 6662 6662 6622 2070 6f69 6e74 733d 2231 fbfbf\" points=\"1\n+0001c280: 3337 322e 3336 2c2d 3933 322e 3520 3133 372.36,-932.5 13\n+0001c290: 3637 2e31 352c 2d39 3233 2e32 3720 3133 67.15,-923.27 13\n+0001c2a0: 3635 2e34 372c 2d39 3333 2e37 3320 3133 65.47,-933.73 13\n+0001c2b0: 3732 2e33 362c 2d39 3332 2e35 222f 3e0a 72.36,-932.5\"/>.\n+0001c2c0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+0001c2d0: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+0001c2e0: 7072 6570 726f 6365 7373 2623 3435 3b26 preprocess-&\n+0001c2f0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0001c300: 6f6d 6163 735f 6666 7420 2d2d 3e0a 3c67 omacs_fft -->.<g\n+0001c310: 2069 643d 2265 6467 6531 3837 2220 636c id=\"edge187\" cl\n+0001c320: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+0001c330: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+0001c340: 6f6d 6163 735f 676d 7870 7265 7072 6f63 omacs_gmxpreproc\n+0001c350: 6573 7326 2334 353b 2667 743b 6d6f 6475 ess->modu\n+0001c360: 6c65 5f73 7263 5f67 726f 6d61 6373 5f66 le_src_gromacs_f\n+0001c370: 6674 3c2f 7469 746c 653e 0a3c 7061 7468 ft..\n+0001c500: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....module_\n+0001c720: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n+0001c730: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n+0001c740: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001c750: 6d61 6373 5f6d 6472 756e 3c2f 7469 746c macs_mdrun</titl\n+0001c760: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0001c770: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n+0001c780: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n+0001c790: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+0001c7a0: 4d31 3530 362e 3233 2c2d 3130 3837 2e34 M1506.23,-1087.4\n+0001c7b0: 3943 3135 3530 2e36 2c2d 3130 3733 2e33 9C1550.6,-1073.3\n+0001c7c0: 3820 3136 3233 2e37 332c 2d31 3034 322e 8 1623.73,-1042.\n+0001c7d0: 3532 2031 3635 352c 2d39 3835 2e39 3220 52 1655,-985.92 \n+0001c7e0: 3136 3734 2e32 392c 2d39 3531 2e30 3120 1674.29,-951.01 \n+0001c7f0: 3136 3638 2e30 392c 2d39 3333 2e38 3620 1668.09,-933.86 \n+0001c800: 3136 3535 2c2d 3839 362e 3138 2031 3539 1655,-896.18 159\n+0001c810: 322e 3933 2c2d 3731 372e 3437 2031 3532 2.93,-717.47 152\n+0001c820: 332e 3831 2c2d 3638 392e 3133 2031 3336 3.81,-689.13 136\n+0001c830: 382c 2d35 3831 2e38 3320 3133 3437 2e34 8,-581.83 1347.4\n+0001c840: 382c 2d35 3637 2e37 2031 3332 322e 3237 8,-567.7 1322.27\n+0001c850: 2c2d 3535 352e 3134 2031 3330 322e 3833 ,-555.14 1302.83\n+0001c860: 2c2d 3534 362e 3335 222f 3e0a 3c70 6f6c ,-546.35\"/>.<pol\n+0001c870: 7967 6f6e 2066 696c 6c3d 2223 3238 3266 ygon fill=\"#282f\n+0001c880: 6363 2220 7374 726f 6b65 3d22 2332 3832 cc\" stroke=\"#282\n+0001c890: 6663 6322 2070 6f69 6e74 733d 2231 3330 fcc\" points=\"130\n+0001c8a0: 342e 3038 2c2d 3534 332e 3038 2031 3239 4.08,-543.08 129\n+0001c8b0: 332e 3532 2c2d 3534 322e 3233 2031 3330 3.52,-542.23 130\n+0001c8c0: 312e 3235 2c2d 3534 392e 3438 2031 3330 1.25,-549.48 130\n+0001c8d0: 342e 3038 2c2d 3534 332e 3038 222f 3e0a 4.08,-543.08\"/>.\n+0001c8e0: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+0001c8f0: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+0001c900: 7072 6570 726f 6365 7373 2623 3435 3b26 preprocess-&\n+0001c910: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0001c920: 6f6d 6163 735f 6f70 7469 6f6e 7320 2d2d omacs_options --\n+0001c930: 3e0a 3c67 2069 643d 2265 6467 6531 3933 >.<g id=\"edge193\n+0001c940: 2220 636c 6173 733d 2265 6467 6522 3e0a \" class=\"edge\">.\n+0001c950: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 <title>module_sr\n+0001c960: 635f 6772 6f6d 6163 735f 676d 7870 7265 c_gromacs_gmxpre\n+0001c970: 7072 6f63 6573 7326 2334 353b 2667 743b process->\n+0001c980: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001c990: 6373 5f6f 7074 696f 6e73 3c2f 7469 746c cs_options</titl\n+0001c9a0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+0001c9b0: 6f6e 6522 2073 7472 6f6b 653d 2223 3238 one\" stroke=\"#28\n+0001c9c0: 3266 6363 2220 7374 726f 6b65 2d64 6173 2fcc\" stroke-das\n+0001c9d0: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+0001c9e0: 4d31 3531 342e 3133 2c2d 3130 3839 2e33 M1514.13,-1089.3\n+0001c9f0: 3343 3135 3532 2e33 342c 2d31 3038 312e 3C1552.34,-1081.\n+0001ca00: 3634 2031 3630 382e 3632 2c2d 3130 3638 64 1608.62,-1068\n+0001ca10: 2e32 3520 3136 3535 2c2d 3130 3438 2e37 .25 1655,-1048.7\n+0001ca20: 3920 3136 3736 2e34 382c 2d31 3033 392e 9 1676.48,-1039.\n+0001ca30: 3738 2031 3637 372e 3939 2c2d 3130 3239 78 1677.99,-1029\n+0001ca40: 2e35 3620 3137 3030 2c2d 3130 3231 2e39 .56 1700,-1021.9\n+0001ca50: 3220 3138 3136 2e34 342c 2d39 3831 2e34 2 1816.44,-981.4\n+0001ca60: 3820 3138 3638 2e31 2c2d 3130 3437 2e32 8 1868.1,-1047.2\n+0001ca70: 3920 3139 3735 2c2d 3938 352e 3932 2032 9 1975,-985.92 2\n+0001ca80: 3039 362e 3236 2c2d 3931 362e 3331 2032 096.26,-916.31 2\n+0001ca90: 3132 322e 3639 2c2d 3836 382e 3031 2032 122.69,-868.01 2\n+0001caa0: 3136 342c 2d37 3334 2e34 3420 3231 3939 164,-734.44 2199\n+0001cab0: 2e34 312c 2d36 3139 2e39 3520 3231 3232 .41,-619.95 2122\n+0001cac0: 2e30 322c 2d34 3830 2e36 3320 3230 3839 .02,-480.63 2089\n+0001cad0: 2c2d 3432 382e 3538 222f 3e0a 3c70 6f6c ,-428.58\"/>.<pol\n+0001cae0: 7967 6f6e 2066 696c 6c3d 2223 3238 3266 ygon fill=\"#282f\n+0001caf0: 6363 2220 7374 726f 6b65 3d22 2332 3832 cc\" stroke=\"#282\n+0001cb00: 6663 6322 2070 6f69 6e74 733d 2232 3039 fcc\" points=\"209\n+0001cb10: 312e 3736 2c2d 3432 362e 3420 3230 3833 1.76,-426.4 2083\n+0001cb20: 2e33 392c 2d34 3139 2e39 3120 3230 3835 .39,-419.91 2085\n+0001cb30: 2e38 382c 2d34 3330 2e32 3120 3230 3931 .88,-430.21 2091\n+0001cb40: 2e37 362c 2d34 3236 2e34 222f 3e0a 3c2f .76,-426.4\"/>.</\n+0001cb50: 673e 0a3c 212d 2d20 6d6f 6475 6c65 5f73 g>.<!-- module_s\n+0001cb60: 7263 5f67 726f 6d61 6373 5f67 6d78 7072 rc_gromacs_gmxpr\n+0001cb70: 6570 726f 6365 7373 2623 3435 3b26 6774 eprocess->\n+0001cb80: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0001cb90: 6163 735f 6669 6c65 696f 202d 2d3e 0a3c acs_fileio -->.<\n+0001cba0: 6720 6964 3d22 6564 6765 3138 3022 2063 g id=\"edge180\" c\n+0001cbb0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n+0001cbc0: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+0001cbd0: 726f 6d61 6373 5f67 6d78 7072 6570 726f romacs_gmxprepro\n+0001cbe0: 6365 7373 2623 3435 3b26 6774 3b6d 6f64 cess->mod\n+0001cbf0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001cc00: 6669 6c65 696f 3c2f 7469 746c 653e 0a3c fileio.<\n+0001cc10: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0001cc20: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+0001cc30: 2220 643d 224d 3134 3132 2c2d 3130 3935 \" d=\"M1412,-1095\n+0001cc40: 2e38 3443 3132 3733 2e39 322c 2d31 3039 .84C1273.92,-109\n+0001cc50: 322e 3038 2039 3238 2e39 362c 2d31 3037 2.08 928.96,-107\n+0001cc60: 392e 3739 2038 3138 2c2d 3130 3438 2e37 9.79 818,-1048.7\n+0001cc70: 3920 3734 362e 3932 2c2d 3130 3238 2e39 9 746.92,-1028.9\n+0001cc80: 3320 3637 302c 2d31 3034 372e 3239 2036 3 670,-1047.29 6\n+0001cc90: 3730 2c2d 3937 332e 3439 2036 3730 2c2d 70,-973.49 670,-\n+0001cca0: 3937 332e 3439 2036 3730 2c2d 3937 332e 973.49 670,-973.\n+0001ccb0: 3439 2036 3730 2c2d 3930 382e 3632 2036 49 670,-908.62 6\n+0001ccc0: 3730 2c2d 3834 342e 3320 3638 322e 3734 70,-844.3 682.74\n+0001ccd0: 2c2d 3832 372e 3139 2037 3133 2c2d 3737 ,-827.19 713,-77\n+0001cce0: 302e 3434 2037 3232 2e36 372c 2d37 3532 0.44 722.67,-752\n+0001ccf0: 2e33 3120 3732 392e 3432 2c2d 3735 302e .31 729.42,-750.\n+0001cd00: 3638 2037 3432 2c2d 3733 342e 3434 2037 68 742,-734.44 7\n+0001cd10: 3531 2e31 322c 2d37 3232 2e36 3720 3735 51.12,-722.67 75\n+0001cd20: 302e 3633 2c2d 3731 372e 3138 2037 3632 0.63,-717.18 762\n+0001cd30: 2c2d 3730 372e 3537 2037 3831 2e31 322c ,-707.57 781.12,\n+0001cd40: 2d36 3931 2e34 3320 3830 362e 3533 2c2d -691.43 806.53,-\n+0001cd50: 3637 382e 3833 2038 3236 2e32 362c 2d36 678.83 826.26,-6\n+0001cd60: 3730 2e35 3322 2f3e 0a3c 706f 6c79 676f 70.53\"/>.....module_\n+0001ce50: 7372 635f 6772 6f6d 6163 735f 676d 7870 src_gromacs_gmxp\n+0001ce60: 7265 7072 6f63 6573 7326 2334 353b 2667 reprocess-&g\n+0001ce70: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001ce80: 6d61 6373 5f69 6d64 3c2f 7469 746c 653e macs_imd\n+0001ce90: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ......mo\n+0001d330: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001d340: 5f67 6d78 7072 6570 726f 6365 7373 2623 _gmxpreprocess&#\n+0001d350: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0001d360: 635f 6772 6f6d 6163 735f 6c69 7374 6564 c_gromacs_listed\n+0001d370: 5f66 6f72 6365 733c 2f74 6974 6c65 3e0a _forces.\n+0001d380: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....mod\n+0001d6a0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001d6b0: 676d 7870 7265 7072 6f63 6573 7326 2334 gmxpreprocess\n+0001d6c0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+0001d6d0: 5f67 726f 6d61 6373 5f65 7761 6c64 3c2f _gromacs_ewald</\n+0001d6e0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+0001d6f0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+0001d700: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n+0001d710: 2d64 6173 6861 7272 6179 3d22 352c 3222 -dasharray=\"5,2\"\n+0001d720: 2064 3d22 4d31 3532 382e 3439 2c2d 3130 d=\"M1528.49,-10\n+0001d730: 3936 2e37 3143 3136 3332 2e38 332c 2d31 96.71C1632.83,-1\n+0001d740: 3039 332e 3431 2031 3835 352e 3132 2c2d 093.41 1855.12,-\n+0001d750: 3130 3735 2e34 3620 3230 3135 2c2d 3938 1075.46 2015,-98\n+0001d760: 352e 3932 2032 3035 302e 3931 2c2d 3936 5.92 2050.91,-96\n+0001d770: 352e 3831 2032 3035 352e 3933 2c2d 3935 5.81 2055.93,-95\n+0001d780: 342e 3036 2032 3038 332c 2d39 3233 2e30 4.06 2083,-923.0\n+0001d790: 3520 3232 3233 2e32 312c 2d37 3632 2e34 5 2223.21,-762.4\n+0001d7a0: 3220 3232 3430 2e39 2c2d 3636 332e 3836 2 2240.9,-663.86\n+0001d7b0: 2032 3139 332c 2d34 3536 2e30 3920 3231 2193,-456.09 21\n+0001d7c0: 3836 2e30 342c 2d34 3235 2e39 3220 3231 86.04,-425.92 21\n+0001d7d0: 3836 2e33 322c 2d34 3133 2e35 3920 3231 86.32,-413.59 21\n+0001d7e0: 3633 2c2d 3339 332e 3232 2032 3133 312e 63,-393.22 2131.\n+0001d7f0: 3338 2c2d 3336 352e 3620 3230 3833 2e38 38,-365.6 2083.8\n+0001d800: 352c 2d33 3533 2e37 2032 3035 302e 3539 5,-353.7 2050.59\n+0001d810: 2c2d 3334 382e 3539 222f 3e0a 3c70 6f6c ,-348.59\"/>.<pol\n+0001d820: 7967 6f6e 2066 696c 6c3d 2223 3238 3266 ygon fill=\"#282f\n+0001d830: 6363 2220 7374 726f 6b65 3d22 2332 3832 cc\" stroke=\"#282\n+0001d840: 6663 6322 2070 6f69 6e74 733d 2232 3035 fcc\" points=\"205\n+0001d850: 302e 3731 2c2d 3334 352e 3037 2032 3034 0.71,-345.07 204\n+0001d860: 302e 3332 2c2d 3334 372e 3136 2032 3034 0.32,-347.16 204\n+0001d870: 392e 3734 2c2d 3335 322e 3031 2032 3035 9.74,-352.01 205\n+0001d880: 302e 3731 2c2d 3334 352e 3037 222f 3e0a 0.71,-345.07\"/>.\n+0001d890: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+0001d8a0: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+0001d8b0: 7072 6570 726f 6365 7373 2623 3435 3b26 preprocess-&\n+0001d8c0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+0001d8d0: 6f6d 6163 735f 6170 706c 6965 645f 666f omacs_applied_fo\n+0001d8e0: 7263 6573 5f61 7768 202d 2d3e 0a3c 6720 rces_awh -->.<g \n+0001d8f0: 6964 3d22 6564 6765 3138 3522 2063 6c61 id=\"edge185\" cla\n+0001d900: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n+0001d910: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n+0001d920: 6d61 6373 5f67 6d78 7072 6570 726f 6365 macs_gmxpreproce\n+0001d930: 7373 2623 3435 3b26 6774 3b6d 6f64 756c ss->modul\n+0001d940: 655f 7372 635f 6772 6f6d 6163 735f 6170 e_src_gromacs_ap\n+0001d950: 706c 6965 645f 666f 7263 6573 5f61 7768 plied_forces_awh\n+0001d960: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ...<\n+0001da90: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>...\n+0001db00: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001db10: 6373 5f67 6d78 7072 6570 726f 6365 7373 cs_gmxpreprocess\n+0001db20: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0001db30: 7372 635f 7465 7374 7574 696c 733c 2f74 src_testutils</t\n+0001db40: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n+0001db50: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n+0001db60: 7265 6422 2064 3d22 4d31 3532 382e 3032 red\" d=\"M1528.02\n+0001db70: 2c2d 3130 3936 2e30 3543 3137 3237 2e33 ,-1096.05C1727.3\n+0001db80: 392c 2d31 3039 312e 3737 2032 3337 342e 9,-1091.77 2374.\n+0001db90: 312c 2d31 3037 352e 3834 2032 3430 392c 1,-1075.84 2409,\n+0001dba0: 2d31 3034 382e 3739 2032 3436 342e 3733 -1048.79 2464.73\n+0001dbb0: 2c2d 3130 3035 2e36 2032 3437 322e 3235 ,-1005.6 2472.25\n+0001dbc0: 2c2d 3931 332e 3435 2032 3437 322e 3537 ,-913.45 2472.57\n+0001dbd0: 2c2d 3837 302e 3537 222f 3e0a 3c70 6f6c ,-870.57\"/>.<pol\n+0001dbe0: 7967 6f6e 2066 696c 6c3d 2272 6564 2220 ygon fill=\"red\" \n+0001dbf0: 7374 726f 6b65 3d22 7265 6422 2070 6f69 stroke=\"red\" poi\n+0001dc00: 6e74 733d 2232 3437 362e 3037 2c2d 3837 nts=\"2476.07,-87\n+0001dc10: 302e 3331 2032 3437 322e 3531 2c2d 3836 0.31 2472.51,-86\n+0001dc20: 302e 3333 2032 3436 392e 3037 2c2d 3837 0.33 2469.07,-87\n+0001dc30: 302e 3335 2032 3437 362e 3037 2c2d 3837 0.35 2476.07,-87\n+0001dc40: 302e 3331 222f 3e0a 3c2f 673e 0a3c 212d 0.31\"/>.</g>.<!-\n+0001dc50: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+0001dc60: 6d61 6373 5f70 756c 6c69 6e67 2623 3435 macs_pulling-\n+0001dc70: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+0001dc80: 6772 6f6d 6163 735f 676d 786c 6962 202d gromacs_gmxlib -\n+0001dc90: 2d3e 0a3c 6720 6964 3d22 6564 6765 3139 ->.<g id=\"edge19\n+0001dca0: 3922 2063 6c61 7373 3d22 6564 6765 223e 9\" class=\"edge\">\n+0001dcb0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+0001dcc0: 7263 5f67 726f 6d61 6373 5f70 756c 6c69 rc_gromacs_pulli\n+0001dcd0: 6e67 2623 3435 3b26 6774 3b6d 6f64 756c ng->modul\n+0001dce0: 655f 7372 635f 6772 6f6d 6163 735f 676d e_src_gromacs_gm\n+0001dcf0: 786c 6962 3c2f 7469 746c 653e 0a3c 7061 xlib.\n+0001dde0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .\n+0001de50: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....modul\n+0001e280: 655f 7372 635f 6772 6f6d 6163 735f 7075 e_src_gromacs_pu\n+0001e290: 6c6c 696e 6726 2334 353b 2667 743b 6d6f lling->mo\n+0001e2a0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001e2b0: 5f63 6f6d 6d61 6e64 6c69 6e65 3c2f 7469 _commandline</ti\n+0001e2c0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+0001e2d0: 226e 6f6e 6522 2073 7472 6f6b 653d 2262 \"none\" stroke=\"b\n+0001e2e0: 6c61 636b 2220 7374 726f 6b65 2d64 6173 lack\" stroke-das\n+0001e2f0: 6861 7272 6179 3d22 352c 3222 2064 3d22 harray=\"5,2\" d=\"\n+0001e300: 4d37 3839 2e31 392c 2d34 3139 2e37 3643 M789.19,-419.76C\n+0001e310: 3831 312e 3432 2c2d 3435 372e 3232 2038 811.42,-457.22 8\n+0001e320: 3831 2e30 382c 2d35 3734 2e35 3220 3933 81.08,-574.52 93\n+0001e330: 392c 2d36 3731 2e35 3720 3934 342e 3339 9,-671.57 944.39\n+0001e340: 2c2d 3638 302e 3539 2039 3530 2e33 352c ,-680.59 950.35,\n+0001e350: 2d36 3930 2e35 3620 3935 352e 3436 2c2d -690.56 955.46,-\n+0001e360: 3639 392e 3039 222f 3e0a 3c70 6f6c 7967 699.09\"/>.<polyg\n+0001e370: 6f6e 2066 696c 6c3d 2262 6c61 636b 2220 on fill=\"black\" \n+0001e380: 7374 726f 6b65 3d22 626c 6163 6b22 2070 stroke=\"black\" p\n+0001e390: 6f69 6e74 733d 2239 3532 2e34 362c 2d37 oints=\"952.46,-7\n+0001e3a0: 3030 2e38 3920 3936 302e 362c 2d37 3037 00.89 960.6,-707\n+0001e3b0: 2e36 3720 3935 382e 3436 2c2d 3639 372e .67 958.46,-697.\n+0001e3c0: 3239 2039 3532 2e34 362c 2d37 3030 2e38 29 952.46,-700.8\n+0001e3d0: 3922 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 9\"/>.</g>.<!-- m\n+0001e3e0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001e3f0: 735f 7075 6c6c 696e 6726 2334 353b 2667 s_pulling-&g\n+0001e400: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001e410: 6d61 6373 5f6d 646c 6962 202d 2d3e 0a3c macs_mdlib -->.<\n+0001e420: 6720 6964 3d22 6564 6765 3230 3022 2063 g id=\"edge200\" c\n+0001e430: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.<ti\n+0001e440: 746c 653e 6d6f 6475 6c65 5f73 7263 5f67 tle>module_src_g\n+0001e450: 726f 6d61 6373 5f70 756c 6c69 6e67 2623 romacs_pulling&#\n+0001e460: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+0001e470: 635f 6772 6f6d 6163 735f 6d64 6c69 623c c_gromacs_mdlib<\n+0001e480: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+0001e490: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+0001e4a0: 3d22 2362 6662 6662 6622 2064 3d22 4d37 =\"#bfbfbf\" d=\"M7\n+0001e4b0: 3531 2e33 342c 2d34 3039 2e37 3343 3639 51.34,-409.73C69\n+0001e4c0: 362e 3136 2c2d 3431 342e 3136 2035 3833 6.16,-414.16 583\n+0001e4d0: 2e36 392c 2d34 3236 2e36 3720 3536 302c .69,-426.67 560,\n+0001e4e0: 2d34 3536 2e30 3920 3531 362e 3332 2c2d -456.09 516.32,-\n+0001e4f0: 3531 302e 3333 2036 3536 2e38 312c 2d36 510.33 656.81,-6\n+0001e500: 3833 2e32 3220 3730 342c 2d37 3334 2e34 83.22 704,-734.4\n+0001e510: 3420 3733 312e 3637 2c2d 3736 342e 3437 4 731.67,-764.47\n+0001e520: 2037 3430 2e32 392c 2d37 3730 2e34 2037 740.29,-770.4 7\n+0001e530: 3731 2c2d 3739 372e 3331 2037 3930 2c2d 71,-797.31 790,-\n+0001e540: 3831 332e 3937 2037 3936 2e30 392c 2d38 813.97 796.09,-8\n+0001e550: 3136 2e35 3520 3831 352c 2d38 3333 2e33 16.55 815,-833.3\n+0001e560: 3120 3832 372e 3931 2c2d 3834 342e 3735 1 827.91,-844.75\n+0001e570: 2038 3237 2e33 312c 2d38 3533 2e30 3120 827.31,-853.01 \n+0001e580: 3834 332c 2d38 3630 2e31 3820 3932 392e 843,-860.18 929.\n+0001e590: 3233 2c2d 3839 392e 3539 2031 3232 302e 23,-899.59 1220.\n+0001e5a0: 3835 2c2d 3930 362e 3933 2031 3332 362e 85,-906.93 1326.\n+0001e5b0: 3433 2c2d 3930 382e 3322 2f3e 0a3c 706f 43,-908.3\"/>.<po\n+0001e5c0: 6c79 676f 6e20 6669 6c6c 3d22 2362 6662 lygon fill=\"#bfb\n+0001e5d0: 6662 6622 2073 7472 6f6b 653d 2223 6266 fbf\" stroke=\"#bf\n+0001e5e0: 6266 6266 2220 706f 696e 7473 3d22 3133 bfbf\" points=\"13\n+0001e5f0: 3236 2e36 2c2d 3931 312e 3820 3133 3336 26.6,-911.8 1336\n+0001e600: 2e36 342c 2d39 3038 2e34 3220 3133 3236 .64,-908.42 1326\n+0001e610: 2e36 382c 2d39 3034 2e38 2031 3332 362e .68,-904.8 1326.\n+0001e620: 362c 2d39 3131 2e38 222f 3e0a 3c2f 673e 6,-911.8\"/>.</g>\n+0001e630: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 .<!-- module_src\n+0001e640: 5f67 726f 6d61 6373 5f70 756c 6c69 6e67 _gromacs_pulling\n+0001e650: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0001e660: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n+0001e670: 696f 202d 2d3e 0a3c 6720 6964 3d22 6564 io -->.<g id=\"ed\n+0001e680: 6765 3139 3822 2063 6c61 7373 3d22 6564 ge198\" class=\"ed\n+0001e690: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+0001e6a0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f70 le_src_gromacs_p\n+0001e6b0: 756c 6c69 6e67 2623 3435 3b26 6774 3b6d ulling->m\n+0001e6c0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001e6d0: 735f 6669 6c65 696f 3c2f 7469 746c 653e s_fileio\n+0001e6e0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ....\n+0001e850: 0a3c 6720 6964 3d22 6564 6765 3139 3522 ..<\n+0001e870: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+0001e880: 5f67 726f 6d61 6373 5f70 756c 6c69 6e67 _gromacs_pulling\n+0001e890: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0001e8a0: 7372 635f 6772 6f6d 6163 735f 646f 6d64 src_gromacs_domd\n+0001e8b0: 6563 3c2f 7469 746c 653e 0a3c 7061 7468 ec......mod\n+0001ebc0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+0001ebd0: 7365 6c65 6374 696f 6e26 2334 353b 2667 selection-&g\n+0001ebe0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001ebf0: 6d61 6373 5f72 616e 646f 6d3c 2f74 6974 macs_random</tit\n+0001ec00: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+0001ec10: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n+0001ec20: 6363 6332 3822 2073 7472 6f6b 652d 6461 ccc28\" stroke-da\n+0001ec30: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n+0001ec40: 224d 3231 3134 2e30 312c 2d37 3037 2e35 \"M2114.01,-707.5\n+0001ec50: 4332 3131 372e 3539 2c2d 3639 372e 3836 C2117.59,-697.86\n+0001ec60: 2032 3132 322e 312c 2d36 3834 2e31 2032 2122.1,-684.1 2\n+0001ec70: 3132 342c 2d36 3731 2e35 3720 3231 3235 124,-671.57 2125\n+0001ec80: 2e37 392c 2d36 3539 2e37 3620 3231 3234 .79,-659.76 2124\n+0001ec90: 2e33 382c 2d36 3536 2e36 3420 3231 3234 .38,-656.64 2124\n+0001eca0: 2c2d 3634 342e 3720 3231 3231 2e32 362c ,-644.7 2121.26,\n+0001ecb0: 2d35 3538 2e34 3620 3231 3436 2e32 342c -558.46 2146.24,\n+0001ecc0: 2d35 3038 2e38 3920 3230 3738 2c2d 3435 -508.89 2078,-45\n+0001ecd0: 362e 3039 2032 3036 342e 3838 2c2d 3434 6.09 2064.88,-44\n+0001ece0: 352e 3934 2031 3537 302e 362c 2d34 3138 5.94 1570.6,-418\n+0001ecf0: 2e33 3620 3134 3137 2e36 342c 2d34 3130 .36 1417.64,-410\n+0001ed00: 2e30 3622 2f3e 0a3c 706f 6c79 676f 6e20 .06\"/>.<polygon \n+0001ed10: 6669 6c6c 3d22 2332 6363 6332 3822 2073 fill=\"#2ccc28\" s\n+0001ed20: 7472 6f6b 653d 2223 3263 6363 3238 2220 troke=\"#2ccc28\" \n+0001ed30: 706f 696e 7473 3d22 3134 3137 2e34 2c2d points=\"1417.4,-\n+0001ed40: 3430 362e 3534 2031 3430 372e 3233 2c2d 406.54 1407.23,-\n+0001ed50: 3430 392e 3439 2031 3431 372e 3033 2c2d 409.49 1417.03,-\n+0001ed60: 3431 332e 3533 2031 3431 372e 342c 2d34 413.53 1417.4,-4\n+0001ed70: 3036 2e35 3422 2f3e 0a3c 2f67 3e0a 3c21 06.54\"/>.</g>.<!\n+0001ed80: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+0001ed90: 6f6d 6163 735f 7365 6c65 6374 696f 6e26 omacs_selection&\n+0001eda0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0001edb0: 7263 5f67 726f 6d61 6373 5f6f 7074 696f rc_gromacs_optio\n+0001edc0: 6e73 202d 2d3e 0a3c 6720 6964 3d22 6564 ns -->.<g id=\"ed\n+0001edd0: 6765 3230 3322 2063 6c61 7373 3d22 6564 ge203\" class=\"ed\n+0001ede0: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+0001edf0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f73 le_src_gromacs_s\n+0001ee00: 656c 6563 7469 6f6e 2623 3435 3b26 6774 election->\n+0001ee10: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0001ee20: 6163 735f 6f70 7469 6f6e 733c 2f74 6974 acs_options</tit\n+0001ee30: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+0001ee40: 6e6f 6e65 2220 7374 726f 6b65 3d22 2332 none\" stroke=\"#2\n+0001ee50: 3832 6663 6322 2073 7472 6f6b 652d 6461 82fcc\" stroke-da\n+0001ee60: 7368 6172 7261 793d 2235 2c32 2220 643d sharray=\"5,2\" d=\n+0001ee70: 224d 3231 3132 2e30 312c 2d37 3037 2e33 \"M2112.01,-707.3\n+0001ee80: 3543 3231 3134 2e31 362c 2d36 3937 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6f6d 6163 735f 6f6e 6c69 src_gromacs_onli\n+0001f060: 6e65 6865 6c70 3c2f 7469 746c 653e 0a3c nehelp.<\n+0001f070: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0001f080: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+0001f090: 2220 643d 224d 3231 3030 2e35 2c2d 3730 \" d=\"M2100.5,-70\n+0001f0a0: 372e 3639 4332 3039 342e 3938 2c2d 3639 7.69C2094.98,-69\n+0001f0b0: 392e 3638 2032 3038 372e 3634 2c2d 3638 9.68 2087.64,-68\n+0001f0c0: 392e 3035 2032 3038 312e 3234 2c2d 3637 9.05 2081.24,-67\n+0001f0d0: 392e 3738 222f 3e0a 3c70 6f6c 7967 6f6e 9.78\"/>..\n+0001f150: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...\n+0001f390: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001f3a0: 6373 5f69 6d64 2623 3435 3b26 6774 3b6d cs_imd->m\n+0001f3b0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001f3c0: 735f 6d64 7275 6e75 7469 6c69 7479 3c2f s_mdrunutility</\n+0001f3d0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+0001f3e0: 6c3d 226e 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2070 roke=\"#282fcc\" p\n+0001f4d0: 6f69 6e74 733d 2237 3031 2e32 332c 2d35 oints=\"701.23,-5\n+0001f4e0: 3735 2e33 3120 3730 392e 3539 2c2d 3538 75.31 709.59,-58\n+0001f4f0: 312e 3831 2037 3037 2e31 312c 2d35 3731 1.81 707.11,-571\n+0001f500: 2e35 3120 3730 312e 3233 2c2d 3537 352e .51 701.23,-575.\n+0001f510: 3331 222f 3e0a 3c2f 673e 0a3c 212d 2d20 31\"/>.</g>.<!-- \n+0001f520: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001f530: 6373 5f69 6d64 2623 3435 3b26 6774 3b6d cs_imd->m\n+0001f540: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001f550: 735f 6d64 7479 7065 7320 2d2d 3e0a 3c67 s_mdtypes -->.<g\n+0001f560: 2069 643d 2265 6467 6532 3131 2220 636c id=\"edge211\" cl\n+0001f570: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n+0001f580: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n+0001f590: 6f6d 6163 735f 696d 6426 2334 353b 2667 omacs_imd-&g\n+0001f5a0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+0001f5b0: 6d61 6373 5f6d 6474 7970 6573 3c2f 7469 macs_mdtypes</ti\n+0001f5c0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+0001f5d0: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+0001f5e0: 6266 6266 6266 2220 643d 224d 3234 352e bfbfbf\" d=\"M245.\n+0001f5f0: 3035 2c2d 3232 392e 3839 4332 3334 2e37 05,-229.89C234.7\n+0001f600: 342c 2d32 3339 2e30 3620 3232 302e 3532 4,-239.06 220.52\n+0001f610: 2c2d 3235 322e 3939 2032 3131 2c2d 3236 ,-252.99 211,-26\n+0001f620: 372e 3438 2031 3631 2e31 392c 2d33 3433 7.48 161.19,-343\n+0001f630: 2e33 2031 3634 2e31 312c 2d33 3730 2e38 .3 164.11,-370.8\n+0001f640: 3820 3133 332c 2d34 3536 2e30 3920 3731 8 133,-456.09 71\n+0001f650: 2e33 392c 2d36 3234 2e38 3520 3935 2e34 .39,-624.85 95.4\n+0001f660: 312c 2d36 3836 2e39 3520 3134 332c 2d38 1,-686.95 143,-8\n+0001f670: 3630 2e31 3820 3135 302e 3937 2c2d 3838 60.18 150.97,-88\n+0001f680: 392e 3138 2031 3434 2e34 2c2d 3930 342e 9.18 144.4,-904.\n+0001f690: 3432 2031 3638 2c2d 3932 332e 3035 2032 42 168,-923.05 2\n+0001f6a0: 3131 2e33 392c 2d39 3537 2e33 2033 3732 11.39,-957.3 372\n+0001f6b0: 2e32 352c 2d39 3637 2e33 3720 3435 332e .25,-967.37 453.\n+0001f6c0: 3836 2c2d 3937 302e 3322 2f3e 0a3c 706f 86,-970.3\"/>.<po\n+0001f6d0: 6c79 676f 6e20 6669 6c6c 3d22 2362 6662 lygon fill=\"#bfb\n+0001f6e0: 6662 6622 2073 7472 6f6b 653d 2223 6266 fbf\" stroke=\"#bf\n+0001f6f0: 6266 6266 2220 706f 696e 7473 3d22 3435 bfbf\" points=\"45\n+0001f700: 332e 3737 2c2d 3937 332e 3820 3436 332e 3.77,-973.8 463.\n+0001f710: 3838 2c2d 3937 302e 3634 2034 3534 2c2d 88,-970.64 454,-\n+0001f720: 3936 362e 3831 2034 3533 2e37 372c 2d39 966.81 453.77,-9\n+0001f730: 3733 2e38 222f 3e0a 3c2f 673e 0a3c 212d 73.8\"/>.</g>.<!-\n+0001f740: 2d20 6d6f 6475 6c65 5f73 7263 5f67 726f - module_src_gro\n+0001f750: 6d61 6373 5f69 6d64 2623 3435 3b26 6774 macs_imd->\n+0001f760: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+0001f770: 6163 735f 636f 6d6d 616e 646c 696e 6520 acs_commandline \n+0001f780: 2d2d 3e0a 3c67 2069 643d 2265 6467 6532 -->.<g id=\"edge2\n+0001f790: 3035 2220 636c 6173 733d 2265 6467 6522 05\" class=\"edge\"\n+0001f7a0: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n+0001f7b0: 7372 635f 6772 6f6d 6163 735f 696d 6426 src_gromacs_imd&\n+0001f7c0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+0001f7d0: 7263 5f67 726f 6d61 6373 5f63 6f6d 6d61 rc_gromacs_comma\n+0001f7e0: 6e64 6c69 6e65 3c2f 7469 746c 653e 0a3c ndline.<\n+0001f7f0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+0001f800: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n+0001f810: 7374 726f 6b65 2d64 6173 6861 7272 6179 stroke-dasharray\n+0001f820: 3d22 352c 3222 2064 3d22 4d32 3834 2e37 =\"5,2\" d=\"M284.7\n+0001f830: 312c 2d32 3230 2e34 3443 3337 302e 3037 1,-220.44C370.07\n+0001f840: 2c2d 3232 352e 3134 2036 3335 2e34 2c2d ,-225.14 635.4,-\n+0001f850: 3234 312e 3439 2037 3137 2c2d 3236 372e 241.49 717,-267.\n+0001f860: 3438 2037 3731 2e33 392c 2d32 3834 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3739 2032 3637 2c2d 3430 ,-342.79 267,-40\n+0001fa30: 372e 3636 2032 3637 2c2d 3430 372e 3636 7.66 267,-407.66\n+0001fa40: 2032 3637 2c2d 3430 372e 3636 2032 3637 267,-407.66 267\n+0001fa50: 2c2d 3435 332e 3335 2033 3033 2e32 312c ,-453.35 303.21,\n+0001fa60: 2d34 3532 2e32 2033 3337 2c2d 3438 322e -452.2 337,-482.\n+0001fa70: 3936 2035 3036 2e35 322c 2d36 3337 2e33 96 506.52,-637.3\n+0001fa80: 3120 3535 362e 3938 2c2d 3636 372e 3536 1 556.98,-667.56\n+0001fa90: 2037 3436 2c2d 3739 372e 3331 2037 3731 746,-797.31 771\n+0001faa0: 2e33 332c 2d38 3134 2e37 2037 3832 2e35 .33,-814.7 782.5\n+0001fab0: 362c 2d38 3132 2e33 3420 3830 352c 2d38 6,-812.34 805,-8\n+0001fac0: 3333 2e33 3120 3831 352e 3639 2c2d 3834 33.31 815.69,-84\n+0001fad0: 332e 3320 3831 312e 3332 2c2d 3835 322e 3.3 811.32,-852.\n+0001fae0: 3839 2038 3234 2c2d 3836 302e 3138 2038 89 824,-860.18 8\n+0001faf0: 3637 2e36 372c 2d38 3835 2e32 3820 3132 67.67,-885.28 12\n+0001fb00: 3130 2e34 2c2d 3930 312e 3831 2031 3332 10.4,-901.81 132\n+0001fb10: 362e 3638 2c2d 3930 362e 3933 222f 3e0a 6.68,-906.93\"/>.\n+0001fb20: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ....\n+0001fc00: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+0001fc10: 6373 5f69 6d64 2623 3435 3b26 6774 3b6d cs_imd->m\n+0001fc20: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+0001fc30: 735f 6669 6c65 696f 3c2f 7469 746c 653e s_fileio\n+0001fc40: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..<\n+0001fcd0: 706f 6c79 676f 6e20 6669 6c6c 3d22 2362 polygon fill=\"#b\n+0001fce0: 6662 6662 6622 2073 7472 6f6b 653d 2223 fbfbf\" stroke=\"#\n+0001fcf0: 6266 6266 6266 2220 706f 696e 7473 3d22 bfbfbf\" points=\"\n+0001fd00: 3835 332e 3935 2c2d 3633 342e 3532 2038 853.95,-634.52 8\n+0001fd10: 3537 2e33 2c2d 3634 342e 3537 2038 3630 57.3,-644.57 860\n+0001fd20: 2e39 352c 2d36 3334 2e36 3320 3835 332e .95,-634.63 853.\n+0001fd30: 3935 2c2d 3633 342e 3532 222f 3e0a 3c2f 95,-634.52\"/>....module\n+0001fdb0: 5f73 7263 5f67 726f 6d61 6373 5f69 6d64 _src_gromacs_imd\n+0001fdc0: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+0001fdd0: 7372 635f 6772 6f6d 6163 735f 646f 6d64 src_gromacs_domd\n+0001fde0: 6563 3c2f 7469 746c 653e 0a3c 7061 7468 ec....<\n+0001ff30: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+0001ff40: 726f 6d61 6373 5f65 6e65 7267 7961 6e61 romacs_energyana\n+0001ff50: 6c79 7369 7320 2d2d 3e0a 3c67 2069 643d lysis -->..mo\n+0001ff80: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+0001ff90: 5f65 6e65 7267 7961 6e61 6c79 7369 733c _energyanalysis<\n+0001ffa0: 2f74 6974 6c65 3e0a 3c67 2069 643d 2261 /title>.<g id=\"a\n+0001ffb0: 5f6e 6f64 6533 3822 3e3c 6120 786c 696e _node38\"><a xlin\n+0001ffc0: 6b3a 6872 6566 3d22 6772 6f75 705f 5f6d k:href=\"group__m\n+0001ffd0: 6f64 756c 655f 5f65 6e65 7267 7961 6e61 odule__energyana\n+0001ffe0: 6c79 7369 732e 7868 746d 6c22 2074 6172 lysis.xhtml\" tar\n+0001fff0: 6765 743d 225f 746f 7022 2078 6c69 6e6b get=\"_top\" xlink\n+00020000: 3a74 6974 6c65 3d22 656e 6572 6779 616e :title=\"energyan\n+00020010: 616c 7973 6973 223e 0a3c 656c 6c69 7073 alysis\">.<ellips\n+00020020: 6520 6669 6c6c 3d22 2366 6663 6363 6322 e fill=\"#ffcccc\"\n+00020030: 2073 7472 6f6b 653d 2262 6c61 636b 2220 stroke=\"black\" \n+00020040: 6378 3d22 3938 3622 2063 793d 222d 3738 cx=\"986\" cy=\"-78\n+00020050: 332e 3838 2220 7278 3d22 3536 2e36 3422 3.88\" rx=\"56.64\"\n+00020060: 2072 793d 2231 332e 3337 222f 3e0a 3c74 ry=\"13.37\"/>.<t\n+00020070: 6578 7420 7465 7874 2d61 6e63 686f 723d ext text-anchor=\n+00020080: 226d 6964 646c 6522 2078 3d22 3938 3622 \"middle\" x=\"986\"\n+00020090: 2079 3d22 2d37 3831 2e33 3822 2066 6f6e y=\"-781.38\" fon\n+000200a0: 742d 6661 6d69 6c79 3d22 4672 6565 5361 t-family=\"FreeSa\n+000200b0: 6e73 2220 666f 6e74 2d73 697a 653d 2231 ns\" font-size=\"1\n+000200c0: 302e 3030 223e 656e 6572 6779 616e 616c 0.00\">energyanal\n+000200d0: 7973 6973 3c2f 7465 7874 3e0a 3c2f 613e ysis</text>.</a>\n+000200e0: 0a3c 2f67 3e0a 3c2f 673e 0a3c 212d 2d20 .</g>.</g>.<!-- \n+000200f0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00020100: 6373 5f65 6e65 7267 7961 6e61 6c79 7369 cs_energyanalysi\n+00020110: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+00020120: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n+00020130: 6d61 6e64 6c69 6e65 202d 2d3e 0a3c 6720 mandline -->.<g \n+00020140: 6964 3d22 6564 6765 3231 3222 2063 6c61 id=\"edge212\" cla\n+00020150: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n+00020160: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n+00020170: 6d61 6373 5f65 6e65 7267 7961 6e61 6c79 macs_energyanaly\n+00020180: 7369 7326 2334 353b 2667 743b 6d6f 6475 sis->modu\n+00020190: 6c65 5f73 7263 5f67 726f 6d61 6373 5f63 le_src_gromacs_c\n+000201a0: 6f6d 6d61 6e64 6c69 6e65 3c2f 7469 746c ommandline</titl\n+000201b0: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+000201c0: 6f6e 6522 2073 7472 6f6b 653d 2262 6c61 one\" stroke=\"bla\n+000201d0: 636b 2220 7374 726f 6b65 2d64 6173 6861 ck\" stroke-dasha\n+000201e0: 7272 6179 3d22 352c 3222 2064 3d22 4d39 rray=\"5,2\" d=\"M9\n+000201f0: 3832 2e32 372c 2d37 3730 2e32 3643 3938 82.27,-770.26C98\n+00020200: 302e 3035 2c2d 3736 322e 3735 2039 3737 0.05,-762.75 977\n+00020210: 2e31 372c 2d37 3533 2e30 3120 3937 342e .17,-753.01 974.\n+00020220: 3538 2c2d 3734 342e 3235 222f 3e0a 3c70 58,-744.25\"/>.<p\n+00020230: 6f6c 7967 6f6e 2066 696c 6c3d 2262 6c61 olygon fill=\"bla\n+00020240: 636b 2220 7374 726f 6b65 3d22 626c 6163 ck\" stroke=\"blac\n+00020250: 6b22 2070 6f69 6e74 733d 2239 3737 2e39 k\" points=\"977.9\n+00020260: 322c 2d37 3433 2e32 2039 3731 2e37 322c 2,-743.2 971.72,\n+00020270: 2d37 3334 2e36 2039 3731 2e32 2c2d 3734 -734.6 971.2,-74\n+00020280: 352e 3138 2039 3737 2e39 322c 2d37 3433 5.18 977.92,-743\n+00020290: 2e32 222f 3e0a 3c2f 673e 0a3c 212d 2d20 .2\"/>.</g>.<!-- \n+000202a0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+000202b0: 6373 5f65 6e65 7267 7961 6e61 6c79 7369 cs_energyanalysi\n+000202c0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+000202d0: 5f73 7263 5f67 726f 6d61 6373 5f67 6d78 _src_gromacs_gmx\n+000202e0: 616e 6120 2d2d 3e0a 3c67 2069 643d 2265 ana -->.<g id=\"e\n+000202f0: 6467 6532 3135 2220 636c 6173 733d 2265 dge215\" class=\"e\n+00020300: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+00020310: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00020320: 656e 6572 6779 616e 616c 7973 6973 2623 energyanalysis&#\n+00020330: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00020340: 635f 6772 6f6d 6163 735f 676d 7861 6e61 c_gromacs_gmxana\n+00020350: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .\n+00020460: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....m\n+00020550: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00020560: 735f 656e 6572 6779 616e 616c 7973 6973 s_energyanalysis\n+00020570: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00020580: 7372 635f 6772 6f6d 6163 735f 6669 6c65 src_gromacs_file\n+00020590: 696f 3c2f 7469 746c 653e 0a3c 7061 7468 io.....<\n+000206f0: 6720 6964 3d22 6564 6765 3231 3422 2063 g id=\"edge214\" c\n+00020700: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00020720: 726f 6d61 6373 5f65 6e65 7267 7961 6e61 romacs_energyana\n+00020730: 6c79 7369 7326 2334 353b 2667 743b 6d6f lysis->mo\n+00020740: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00020750: 5f73 7461 7469 7374 6963 733c 2f74 6974 _statistics......module_\n+000208e0: 7372 635f 6772 6f6d 6163 735f 636f 7272 src_gromacs_corr\n+000208f0: 656c 6174 696f 6e66 756e 6374 696f 6e73 elationfunctions\n+00020900: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00020910: 7372 635f 6772 6f6d 6163 735f 636f 6d6d src_gromacs_comm\n+00020920: 616e 646c 696e 653c 2f74 6974 6c65 3e0a andline.\n+00020930: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....module_src_gr\n+00020a90: 6f6d 6163 735f 636f 7272 656c 6174 696f omacs_correlatio\n+00020aa0: 6e66 756e 6374 696f 6e73 2623 3435 3b26 nfunctions-&\n+00020ab0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00020ac0: 6f6d 6163 735f 6666 743c 2f74 6974 6c65 omacs_fft.....<\n+00020c60: 6720 6964 3d22 6564 6765 3231 3722 2063 g id=\"edge217\" c\n+00020c70: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00020c90: 726f 6d61 6373 5f63 6f72 7265 6c61 7469 romacs_correlati\n+00020ca0: 6f6e 6675 6e63 7469 6f6e 7326 2334 353b onfunctions-\n+00020cb0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00020cc0: 726f 6d61 6373 5f66 696c 6569 6f3c 2f74 romacs_fileio.....<\n+00020e20: 6720 6964 3d22 6564 6765 3232 3122 2063 g id=\"edge221\" c\n+00020e30: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00020e50: 726f 6d61 6373 5f64 6f6d 6465 6326 2334 romacs_domdec\n+00020e60: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00020e70: 5f67 726f 6d61 6373 5f67 6d78 6c69 623c _gromacs_gmxlib<\n+00020e80: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>......\n+00021040: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+00021050: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n+00021060: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00021070: 7372 635f 6772 6f6d 6163 735f 6e62 6e78 src_gromacs_nbnx\n+00021080: 6d3c 2f74 6974 6c65 3e0a 3c70 6174 6820 m..\n+00021150: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ..\n+000211a0: 0a3c 6720 6964 3d22 6564 6765 3232 3622 ..<\n+000211c0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+000211d0: 5f67 726f 6d61 6373 5f64 6f6d 6465 6326 _gromacs_domdec&\n+000211e0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+000211f0: 7263 5f67 726f 6d61 6373 5f6d 6472 756e rc_gromacs_mdrun\n+00021200: 7574 696c 6974 793c 2f74 6974 6c65 3e0a utility.\n+00021210: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ....\n+000213e0: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .module_s\n+000213f0: 7263 5f67 726f 6d61 6373 5f64 6f6d 6465 rc_gromacs_domde\n+00021400: 6326 2334 353b 2667 743b 6d6f 6475 6c65 c->module\n+00021410: 5f73 7263 5f67 726f 6d61 6373 5f6d 6474 _src_gromacs_mdt\n+00021420: 7970 6573 3c2f 7469 746c 653e 0a3c 7061 ypes......module_src_grom\n+00021670: 6163 735f 646f 6d64 6563 2623 3435 3b26 acs_domdec-&\n+00021680: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00021690: 6f6d 6163 735f 6d64 6c69 623c 2f74 6974 omacs_mdlib..\n+000217b0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2223 ...\n+00021870: 3c67 2069 643d 2265 6467 6532 3233 2220 .module_src_\n+000218a0: 6772 6f6d 6163 735f 646f 6d64 6563 2623 gromacs_domdec&#\n 000218b0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-000218c0: 635f 6772 6f6d 6163 735f 6770 755f 7574 c_gromacs_gpu_ut\n-000218d0: 696c 7320 2d2d 3e0a 3c67 2069 643d 2265 ils -->..mod\n-00021900: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00021910: 6d6f 6475 6c61 7273 696d 756c 6174 6f72 modularsimulator\n-00021920: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n-00021930: 7372 635f 6772 6f6d 6163 735f 6770 755f src_gromacs_gpu_\n-00021940: 7574 696c 733c 2f74 6974 6c65 3e0a 3c70 utils..<\n-00021a30: 706f 6c79 676f 6e20 6669 6c6c 3d22 626c polygon fill=\"bl\n-00021a40: 6163 6b22 2073 7472 6f6b 653d 2262 6c61 ack\" stroke=\"bla\n-00021a50: 636b 2220 706f 696e 7473 3d22 3138 3636 ck\" points=\"1866\n-00021a60: 2e34 322c 2d31 3032 312e 3539 2031 3837 .42,-1021.59 187\n-00021a70: 362e 3834 2c2d 3130 3233 2e35 3520 3138 6.84,-1023.55 18\n-00021a80: 3639 2e39 322c 2d31 3031 352e 3532 2031 69.92,-1015.52 1\n-00021a90: 3836 362e 3432 2c2d 3130 3231 2e35 3922 866.42,-1021.59\"\n-00021aa0: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />....modu\n-00021b20: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00021b30: 6f64 756c 6172 7369 6d75 6c61 746f 7226 odularsimulator&\n-00021b40: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00021b50: 7263 5f67 726f 6d61 6373 5f63 6f6d 7061 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6820 6669 6c6c 3d22 6e6f 6e65 .....module_\n-000246c0: 7372 635f 6772 6f6d 6163 735f 656e 6572 src_gromacs_ener\n-000246d0: 6779 616e 616c 7973 6973 2623 3435 3b26 gyanalysis-&\n-000246e0: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n-000246f0: 6f6d 6163 735f 676d 7861 6e61 3c2f 7469 omacs_gmxana</ti\n-00024700: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n-00024710: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n-00024720: 3263 6363 3238 2220 7374 726f 6b65 2d64 2ccc28\" stroke-d\n-00024730: 6173 6861 7272 6179 3d22 352c 3222 2064 asharray=\"5,2\" d\n-00024740: 3d22 4d37 3432 2e32 352c 2d38 3439 2e35 =\"M742.25,-849.5\n-00024750: 3343 3737 362e 3537 2c2d 3835 332e 3837 3C776.57,-853.87\n-00024760: 2038 3138 2e31 382c 2d38 3635 2e36 3820 818.18,-865.68 \n-00024770: 3834 302e 3536 2c2d 3839 362e 3138 2038 840.56,-896.18 8\n-00024780: 3831 2e31 372c 2d39 3531 2e35 3320 3737 81.17,-951.53 77\n-00024790: 362e 3137 2c2d 3130 3030 2e34 3920 3731 6.17,-1000.49 71\n-000247a0: 382e 3438 2c2d 3130 3232 2e33 3122 2f3e 8.48,-1022.31\"/>\n-000247b0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n-000247c0: 2332 6363 6332 3822 2073 7472 6f6b 653d #2ccc28\" stroke=\n-000247d0: 2223 3263 6363 3238 2220 706f 696e 7473 \"#2ccc28\" points\n-000247e0: 3d22 3731 372e 3135 2c2d 3130 3139 2e30 =\"717.15,-1019.0\n-000247f0: 3720 3730 382e 3938 2c2d 3130 3235 2e38 7 708.98,-1025.8\n-00024800: 3220 3731 392e 3537 2c2d 3130 3235 2e36 2 719.57,-1025.6\n-00024810: 3320 3731 372e 3135 2c2d 3130 3139 2e30 3 717.15,-1019.0\n-00024820: 3722 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 7\"/>.</g>.<!-- m\n-00024830: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00024840: 735f 676d 786c 6962 2623 3435 3b26 6774 s_gmxlib->\n-00024850: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00024860: 6163 735f 6577 616c 6420 2d2d 3e0a 3c67 acs_ewald -->.<g\n-00024870: 2069 643d 2265 6467 6532 3632 2220 636c id=\"edge262\" cl\n-00024880: 6173 733d 2265 6467 6522 3e0a 3c74 6974 ass=\"edge\">.<tit\n-00024890: 6c65 3e6d 6f64 756c 655f 7372 635f 6772 le>module_src_gr\n-000248a0: 6f6d 6163 735f 676d 786c 6962 2623 3435 omacs_gmxlib-\n-000248b0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-000248c0: 6772 6f6d 6163 735f 6577 616c 643c 2f74 gromacs_ewald</t\n-000248d0: 6974 6c65 3e0a 3c70 6174 6820 6669 6c6c itle>.<path fill\n-000248e0: 3d22 6e6f 6e65 2220 7374 726f 6b65 3d22 =\"none\" stroke=\"\n-000248f0: 2332 6363 6332 3822 2073 7472 6f6b 652d #2ccc28\" stroke-\n-00024900: 6461 7368 6172 7261 793d 2235 2c32 2220 dasharray=\"5,2\" \n-00024910: 643d 224d 3139 3531 2e35 312c 2d31 3633 d=\"M1951.51,-163\n-00024920: 4331 3935 382e 3131 2c2d 3136 352e 3133 C1958.11,-165.13\n-00024930: 2031 3936 352e 3036 2c2d 3136 372e 3236 1965.06,-167.26\n-00024940: 2031 3937 312e 3536 2c2d 3136 382e 3631 1971.56,-168.61\n-00024950: 2032 3036 342e 3831 2c2d 3138 372e 3932 2064.81,-187.92\n-00024960: 2032 3332 372e 3535 2c2d 3134 312e 3137 2327.55,-141.17\n-00024970: 2032 3339 382e 3536 2c2d 3230 342e 3631 2398.56,-204.61\n-00024980: 2032 3432 342e 3031 2c2d 3232 372e 3335 2424.01,-227.35\n-00024990: 2032 3431 332e 3536 2c2d 3234 352e 3739 2413.56,-245.79\n-000249a0: 2032 3431 332e 3536 2c2d 3237 392e 3932 2413.56,-279.92\n-000249b0: 2032 3431 332e 3536 2c2d 3334 342e 3739 2413.56,-344.79\n-000249c0: 2032 3431 332e 3536 2c2d 3334 342e 3739 2413.56,-344.79\n-000249d0: 2032 3431 332e 3536 2c2d 3334 342e 3739 2413.56,-344.79\n-000249e0: 2032 3431 332e 3536 2c2d 3531 312e 3739 2413.56,-511.79\n-000249f0: 2032 3339 332e 3536 2c2d 3535 3320 3233 2393.56,-553 23\n-00024a00: 3933 2e35 362c 2d37 3230 2e30 3120 3233 93.56,-720.01 23\n-00024a10: 3933 2e35 362c 2d37 3834 2e38 3820 3233 93.56,-784.88 23\n-00024a20: 3933 2e35 362c 2d37 3834 2e38 3820 3233 93.56,-784.88 23\n-00024a30: 3933 2e35 362c 2d37 3834 2e38 3820 3233 93.56,-784.88 23\n-00024a40: 3933 2e35 362c 2d38 3937 2e31 3420 3139 93.56,-897.14 19\n-00024a50: 3733 2e39 382c 2d39 3037 2e39 3720 3138 73.98,-907.97 18\n-00024a60: 3431 2e38 322c 2d39 3038 2e36 3822 2f3e 41.82,-908.68\"/>\n-00024a70: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n-00024a80: 2332 6363 6332 3822 2073 7472 6f6b 653d #2ccc28\" stroke=\n-00024a90: 2223 3263 6363 3238 2220 706f 696e 7473 \"#2ccc28\" points\n-00024aa0: 3d22 3138 3431 2e37 322c 2d39 3035 2e31 =\"1841.72,-905.1\n-00024ab0: 3820 3138 3331 2e37 332c 2d39 3038 2e37 8 1831.73,-908.7\n-00024ac0: 3220 3138 3431 2e37 342c 2d39 3132 2e31 2 1841.74,-912.1\n-00024ad0: 3820 3138 3431 2e37 322c 2d39 3035 2e31 8 1841.72,-905.1\n-00024ae0: 3822 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 8\"/>.</g>.<!-- m\n-00024af0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n-00024b00: 735f 676d 786c 6962 2623 3435 3b26 6774 s_gmxlib->\n-00024b10: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n-00024b20: 6163 735f 6d64 6c69 6220 2d2d 3e0a 3c67 acs_mdlib -->.<g\n-00024b30: 2069 643d 2265 6467 6532 3633 2220 636c 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xlib->mod\n-00025140: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n-00025150: 636f 6d6d 616e 646c 696e 653c 2f74 6974 commandline</tit\n-00025160: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n-00025170: 6e6f 6e65 2220 7374 726f 6b65 3d22 626c none\" stroke=\"bl\n-00025180: 6163 6b22 2073 7472 6f6b 652d 6461 7368 ack\" stroke-dash\n-00025190: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n-000251a0: 3138 3933 2e36 362c 2d31 3533 2e32 3443 1893.66,-153.24C\n-000251b0: 3137 3733 2e36 332c 2d31 3439 2e35 3820 1773.63,-149.58 \n-000251c0: 3133 3337 2e37 2c2d 3133 342e 3934 2039 1337.7,-134.94 9\n-000251d0: 3739 2e35 362c 2d31 3035 2e37 3420 3936 79.56,-105.74 96\n-000251e0: 312e 3535 2c2d 3130 342e 3237 2039 3431 1.55,-104.27 941\n-000251f0: 2e39 332c 2d31 3032 2e32 3220 3932 342e .93,-102.22 924.\n-00025200: 3238 2c2d 3130 302e 3231 222f 3e0a 3c70 28,-100.21\"/>.<p\n-00025210: 6f6c 7967 6f6e 2066 696c 6c3d 2262 6c61 olygon fill=\"bla\n-00025220: 636b 2220 7374 726f 6b65 3d22 626c 6163 ck\" stroke=\"blac\n-00025230: 6b22 2070 6f69 6e74 733d 2239 3234 2e34 k\" points=\"924.4\n-00025240: 372c 2d39 362e 3731 2039 3134 2e31 332c 7,-96.71 914.13,\n-00025250: 2d39 392e 3034 2039 3233 2e36 372c 2d31 -99.04 923.67,-1\n-00025260: 3033 2e36 3720 3932 342e 3437 2c2d 3936 03.67 924.47,-96\n-00025270: 2e37 3122 2f3e 0a3c 2f67 3e0a 3c21 2d2d .71\"/>.</g>.<!--\n-00025280: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n-00025290: 6163 735f 7369 6d64 202d 2d3e 0a3c 6720 acs_simd -->.<g \n-000252a0: 6964 3d22 6e6f 6465 3437 2220 636c 6173 id=\"node47\" clas\n-000252b0: 733d 226e 6f64 6522 3e0a 3c74 6974 6c65 s=\"node\">.<title\n-000252c0: 3e6d 6f64 756c 655f 7372 635f 6772 6f6d >module_src_grom\n-000252d0: 6163 735f 7369 6d64 3c2f 7469 746c 653e acs_simd\n-000252e0: 0a3c 6720 6964 3d22 615f 6e6f 6465 3437 ...si\n-000253f0: 6d64 3c2f 7465 7874 3e0a 3c2f 613e 0a3c md..<\n-00025400: 2f67 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f 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ams_mdrun_tests&\n-00027770: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n-00027780: 7263 5f67 726f 6d61 6373 5f74 6f6f 6c73 rc_gromacs_tools\n-00027790: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......mod\n-00027a30: 756c 655f 7372 635f 7072 6f67 7261 6d73 ule_src_programs\n-00027a40: 5f6d 6472 756e 5f74 6573 7473 2623 3435 _mdrun_tests-\n-00027a50: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n-00027a60: 6772 6f6d 6163 735f 7472 616a 6563 746f gromacs_trajecto\n-00027a70: 7279 3c2f 7469 746c 653e 0a3c 7061 7468 ry.\n-00027b50: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ..<\n-00027bc0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>..<\n-00027c10: 6720 6964 3d22 6564 6765 3238 3222 2063 g id=\"edge282\" c\n-00027c20: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_p\n-00027c40: 726f 6772 616d 735f 6d64 7275 6e5f 7465 rograms_mdrun_te\n-00027c50: 7374 7326 2334 353b 2667 743b 6d6f 6475 sts->modu\n-00027c60: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6d le_src_gromacs_m\n-00027c70: 6473 7061 6e3c 2f74 6974 6c65 3e0a 3c70 dspan..\n-00027ce0: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2272 ....m\n-00027dc0: 6f64 756c 655f 7372 635f 7072 6f67 7261 odule_src_progra\n-00027dd0: 6d73 5f6d 6472 756e 5f74 6573 7473 2623 ms_mdrun_tests&#\n-00027de0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n-00027df0: 635f 6772 6f6d 6163 735f 636f 6d6d 616e c_gromacs_comman\n-00027e00: 646c 696e 653c 2f74 6974 6c65 3e0a 3c70 dline..\n-00027fb0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ..\n-00028000: 0a3c 6720 6964 3d22 6564 6765 3238 3422 ..<\n-00028020: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n-00028030: 5f70 726f 6772 616d 735f 6d64 7275 6e5f _programs_mdrun_\n-00028040: 7465 7374 7326 2334 353b 2667 743b 6d6f tests->mo\n-00028050: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n-00028060: 5f67 6d78 616e 613c 2f74 6974 6c65 3e0a _gmxana.\n-00028070: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ...<\n-00028250: 2f67 3e0a 3c2f 7376 673e 0a /g>..\n+000218c0: 635f 6772 6f6d 6163 735f 6861 7264 7761 c_gromacs_hardwa\n+000218d0: 7265 3c2f 7469 746c 653e 0a3c 7061 7468 re......module_src_gr\n+00021a50: 6f6d 6163 735f 646f 6d64 6563 2623 3435 omacs_domdec-\n+00021a60: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00021a70: 6772 6f6d 6163 735f 6d64 7275 6e3c 2f74 gromacs_mdrun...\n+00021c00: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...modul\n+00021c70: 655f 7372 635f 6772 6f6d 6163 735f 646f e_src_gromacs_do\n+00021c80: 6d64 6563 2623 3435 3b26 6774 3b6d 6f64 mdec->mod\n+00021c90: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00021ca0: 6669 6c65 696f 3c2f 7469 746c 653e 0a3c fileio.<\n+00021cb0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00021cc0: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+00021cd0: 2220 643d 224d 3839 382e 3536 2c2d 3239 \" d=\"M898.56,-29\n+00021ce0: 342e 3435 4338 3932 2e33 342c 2d33 3438 4.45C892.34,-348\n+00021cf0: 2e37 3420 3836 372e 3637 2c2d 3536 342e .74 867.67,-564.\n+00021d00: 3036 2038 3539 2e35 382c 2d36 3334 2e36 06 859.58,-634.6\n+00021d10: 3222 2f3e 0a3c 706f 6c79 676f 6e20 6669 2\"/>.....\n+00021fb0: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00021fc0: 6373 5f64 6f6d 6465 6326 2334 353b 2667 cs_domdec-&g\n+00021fd0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+00021fe0: 6d61 6373 5f69 6d64 3c2f 7469 746c 653e macs_imd\n+00021ff0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e .\n+000220c0: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 ..\n+00022130: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 .\n+00022180: 0a3c 6720 6964 3d22 6564 6765 3232 3722 ..<\n+000221a0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+000221b0: 5f67 726f 6d61 6373 5f64 6f6d 6465 6326 _gromacs_domdec&\n+000221c0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+000221d0: 7263 5f67 726f 6d61 6373 5f6c 6973 7465 rc_gromacs_liste\n+000221e0: 645f 666f 7263 6573 3c2f 7469 746c 653e d_forces\n+000221f0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ..<\n+00022270: 706f 6c79 676f 6e20 6669 6c6c 3d22 2332 polygon fill=\"#2\n+00022280: 3832 6663 6322 2073 7472 6f6b 653d 2223 82fcc\" stroke=\"#\n+00022290: 3238 3266 6363 2220 706f 696e 7473 3d22 282fcc\" points=\"\n+000222a0: 3131 3338 2e32 332c 2d32 3331 2e39 2031 1138.23,-231.9 1\n+000222b0: 3134 372e 3333 2c2d 3232 362e 3438 2031 147.33,-226.48 1\n+000222c0: 3133 362e 3834 2c2d 3232 352e 3034 2031 136.84,-225.04 1\n+000222d0: 3133 382e 3233 2c2d 3233 312e 3922 2f3e 138.23,-231.9\"/>\n+000222e0: 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 756c ....m\n+00022350: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00022360: 735f 646f 6d64 6563 2623 3435 3b26 6774 s_domdec->\n+00022370: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00022380: 6163 735f 6577 616c 643c 2f74 6974 6c65 acs_ewald</title\n+00022390: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+000223a0: 6e65 2220 7374 726f 6b65 3d22 7265 6422 ne\" 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3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 </g>.<!-- module\n+000224a0: 5f73 7263 5f67 726f 6d61 6373 5f6d 696d _src_gromacs_mim\n+000224b0: 6963 2623 3435 3b26 6774 3b6d 6f64 756c ic->modul\n+000224c0: 655f 7372 635f 6772 6f6d 6163 735f 6d64 e_src_gromacs_md\n+000224d0: 6c69 6220 2d2d 3e0a 3c67 2069 643d 2265 lib -->.<g id=\"e\n+000224e0: 6467 6532 3331 2220 636c 6173 733d 2265 dge231\" class=\"e\n+000224f0: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+00022500: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00022510: 6d69 6d69 6326 2334 353b 2667 743b 6d6f mimic->mo\n+00022520: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00022530: 5f6d 646c 6962 3c2f 7469 746c 653e 0a3c _mdlib.<\n+00022540: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00022550: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+00022560: 2220 7374 726f 6b65 2d64 6173 6861 7272 \" stroke-dasharr\n+00022570: 6179 3d22 352c 3222 2064 3d22 4d31 3631 ay=\"5,2\" d=\"M161\n+00022580: 342e 3432 2c2d 3438 332e 3135 4331 3631 4.42,-483.15C161\n+00022590: 382e 3737 2c2d 3531 362e 3936 2031 3633 8.77,-516.96 163\n+000225a0: 342e 3537 2c2d 3631 312e 3036 2031 3638 4.57,-611.06 168\n+000225b0: 312c 2d36 3731 2e35 3720 3136 3938 2e35 1,-671.57 1698.5\n+000225c0: 362c 2d36 3934 2e34 3520 3137 3231 2e33 6,-694.45 1721.3\n+000225d0: 392c 2d36 3832 2e31 3420 3137 3335 2c2d 9,-682.14 1735,-\n+000225e0: 3730 372e 3537 2031 3735 332e 3832 2c2d 707.57 1753.82,-\n+000225f0: 3734 322e 3734 2031 3734 392e 3833 2c2d 742.74 1749.83,-\n+00022600: 3736 302e 3239 2031 3733 352c 2d37 3937 760.29 1735,-797\n+00022610: 2e33 3120 3137 3230 2e36 342c 2d38 3333 .31 1720.64,-833\n+00022620: 2e31 3720 3137 3039 2e32 332c 2d38 3432 .17 1709.23,-842\n+00022630: 2e32 3820 3136 3735 2c2d 3836 302e 3138 .28 1675,-860.18\n+00022640: 2031 3632 382e 3139 2c2d 3838 342e 3636 1628.19,-884.66\n+00022650: 2031 3437 342e 3336 2c2d 3839 392e 3835 1474.36,-899.85\n+00022660: 2031 3430 322e 3535 2c2d 3930 352e 3737 1402.55,-905.77\n+00022670: 222f 3e0a 3c70 6f6c 7967 6f6e 2066 696c \"/>.....mo\n+00022760: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00022770: 5f6c 6973 7465 645f 666f 7263 6573 2623 _listed_forces&#\n+00022780: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+00022790: 635f 6772 6f6d 6163 735f 7461 626c 6573 c_gromacs_tables\n+000227a0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 .\n+00022920: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .....modu\n+00022a10: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6c le_src_gromacs_l\n+00022a20: 6973 7465 645f 666f 7263 6573 2623 3435 isted_forces-\n+00022a30: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00022a40: 6772 6f6d 6163 735f 676d 786c 6962 3c2f gromacs_gmxlib</\n+00022a50: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+00022a60: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+00022a70: 2223 6266 6266 6266 2220 643d 224d 3131 \"#bfbfbf\" d=\"M11\n+00022a80: 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3435 382e bf\" points=\"458.\n+00022b70: 3231 2c2d 3737 352e 3534 2034 3638 2e38 21,-775.54 468.8\n+00022b80: 2c2d 3737 352e 3539 2034 3630 2e35 352c ,-775.59 460.55,\n+00022b90: 2d37 3638 2e39 3520 3435 382e 3231 2c2d -768.95 458.21,-\n+00022ba0: 3737 352e 3534 222f 3e0a 3c2f 673e 0a3c 775.54\"/>.</g>.<\n+00022bb0: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00022bc0: 726f 6d61 6373 5f6c 6973 7465 645f 666f romacs_listed_fo\n+00022bd0: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n+00022be0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00022bf0: 6e62 6e78 6d20 2d2d 3e0a 3c67 2069 643d nbnxm -->.<g id=\n+00022c00: 2265 6467 6532 3430 2220 636c 6173 733d \"edge240\" class=\n+00022c10: 2265 6467 6522 3e0a 3c74 6974 6c65 3e6d \"edge\">.<title>m\n+00022c20: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00022c30: 735f 6c69 7374 6564 5f66 6f72 6365 7326 s_listed_forces&\n+00022c40: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00022c50: 7263 5f67 726f 6d61 6373 5f6e 626e 786d rc_gromacs_nbnxm\n+00022c60: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ..<\n+00022cd0: 706f 6c79 676f 6e20 6669 6c6c 3d22 7265 polygon fill=\"re\n+00022ce0: 6422 2073 7472 6f6b 653d 2272 6564 2220 d\" stroke=\"red\" \n+00022cf0: 706f 696e 7473 3d22 3130 3233 2e32 362c points=\"1023.26,\n+00022d00: 2d31 3037 2e37 3120 3130 3133 2e31 312c -107.71 1013.11,\n+00022d10: 2d31 3034 2e37 2031 3031 392e 3137 2c2d -104.7 1019.17,-\n+00022d20: 3131 332e 3339 2031 3032 332e 3236 2c2d 113.39 1023.26,-\n+00022d30: 3130 372e 3731 222f 3e0a 3c2f 673e 0a3c 107.71\"/>..<\n+00022d40: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00022d50: 726f 6d61 6373 5f6c 6973 7465 645f 666f romacs_listed_fo\n+00022d60: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n+00022d70: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00022d80: 6d64 7275 6e75 7469 6c69 7479 202d 2d3e mdrunutility -->\n+00022d90: 0a3c 6720 6964 3d22 6564 6765 3233 3622 ..<\n+00022db0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+00022dc0: 5f67 726f 6d61 6373 5f6c 6973 7465 645f _gromacs_listed_\n+00022dd0: 666f 7263 6573 2623 3435 3b26 6774 3b6d forces->m\n+00022de0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00022df0: 735f 6d64 7275 6e75 7469 6c69 7479 3c2f s_mdrunutility.....<\n+00022f70: 6720 6964 3d22 6564 6765 3233 3422 2063 g id=\"edge234\" c\n+00022f80: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00022fa0: 726f 6d61 6373 5f6c 6973 7465 645f 666f romacs_listed_fo\n+00022fb0: 7263 6573 2623 3435 3b26 6774 3b6d 6f64 rces->mod\n+00022fc0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00022fd0: 6d64 7479 7065 733c 2f74 6974 6c65 3e0a mdtypes.\n+00022fe0: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 .....mod\n+00023190: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000231a0: 6c69 7374 6564 5f66 6f72 6365 7326 2334 listed_forces\n+000231b0: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+000231c0: 5f67 726f 6d61 6373 5f6d 646c 6962 3c2f _gromacs_mdlib</\n+000231d0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+000231e0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+000231f0: 2223 6266 6266 6266 2220 643d 224d 3132 \"#bfbfbf\" d=\"M12\n+00023200: 3232 2e38 2c2d 3232 372e 3637 4331 3239 22.8,-227.67C129\n+00023210: 322e 3936 2c2d 3234 362e 3920 3134 3431 2.96,-246.9 1441\n+00023220: 2c2d 3239 352e 3337 2031 3434 312c 2d33 ,-295.37 1441,-3\n+00023230: 3432 2e37 3920 3134 3431 2c2d 3430 372e 42.79 1441,-407.\n+00023240: 3636 2031 3434 312c 2d34 3037 2e36 3620 66 1441,-407.66 \n+00023250: 3134 3431 2c2d 3430 372e 3636 2031 3434 1441,-407.66 144\n+00023260: 312c 2d34 3434 2e35 3620 3134 3532 2e34 1,-444.56 1452.4\n+00023270: 382c 2d34 3534 2e35 3220 3134 3736 2c2d 8,-454.52 1476,-\n+00023280: 3438 322e 3936 2031 3439 332e 3435 2c2d 482.96 1493.45,-\n+00023290: 3530 342e 3036 2031 3530 392e 3737 2c2d 504.06 1509.77,-\n+000232a0: 3439 362e 3931 2031 3532 362c 2d35 3138 496.91 1526,-518\n+000232b0: 2e39 3620 3136 3030 2e33 332c 2d36 3139 .96 1600.33,-619\n+000232c0: 2e39 3420 3136 3033 2e35 312c 2d36 3735 .94 1603.51,-675\n+000232d0: 2e39 3420 3135 3732 2c2d 3739 372e 3331 .94 1572,-797.31\n+000232e0: 2031 3536 332e 3936 2c2d 3832 382e 3237 1563.96,-828.27\n+000232f0: 2031 3536 312e 3935 2c2d 3834 302e 3138 1561.95,-840.18\n+00023300: 2031 3533 372c 2d38 3630 2e31 3820 3134 1537,-860.18 14\n+00023310: 3938 2e35 382c 2d38 3930 2e39 3920 3134 98.58,-890.99 14\n+00023320: 3431 2e30 322c 2d39 3032 2e32 3120 3134 41.02,-902.21 14\n+00023330: 3033 2e30 382c 2d39 3036 2e32 3922 2f3e 03.08,-906.29\"/>\n+00023340: 0a3c 706f 6c79 676f 6e20 6669 6c6c 3d22 .<polygon fill=\"\n+00023350: 2362 6662 6662 6622 2073 7472 6f6b 653d #bfbfbf\" stroke=\n+00023360: 2223 6266 6266 6266 2220 706f 696e 7473 \"#bfbfbf\" points\n+00023370: 3d22 3134 3032 2e35 362c 2d39 3032 2e38 =\"1402.56,-902.8\n+00023380: 3320 3133 3932 2e39 342c 2d39 3037 2e32 3 1392.94,-907.2\n+00023390: 3720 3134 3033 2e32 332c 2d39 3039 2e38 7 1403.23,-909.8\n+000233a0: 2031 3430 322e 3536 2c2d 3930 322e 3833 1402.56,-902.83\n+000233b0: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n+000233c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000233d0: 5f6c 6973 7465 645f 666f 7263 6573 2623 _listed_forces&#\n+000233e0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+000233f0: 635f 6772 6f6d 6163 735f 6861 7264 7761 c_gromacs_hardwa\n+00023400: 7265 202d 2d3e 0a3c 6720 6964 3d22 6564 re -->.<g id=\"ed\n+00023410: 6765 3233 3922 2063 6c61 7373 3d22 6564 ge239\" class=\"ed\n+00023420: 6765 223e 0a3c 7469 746c 653e 6d6f 6475 ge\">.<title>modu\n+00023430: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6c le_src_gromacs_l\n+00023440: 6973 7465 645f 666f 7263 6573 2623 3435 isted_forces-\n+00023450: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00023460: 6772 6f6d 6163 735f 6861 7264 7761 7265 gromacs_hardware\n+00023470: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......modu\n+000235c0: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6c le_src_gromacs_l\n+000235d0: 6973 7465 645f 666f 7263 6573 2623 3435 isted_forces-\n+000235e0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+000235f0: 6772 6f6d 6163 735f 6770 755f 7574 696c gromacs_gpu_util\n+00023600: 733c 2f74 6974 6c65 3e0a 3c70 6174 6820 s......modu\n+00023780: 6c65 5f73 7263 5f67 726f 6d61 6373 5f6c le_src_gromacs_l\n+00023790: 6973 7465 645f 666f 7263 6573 2623 3435 isted_forces-\n+000237a0: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+000237b0: 6772 6f6d 6163 735f 646f 6d64 6563 3c2f gromacs_domdec</\n+000237c0: 7469 746c 653e 0a3c 7061 7468 2066 696c title>.<path fil\n+000237d0: 6c3d 226e 6f6e 6522 2073 7472 6f6b 653d l=\"none\" stroke=\n+000237e0: 2223 3238 3266 6363 2220 7374 726f 6b65 \"#282fcc\" stroke\n+000237f0: 2d64 6173 6861 7272 6179 3d22 352c 3222 -dasharray=\"5,2\"\n+00023800: 2064 3d22 4d31 3135 312e 3131 2c2d 3232 d=\"M1151.11,-22\n+00023810: 372e 3639 4331 3039 372e 372c 2d32 3339 7.69C1097.7,-239\n+00023820: 2e35 3620 3939 372e 3837 2c2d 3236 302e .56 997.87,-260.\n+00023830: 3732 2039 3431 2e34 332c 2d32 3732 2e31 72 941.43,-272.1\n+00023840: 3222 2f3e 0a3c 706f 6c79 676f 6e20 6669 2\"/>.<polygon fi\n+00023850: 6c6c 3d22 2332 3832 6663 6322 2073 7472 ll=\"#282fcc\" str\n+00023860: 6f6b 653d 2223 3238 3266 6363 2220 706f oke=\"#282fcc\" po\n+00023870: 696e 7473 3d22 3934 302e 3534 2c2d 3236 ints=\"940.54,-26\n+00023880: 382e 3733 2039 3331 2e34 322c 2d32 3734 8.73 931.42,-274\n+00023890: 2e31 3320 3934 312e 3931 2c2d 3237 352e .13 941.91,-275.\n+000238a0: 3620 3934 302e 3534 2c2d 3236 382e 3733 6 940.54,-268.73\n+000238b0: 222f 3e0a 3c2f 673e 0a3c 212d 2d20 6d6f \"/>.</g>.<!-- mo\n+000238c0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000238d0: 5f65 7761 6c64 2623 3435 3b26 6774 3b6d _ewald->m\n+000238e0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000238f0: 735f 676d 786c 6962 202d 2d3e 0a3c 6720 s_gmxlib -->.<g \n+00023900: 6964 3d22 6564 6765 3234 3522 2063 6c61 id=\"edge245\" cla\n+00023910: 7373 3d22 6564 6765 223e 0a3c 7469 746c ss=\"edge\">.<titl\n+00023920: 653e 6d6f 6475 6c65 5f73 7263 5f67 726f e>module_src_gro\n+00023930: 6d61 6373 5f65 7761 6c64 2623 3435 3b26 macs_ewald-&\n+00023940: 6774 3b6d 6f64 756c 655f 7372 635f 6772 gt;module_src_gr\n+00023950: 6f6d 6163 735f 676d 786c 6962 3c2f 7469 omacs_gmxlib</ti\n+00023960: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+00023970: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+00023980: 6266 6266 6266 2220 643d 224d 3230 3339 bfbfbf\" d=\"M2039\n+00023990: 2e39 322c 2d33 3437 2e37 3143 3230 3637 .92,-347.71C2067\n+000239a0: 2e37 362c 2d33 3532 2e34 3220 3231 3038 .76,-352.42 2108\n+000239b0: 2e34 312c 2d33 3634 2e32 3820 3231 3237 .41,-364.28 2127\n+000239c0: 2c2d 3339 332e 3232 2032 3134 392e 3831 ,-393.22 2149.81\n+000239d0: 2c2d 3432 382e 3732 2032 3132 342e 3937 ,-428.72 2124.97\n+000239e0: 2c2d 3435 322e 3238 2032 3039 362c 2d34 ,-452.28 2096,-4\n+000239f0: 3832 2e39 3620 3139 3838 2e35 322c 2d35 82.96 1988.52,-5\n+00023a00: 3936 2e37 3720 3135 3931 2e36 362c 2d37 96.77 1591.66,-7\n+00023a10: 3034 2e35 3920 3134 3338 2c2d 3733 342e 04.59 1438,-734.\n+00023a20: 3434 2031 3334 392e 3131 2c2d 3735 312e 44 1349.11,-751.\n+00023a30: 3731 2037 3036 2e35 342c 2d37 3735 2e36 71 706.54,-775.6\n+00023a40: 3120 3533 352e 362c 2d37 3831 2e35 3222 1 535.6,-781.52\"\n+00023a50: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n+00023a60: 3d22 2362 6662 6662 6622 2073 7472 6f6b =\"#bfbfbf\" strok\n+00023a70: 653d 2223 6266 6266 6266 2220 706f 696e e=\"#bfbfbf\" poin\n+00023a80: 7473 3d22 3533 352e 3337 2c2d 3737 382e ts=\"535.37,-778.\n+00023a90: 3032 2035 3235 2e34 392c 2d37 3831 2e38 02 525.49,-781.8\n+00023aa0: 3620 3533 352e 3631 2c2d 3738 352e 3032 6 535.61,-785.02\n+00023ab0: 2035 3335 2e33 372c 2d37 3738 2e30 3222 535.37,-778.02\"\n+00023ac0: 2f3e 0a3c 2f67 3e0a 3c21 2d2d 206d 6f64 />.</g>.<!-- mod\n+00023ad0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00023ae0: 6577 616c 6426 2334 353b 2667 743b 6d6f ewald->mo\n+00023af0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00023b00: 5f6e 626e 786d 202d 2d3e 0a3c 6720 6964 _nbnxm -->.<g id\n+00023b10: 3d22 6564 6765 3234 3822 2063 6c61 7373 =\"edge248\" class\n+00023b20: 3d22 6564 6765 223e 0a3c 7469 746c 653e =\"edge\">.<title>\n+00023b30: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00023b40: 6373 5f65 7761 6c64 2623 3435 3b26 6774 cs_ewald->\n+00023b50: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00023b60: 6163 735f 6e62 6e78 6d3c 2f74 6974 6c65 acs_nbnxm</title\n+00023b70: 3e0a 3c70 6174 6820 6669 6c6c 3d22 6e6f >.<path fill=\"no\n+00023b80: 6e65 2220 7374 726f 6b65 3d22 2332 3832 ne\" stroke=\"#282\n+00023b90: 6663 6322 2073 7472 6f6b 652d 6461 7368 fcc\" stroke-dash\n+00023ba0: 6172 7261 793d 2235 2c32 2220 643d 224d array=\"5,2\" d=\"M\n+00023bb0: 3139 3838 2e36 312c 2d33 3335 2e35 3143 1988.61,-335.51C\n+00023bc0: 3139 3138 2e34 2c2d 3331 312e 3536 2031 1918.4,-311.56 1\n+00023bd0: 3731 352e 3433 2c2d 3233 362e 3338 2031 715.43,-236.38 1\n+00023be0: 3731 302c 2d32 3331 2e34 3820 3136 3736 710,-231.48 1676\n+00023bf0: 2e38 392c 2d32 3031 2e35 3820 3137 3032 .89,-201.58 1702\n+00023c00: 2e31 2c2d 3136 362e 3532 2031 3636 352c .1,-166.52 1665,\n+00023c10: 2d31 3431 2e37 3420 3136 3133 2e31 322c -141.74 1613.12,\n+00023c20: 2d31 3037 2e30 3920 3131 3832 2e31 342c -107.09 1182.14,\n+00023c30: 2d39 362e 3538 2031 3034 332e 3032 2c2d -96.58 1043.02,-\n+00023c40: 3934 2e30 3222 2f3e 0a3c 706f 6c79 676f 94.02\"/>.<polygo\n+00023c50: 6e20 6669 6c6c 3d22 2332 3832 6663 6322 n fill=\"#282fcc\"\n+00023c60: 2073 7472 6f6b 653d 2223 3238 3266 6363 stroke=\"#282fcc\n+00023c70: 2220 706f 696e 7473 3d22 3130 3432 2e38 \" points=\"1042.8\n+00023c80: 312c 2d39 302e 3532 2031 3033 322e 3735 1,-90.52 1032.75\n+00023c90: 2c2d 3933 2e38 3320 3130 3432 2e36 392c ,-93.83 1042.69,\n+00023ca0: 2d39 372e 3531 2031 3034 322e 3831 2c2d -97.51 1042.81,-\n+00023cb0: 3930 2e35 3222 2f3e 0a3c 2f67 3e0a 3c21 90.52\"/>.</g>.<!\n+00023cc0: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+00023cd0: 6f6d 6163 735f 6577 616c 6426 2334 353b omacs_ewald-\n+00023ce0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00023cf0: 726f 6d61 6373 5f6d 6474 7970 6573 202d romacs_mdtypes -\n+00023d00: 2d3e 0a3c 6720 6964 3d22 6564 6765 3234 ->.<g id=\"edge24\n+00023d10: 3222 2063 6c61 7373 3d22 6564 6765 223e 2\" class=\"edge\">\n+00023d20: 0a3c 7469 746c 653e 6d6f 6475 6c65 5f73 .<title>module_s\n+00023d30: 7263 5f67 726f 6d61 6373 5f65 7761 6c64 rc_gromacs_ewald\n+00023d40: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00023d50: 7372 635f 6772 6f6d 6163 735f 6d64 7479 src_gromacs_mdty\n+00023d60: 7065 733c 2f74 6974 6c65 3e0a 3c70 6174 pes....<\n+00023f10: 212d 2d20 6d6f 6475 6c65 5f73 7263 5f67 !-- module_src_g\n+00023f20: 726f 6d61 6373 5f65 7761 6c64 2623 3435 romacs_ewald-\n+00023f30: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00023f40: 6772 6f6d 6163 735f 6d64 6c69 6220 2d2d gromacs_mdlib --\n+00023f50: 3e0a 3c67 2069 643d 2265 6467 6532 3437 >..\n+00023f70: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+00023f80: 635f 6772 6f6d 6163 735f 6577 616c 6426 c_gromacs_ewald&\n+00023f90: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00023fa0: 7263 5f67 726f 6d61 6373 5f6d 646c 6962 rc_gromacs_mdlib\n+00023fb0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ...\n+00024120: 0a3c 212d 2d20 6d6f 6475 6c65 5f73 7263 ...module_\n+00024310: 7372 635f 6772 6f6d 6163 735f 6577 616c src_gromacs_ewal\n+00024320: 6426 2334 353b 2667 743b 6d6f 6475 6c65 d->module\n+00024330: 5f73 7263 5f67 726f 6d61 6373 5f68 6172 _src_gromacs_har\n+00024340: 6477 6172 653c 2f74 6974 6c65 3e0a 3c70 dware......module_src_gr\n+00024510: 6f6d 6163 735f 6577 616c 6426 2334 353b omacs_ewald-\n+00024520: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+00024530: 726f 6d61 6373 5f67 7075 5f75 7469 6c73 romacs_gpu_utils\n+00024540: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ....\n+00024690: 0a3c 6720 6964 3d22 6564 6765 3234 3422 ..<\n+000246b0: 7469 746c 653e 6d6f 6475 6c65 5f73 7263 title>module_src\n+000246c0: 5f67 726f 6d61 6373 5f65 7761 6c64 2623 _gromacs_ewald&#\n+000246d0: 3435 3b26 6774 3b6d 6f64 756c 655f 7372 45;>module_sr\n+000246e0: 635f 6772 6f6d 6163 735f 646f 6d64 6563 c_gromacs_domdec\n+000246f0: 3c2f 7469 746c 653e 0a3c 7061 7468 2066 ......module\n+00024890: 5f73 7263 5f67 726f 6d61 6373 5f61 6e61 _src_gromacs_ana\n+000248a0: 6c79 7369 7364 6174 6126 2334 353b 2667 lysisdata-&g\n+000248b0: 743b 6d6f 6475 6c65 5f73 7263 5f67 726f t;module_src_gro\n+000248c0: 6d61 6373 5f66 696c 6569 6f3c 2f74 6974 macs_fileio</tit\n+000248d0: 6c65 3e0a 3c70 6174 6820 6669 6c6c 3d22 le>.<path fill=\"\n+000248e0: 6e6f 6e65 2220 7374 726f 6b65 3d22 2362 none\" stroke=\"#b\n+000248f0: 6662 6662 6622 2064 3d22 4d31 3238 322e fbfbf\" d=\"M1282.\n+00024900: 3834 2c2d 3731 322e 3133 4331 3237 342e 84,-712.13C1274.\n+00024910: 3335 2c2d 3731 302e 3531 2031 3236 352e 35,-710.51 1265.\n+00024920: 3339 2c2d 3730 382e 3839 2031 3235 372c 39,-708.89 1257,\n+00024930: 2d37 3037 2e35 3720 3131 3233 2e35 382c -707.57 1123.58,\n+00024940: 2d36 3836 2e35 3620 3936 332e 3837 2c2d -686.56 963.87,-\n+00024950: 3636 392e 3639 2038 3933 2e34 322c 2d36 669.69 893.42,-6\n+00024960: 3632 2e36 3722 2f3e 0a3c 706f 6c79 676f 62.67\"/>.<polygo\n+00024970: 6e20 6669 6c6c 3d22 2362 6662 6662 6622 n fill=\"#bfbfbf\"\n+00024980: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+00024990: 2220 706f 696e 7473 3d22 3839 332e 3539 \" points=\"893.59\n+000249a0: 2c2d 3635 392e 3137 2038 3833 2e33 2c2d ,-659.17 883.3,-\n+000249b0: 3636 312e 3636 2038 3932 2e39 2c2d 3636 661.66 892.9,-66\n+000249c0: 362e 3133 2038 3933 2e35 392c 2d36 3539 6.13 893.59,-659\n+000249d0: 2e31 3722 2f3e 0a3c 2f67 3e0a 3c21 2d2d .17\"/>.</g>.<!--\n+000249e0: 206d 6f64 756c 655f 7372 635f 6772 6f6d module_src_grom\n+000249f0: 6163 735f 636f 6f72 6469 6e61 7465 696f acs_coordinateio\n+00024a00: 2623 3435 3b26 6774 3b6d 6f64 756c 655f ->module_\n+00024a10: 7372 635f 6772 6f6d 6163 735f 6f70 7469 src_gromacs_opti\n+00024a20: 6f6e 7320 2d2d 3e0a 3c67 2069 643d 2265 ons -->.<g id=\"e\n+00024a30: 6467 6532 3530 2220 636c 6173 733d 2265 dge250\" class=\"e\n+00024a40: 6467 6522 3e0a 3c74 6974 6c65 3e6d 6f64 dge\">.<title>mod\n+00024a50: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00024a60: 636f 6f72 6469 6e61 7465 696f 2623 3435 coordinateio-\n+00024a70: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00024a80: 6772 6f6d 6163 735f 6f70 7469 6f6e 733c gromacs_options<\n+00024a90: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00024aa0: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00024ab0: 3d22 2332 6363 6332 3822 2073 7472 6f6b =\"#2ccc28\" strok\n+00024ac0: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+00024ad0: 2220 643d 224d 3132 3234 2e30 352c 2d37 \" d=\"M1224.05,-7\n+00024ae0: 3133 2e32 4331 3334 322e 3638 2c2d 3639 13.2C1342.68,-69\n+00024af0: 322e 3237 2031 3638 382e 3834 2c2d 3632 2.27 1688.84,-62\n+00024b00: 352e 3436 2031 3736 372c 2d35 3435 2e38 5.46 1767,-545.8\n+00024b10: 3320 3137 3936 2c2d 3531 362e 3238 2031 3 1796,-516.28 1\n+00024b20: 3736 312e 3237 2c2d 3438 332e 3833 2031 761.27,-483.83 1\n+00024b30: 3739 322c 2d34 3536 2e30 3920 3138 3236 792,-456.09 1826\n+00024b40: 2e34 352c 2d34 3235 2031 3936 302e 3439 .45,-425 1960.49\n+00024b50: 2c2d 3431 332e 3531 2032 3033 312e 3033 ,-413.51 2031.03\n+00024b60: 2c2d 3430 392e 3536 222f 3e0a 3c70 6f6c ,-409.56\"/>.<pol\n+00024b70: 7967 6f6e 2066 696c 6c3d 2223 3263 6363 ygon fill=\"#2ccc\n+00024b80: 3238 2220 7374 726f 6b65 3d22 2332 6363 28\" stroke=\"#2cc\n+00024b90: 6332 3822 2070 6f69 6e74 733d 2232 3033 c28\" points=\"203\n+00024ba0: 312e 3537 2c2d 3431 332e 3034 2032 3034 1.57,-413.04 204\n+00024bb0: 312e 3337 2c2d 3430 392e 3031 2032 3033 1.37,-409.01 203\n+00024bc0: 312e 322c 2d34 3036 2e30 3520 3230 3331 1.2,-406.05 2031\n+00024bd0: 2e35 372c 2d34 3133 2e30 3422 2f3e 0a3c .57,-413.04\"/>.<\n+00024be0: 2f67 3e0a 3c21 2d2d 206d 6f64 756c 655f /g>.<!-- module_\n+00024bf0: 7372 635f 6772 6f6d 6163 735f 746f 706f src_gromacs_topo\n+00024c00: 6c6f 6779 202d 2d3e 0a3c 6720 6964 3d22 logy -->.<g id=\"\n+00024c10: 6e6f 6465 3436 2220 636c 6173 733d 226e node46\" class=\"n\n+00024c20: 6f64 6522 3e0a 3c74 6974 6c65 3e6d 6f64 ode\">.<title>mod\n+00024c30: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+00024c40: 746f 706f 6c6f 6779 3c2f 7469 746c 653e topology\n+00024c50: 0a3c 656c 6c69 7073 6520 6669 6c6c 3d22 ..topology...<\n+00024d60: 6720 6964 3d22 6564 6765 3235 3122 2063 g id=\"edge251\" c\n+00024d70: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00024d90: 726f 6d61 6373 5f74 6f70 6f6c 6f67 7926 romacs_topology&\n+00024da0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+00024db0: 7263 5f67 726f 6d61 6373 5f6d 6474 7970 rc_gromacs_mdtyp\n+00024dc0: 6573 3c2f 7469 746c 653e 0a3c 7061 7468 es....\n+00024ef0: 3c21 2d2d 206d 6f64 756c 655f 7372 635f .<\n+000250e0: 6720 6964 3d22 6564 6765 3236 3322 2063 g id=\"edge263\" c\n+000250f0: 6c61 7373 3d22 6564 6765 223e 0a3c 7469 lass=\"edge\">.module_src_g\n+00025110: 726f 6d61 6373 5f74 6f6f 6c73 2623 3435 romacs_tools-\n+00025120: 3b26 6774 3b6d 6f64 756c 655f 7372 635f ;>module_src_\n+00025130: 6772 6f6d 6163 735f 676d 786c 6962 3c2f gromacs_gmxlib......\n+000252b0: 3c74 6974 6c65 3e6d 6f64 756c 655f 7372 module_sr\n+000252c0: 635f 6772 6f6d 6163 735f 746f 6f6c 7326 c_gromacs_tools&\n+000252d0: 2334 353b 2667 743b 6d6f 6475 6c65 5f73 #45;>module_s\n+000252e0: 7263 5f67 726f 6d61 6373 5f72 616e 646f rc_gromacs_rando\n+000252f0: 6d3c 2f74 6974 6c65 3e0a 3c70 6174 6820 m..\n+00025400: 3c70 6f6c 7967 6f6e 2066 696c 6c3d 2262 .\n+00025470: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...m\n+000254e0: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+000254f0: 735f 746f 6f6c 7326 2334 353b 2667 743b s_tools->\n+00025500: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00025510: 6373 5f6d 6474 7970 6573 3c2f 7469 746c cs_mdtypes</titl\n+00025520: 653e 0a3c 7061 7468 2066 696c 6c3d 226e e>.<path fill=\"n\n+00025530: 6f6e 6522 2073 7472 6f6b 653d 2223 6266 one\" stroke=\"#bf\n+00025540: 6266 6266 2220 643d 224d 3135 3138 2c2d bfbf\" d=\"M1518,-\n+00025550: 3131 3630 2e32 4331 3337 302e 3738 2c2d 1160.2C1370.78,-\n+00025560: 3131 3630 2e35 3520 3636 382e 3437 2c2d 1160.55 668.47,-\n+00025570: 3131 3539 2e36 3920 3538 362c 2d31 3131 1159.69 586,-111\n+00025580: 312e 3636 2035 3633 2e32 372c 2d31 3039 1.66 563.27,-109\n+00025590: 382e 3433 2035 3238 2e38 312c 2d31 3033 8.43 528.81,-103\n+000255a0: 302e 3534 2035 3131 2e39 372c 2d39 3935 0.54 511.97,-995\n+000255b0: 2e30 3922 2f3e 0a3c 706f 6c79 676f 6e20 .09\"/>.<polygon \n+000255c0: 6669 6c6c 3d22 2362 6662 6662 6622 2073 fill=\"#bfbfbf\" s\n+000255d0: 7472 6f6b 653d 2223 6266 6266 6266 2220 troke=\"#bfbfbf\" \n+000255e0: 706f 696e 7473 3d22 3531 352e 3133 2c2d points=\"515.13,-\n+000255f0: 3939 332e 3539 2035 3037 2e37 312c 2d39 993.59 507.71,-9\n+00025600: 3836 2e30 3320 3530 382e 382c 2d39 3936 86.03 508.8,-996\n+00025610: 2e35 3720 3531 352e 3133 2c2d 3939 332e .57 515.13,-993.\n+00025620: 3539 222f 3e0a 3c2f 673e 0a3c 212d 2d20 59\"/>.</g>.<!-- \n+00025630: 6d6f 6475 6c65 5f73 7263 5f67 726f 6d61 module_src_groma\n+00025640: 6373 5f74 6f6f 6c73 2623 3435 3b26 6774 cs_tools->\n+00025650: 3b6d 6f64 756c 655f 7372 635f 6772 6f6d ;module_src_grom\n+00025660: 6163 735f 636f 6d6d 616e 646c 696e 6520 acs_commandline \n+00025670: 2d2d 3e0a 3c67 2069 643d 2265 6467 6532 -->.<g id=\"edge2\n+00025680: 3533 2220 636c 6173 733d 2265 6467 6522 53\" class=\"edge\"\n+00025690: 3e0a 3c74 6974 6c65 3e6d 6f64 756c 655f >.<title>module_\n+000256a0: 7372 635f 6772 6f6d 6163 735f 746f 6f6c src_gromacs_tool\n+000256b0: 7326 2334 353b 2667 743b 6d6f 6475 6c65 s->module\n+000256c0: 5f73 7263 5f67 726f 6d61 6373 5f63 6f6d _src_gromacs_com\n+000256d0: 6d61 6e64 6c69 6e65 3c2f 7469 746c 653e mandline\n+000256e0: 0a3c 7061 7468 2066 696c 6c3d 226e 6f6e ...\n+00025840: 3c2f 673e 0a3c 212d 2d20 6d6f 6475 6c65 ...mod\n+000258b0: 756c 655f 7372 635f 6772 6f6d 6163 735f ule_src_gromacs_\n+000258c0: 746f 6f6c 7326 2334 353b 2667 743b 6d6f tools->mo\n+000258d0: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+000258e0: 5f6d 646c 6962 3c2f 7469 746c 653e 0a3c _mdlib.<\n+000258f0: 7061 7468 2066 696c 6c3d 226e 6f6e 6522 path fill=\"none\"\n+00025900: 2073 7472 6f6b 653d 2223 6266 6266 6266 stroke=\"#bfbfbf\n+00025910: 2220 643d 224d 3135 3138 2e32 342c 2d31 \" d=\"M1518.24,-1\n+00025920: 3135 382e 3543 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_fileio.\n+00025f30: 3c70 6174 6820 6669 6c6c 3d22 6e6f 6e65 ....\n+00026100: 3c67 2069 643d 2265 6467 6532 3631 2220 .module_src_\n+00026130: 6772 6f6d 6163 735f 746f 6f6c 7326 2334 gromacs_tools\n+00026140: 353b 2667 743b 6d6f 6475 6c65 5f73 7263 5;>module_src\n+00026150: 5f67 726f 6d61 6373 5f74 7261 6a65 6374 _gromacs_traject\n+00026160: 6f72 793c 2f74 6974 6c65 3e0a 3c70 6174 ory......modul\n+00026370: 655f 7372 635f 6772 6f6d 6163 735f 746f e_src_gromacs_to\n+00026380: 6f6c 7326 2334 353b 2667 743b 6d6f 6475 ols->modu\n+00026390: 6c65 5f73 7263 5f67 726f 6d61 6373 5f67 le_src_gromacs_g\n+000263a0: 6d78 7072 6570 726f 6365 7373 3c2f 7469 mxpreprocess</ti\n+000263b0: 746c 653e 0a3c 7061 7468 2066 696c 6c3d tle>.<path fill=\n+000263c0: 226e 6f6e 6522 2073 7472 6f6b 653d 2223 \"none\" stroke=\"#\n+000263d0: 6266 6266 6266 2220 643d 224d 3135 3331 bfbfbf\" d=\"M1531\n+000263e0: 2e35 392c 2d31 3134 392e 3231 4331 3532 .59,-1149.21C152\n+000263f0: 302e 3831 2c2d 3131 3430 2e34 3620 3135 0.81,-1140.46 15\n+00026400: 3035 2e34 312c 2d31 3132 372e 3937 2031 05.41,-1127.97 1\n+00026410: 3439 322e 3732 2c2d 3131 3137 2e36 3622 492.72,-1117.66\"\n+00026420: 2f3e 0a3c 706f 6c79 676f 6e20 6669 6c6c />.<polygon fill\n+00026430: 3d22 2362 6662 6662 6622 2073 7472 6f6b =\"#bfbfbf\" strok\n+00026440: 653d 2223 6266 6266 6266 2220 706f 696e e=\"#bfbfbf\" poin\n+00026450: 7473 3d22 3134 3934 2e38 2c2d 3131 3134 ts=\"1494.8,-1114\n+00026460: 2e38 3520 3134 3834 2e38 332c 2d31 3131 .85 1484.83,-111\n+00026470: 312e 3237 2031 3439 302e 3339 2c2d 3131 1.27 1490.39,-11\n+00026480: 3230 2e32 3820 3134 3934 2e38 2c2d 3131 20.28 1494.8,-11\n+00026490: 3134 2e38 3522 2f3e 0a3c 2f67 3e0a 3c21 14.85\"/>.</g>.<!\n+000264a0: 2d2d 206d 6f64 756c 655f 7372 635f 6772 -- module_src_gr\n+000264b0: 6f6d 6163 735f 746f 6f6c 7326 2334 353b omacs_tools-\n+000264c0: 2667 743b 6d6f 6475 6c65 5f73 7263 5f67 >module_src_g\n+000264d0: 726f 6d61 6373 5f6c 6973 7465 645f 666f romacs_listed_fo\n+000264e0: 7263 6573 202d 2d3e 0a3c 6720 6964 3d22 rces -->.<g id=\"\n+000264f0: 6564 6765 3236 3222 2063 6c61 7373 3d22 edge262\" class=\"\n+00026500: 6564 6765 223e 0a3c 7469 746c 653e 6d6f edge\">.<title>mo\n+00026510: 6475 6c65 5f73 7263 5f67 726f 6d61 6373 dule_src_gromacs\n+00026520: 5f74 6f6f 6c73 2623 3435 3b26 6774 3b6d _tools->m\n+00026530: 6f64 756c 655f 7372 635f 6772 6f6d 6163 odule_src_gromac\n+00026540: 735f 6c69 7374 6564 5f66 6f72 6365 733c s_listed_forces<\n+00026550: 2f74 6974 6c65 3e0a 3c70 6174 6820 6669 /title>.<path fi\n+00026560: 6c6c 3d22 6e6f 6e65 2220 7374 726f 6b65 ll=\"none\" stroke\n+00026570: 3d22 2332 3832 6663 6322 2073 7472 6f6b =\"#282fcc\" strok\n+00026580: 652d 6461 7368 6172 7261 793d 2235 2c32 e-dasharray=\"5,2\n+00026590: 2220 643d 224d 3135 3731 2e36 352c 2d31 \" d=\"M1571.65,-1\n+000265a0: 3135 382e 3432 4331 3631 342e 3734 2c2d 158.42C1614.74,-\n+000265b0: 3131 3534 2e38 3320 3137 3031 2e35 322c 1154.83 1701.52,\n+000265c0: 2d31 3134 332e 3838 2031 3736 372c 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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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refid=\"tests_2nnpottopologypreprocessor_8cpp\" kind=\"file\">\n- <name>nnpottopologypreprocessor.cpp</name>\n- </compound>\n <compound refid=\"nnpottopologypreprocessor_8h\" kind=\"file\">\n <name>nnpottopologypreprocessor.h</name>\n </compound>\n+ <compound refid=\"nnpot_8cpp\" kind=\"file\">\n+ <name>nnpot.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2nnpot_8cpp\" kind=\"file\">\n+ <name>nnpot.cpp</name>\n+ </compound>\n <compound refid=\"nnpotforceprovider_8cpp\" kind=\"file\">\n <name>nnpotforceprovider.cpp</name>\n </compound>\n <compound refid=\"tests_2nnpotforceprovider_8cpp\" kind=\"file\">\n <name>nnpotforceprovider.cpp</name>\n </compound>\n+ <compound refid=\"nnpotoptions_8cpp\" kind=\"file\">\n+ <name>nnpotoptions.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2nnpotoptions_8cpp\" kind=\"file\">\n+ <name>nnpotoptions.cpp</name>\n+ </compound>\n+ <compound refid=\"nnpottopologypreprocessor_8cpp\" kind=\"file\">\n+ <name>nnpottopologypreprocessor.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2nnpottopologypreprocessor_8cpp\" kind=\"file\">\n+ <name>nnpottopologypreprocessor.cpp</name>\n+ </compound>\n <compound refid=\"torchmodel_8cpp\" kind=\"file\">\n <name>torchmodel.cpp</name>\n </compound>\n <compound refid=\"torchmodel_8h\" kind=\"file\">\n <name>torchmodel.h</name>\n </compound>\n <compound refid=\"plumedforceprovider_8cpp\" kind=\"file\">\n@@ -76694,26 +76694,26 @@\n </compound>\n <compound refid=\"plumedMDModule_8h\" kind=\"file\">\n <name>plumedMDModule.h</name>\n </compound>\n <compound refid=\"plumedMDModule__stub_8cpp\" kind=\"file\">\n <name>plumedMDModule_stub.cpp</name>\n </compound>\n- <compound refid=\"plumedOptions_8h\" kind=\"file\">\n- <name>plumedOptions.h</name>\n- </compound>\n- <compound refid=\"plumed__md__test_8cpp\" kind=\"file\">\n- <name>plumed_md_test.cpp</name>\n- </compound>\n <compound refid=\"plumedOptions_8cpp\" kind=\"file\">\n <name>plumedOptions.cpp</name>\n </compound>\n <compound refid=\"tests_2plumedOptions_8cpp\" kind=\"file\">\n <name>plumedOptions.cpp</name>\n </compound>\n+ <compound refid=\"plumedOptions_8h\" kind=\"file\">\n+ <name>plumedOptions.h</name>\n+ </compound>\n+ <compound refid=\"plumed__md__test_8cpp\" kind=\"file\">\n+ <name>plumed_md_test.cpp</name>\n+ </compound>\n <compound refid=\"plumedTestUtils_8cpp\" kind=\"file\">\n <name>plumedTestUtils.cpp</name>\n <member refid=\"plumedTestUtils_8cpp_1aed344d97d0b1cde83205a0e2a05a1280\" kind=\"define\">\n <name>__PLUMED_WRAPPER_FORTRAN</name>\n </member>\n <member refid=\"plumedTestUtils_8cpp_1a5d2f0b61e39b494ce2a169c47f7076e7\" kind=\"define\">\n <name>__PLUMED_WRAPPER_LINK_RUNTIME</name>\n@@ -76739,20 +76739,14 @@\n </compound>\n <compound refid=\"plumedTestUtils_8h\" kind=\"file\">\n <name>plumedTestUtils.h</name>\n </compound>\n <compound refid=\"qmmm_8h\" kind=\"file\">\n <name>qmmm.h</name>\n </compound>\n- <compound refid=\"qmmmforceprovider_8cpp\" kind=\"file\">\n- <name>qmmmforceprovider.cpp</name>\n- </compound>\n- <compound refid=\"tests_2qmmmforceprovider_8cpp\" kind=\"file\">\n- <name>qmmmforceprovider.cpp</name>\n- </compound>\n <compound refid=\"qmmmforceprovider_8h\" kind=\"file\">\n <name>qmmmforceprovider.h</name>\n </compound>\n <compound refid=\"qmmmforceprovider__stub_8cpp\" kind=\"file\">\n <name>qmmmforceprovider_stub.cpp</name>\n </compound>\n <compound refid=\"qmmminputgenerator_8h\" kind=\"file\">\n@@ -76769,14 +76763,20 @@\n </compound>\n <compound refid=\"qmmm_8cpp\" kind=\"file\">\n <name>qmmm.cpp</name>\n </compound>\n <compound refid=\"tests_2qmmm_8cpp\" kind=\"file\">\n <name>qmmm.cpp</name>\n </compound>\n+ <compound refid=\"qmmmforceprovider_8cpp\" kind=\"file\">\n+ <name>qmmmforceprovider.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2qmmmforceprovider_8cpp\" kind=\"file\">\n+ <name>qmmmforceprovider.cpp</name>\n+ </compound>\n <compound refid=\"qmmminputgenerator_8cpp\" kind=\"file\">\n <name>qmmminputgenerator.cpp</name>\n </compound>\n <compound refid=\"tests_2qmmminputgenerator_8cpp\" kind=\"file\">\n <name>qmmminputgenerator.cpp</name>\n </compound>\n <compound refid=\"qmmmoptions_8cpp\" kind=\"file\">\n@@ -76799,29 +76799,17 @@\n </compound>\n <compound refid=\"cmdlinehelpcontext_8cpp\" kind=\"file\">\n <name>cmdlinehelpcontext.cpp</name>\n </compound>\n <compound refid=\"cmdlinehelpcontext_8h\" kind=\"file\">\n <name>cmdlinehelpcontext.h</name>\n </compound>\n- <compound refid=\"cmdlinehelpmodule_8cpp\" kind=\"file\">\n- <name>cmdlinehelpmodule.cpp</name>\n- </compound>\n- <compound refid=\"tests_2cmdlinehelpmodule_8cpp\" kind=\"file\">\n- <name>cmdlinehelpmodule.cpp</name>\n- </compound>\n <compound refid=\"cmdlinehelpmodule_8h\" kind=\"file\">\n <name>cmdlinehelpmodule.h</name>\n </compound>\n- <compound refid=\"cmdlinehelpwriter_8cpp\" kind=\"file\">\n- <name>cmdlinehelpwriter.cpp</name>\n- </compound>\n- <compound refid=\"tests_2cmdlinehelpwriter_8cpp\" kind=\"file\">\n- <name>cmdlinehelpwriter.cpp</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 <name>gmx_run_cmain</name>\n@@ -76835,20 +76823,14 @@\n </compound>\n <compound refid=\"cmdlinemodule_8cpp\" kind=\"file\">\n <name>cmdlinemodule.cpp</name>\n </compound>\n <compound refid=\"cmdlinemodule_8h\" kind=\"file\">\n <name>cmdlinemodule.h</name>\n </compound>\n- <compound refid=\"cmdlinemodulemanager_8cpp\" kind=\"file\">\n- <name>cmdlinemodulemanager.cpp</name>\n- </compound>\n- <compound refid=\"tests_2cmdlinemodulemanager_8cpp\" kind=\"file\">\n- <name>cmdlinemodulemanager.cpp</name>\n- </compound>\n <compound refid=\"cmdlinemodulemanager_8h\" kind=\"file\">\n <name>cmdlinemodulemanager.h</name>\n </compound>\n <compound refid=\"cmdlinemodulemanager__impl_8h\" kind=\"file\">\n <name>cmdlinemodulemanager_impl.h</name>\n </compound>\n <compound refid=\"cmdlineoptionsmodule_8cpp\" kind=\"file\">\n@@ -76856,17 +76838,92 @@\n </compound>\n <compound refid=\"cmdlineoptionsmodule_8h\" kind=\"file\">\n <name>cmdlineoptionsmodule.h</name>\n </compound>\n <compound refid=\"cmdlineparser_8h\" kind=\"file\">\n <name>cmdlineparser.h</name>\n </compound>\n+ <compound refid=\"cmdlineprogramcontext_8cpp\" kind=\"file\">\n+ <name>cmdlineprogramcontext.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2cmdlineprogramcontext_8cpp\" kind=\"file\">\n+ <name>cmdlineprogramcontext.cpp</name>\n+ <member refid=\"tests_2cmdlineprogramcontext_8cpp_1a8822a2ee752cd448a524f2304b1e68cb\" kind=\"define\">\n+ <name>EXECUTABLE_EXTENSION</name>\n+ </member>\n+ <member refid=\"tests_2cmdlineprogramcontext_8cpp_1a7ed45b697bd048da9276e1b0cec80f06\" kind=\"define\">\n+ <name>TEST_SYMLINKS</name>\n+ </member>\n+ </compound>\n <compound refid=\"cmdlineprogramcontext_8h\" kind=\"file\">\n <name>cmdlineprogramcontext.h</name>\n </compound>\n+ <compound refid=\"filenm_8cpp\" kind=\"file\">\n+ <name>filenm.cpp</name>\n+ <member refid=\"filenm_8cpp_1a74630e5294aa0d8475eed5bbb2e792e2\" kind=\"function\">\n+ <name>IS_SET</name>\n+ </member>\n+ <member refid=\"filenm_8cpp_1a039834546c27d6502ab9a1036f51f345\" kind=\"function\">\n+ <name>IS_OPT</name>\n+ </member>\n+ <member refid=\"filenm_8cpp_1a955fd44e0c07f5067aec48eeb0772786\" kind=\"function\">\n+ <name>getFileOption</name>\n+ </member>\n+ <member refid=\"group__module__commandline_1ga990ead6deedaf9a5b815fd80a9d19ba5\" kind=\"function\">\n+ <name>opt2fn</name>\n+ </member>\n+ <member refid=\"group__module__commandline_1ga5a3c05d87b57e0f284a7ff2862b0066e\" kind=\"function\">\n+ <name>opt2fns</name>\n+ </member>\n+ <member refid=\"group__module__commandline_1ga17f3100eae46eee11b31ce769b2dda21\" kind=\"function\">\n+ <name>opt2fnsIfOptionSet</name>\n+ </member>\n+ <member refid=\"group__module__commandline_1gac6dd2ff1df2cd6a3d017e5c6307c9317\" kind=\"function\">\n+ <name>ftp2fn</name>\n+ </member>\n+ <member refid=\"group__module__commandline_1ga59579cb605335276a9822c2c0b920749\" kind=\"function\">\n+ <name>ftp2fns</name>\n+ </member>\n+ <member refid=\"group__module__commandline_1ga5565e3a4b910cf54ee4312511235a5dd\" kind=\"function\">\n+ <name>ftp2bSet</name>\n+ </member>\n+ <member refid=\"group__module__commandline_1gaeeff60cfe846f34b5f2c29d786bf125c\" kind=\"function\">\n+ <name>opt2bSet</name>\n+ </member>\n+ <member refid=\"group__module__commandline_1ga47f278a4dee5951644434ceab8ef7092\" kind=\"function\">\n+ <name>opt2path_optional</name>\n+ </member>\n+ <member refid=\"group__module__commandline_1ga56c49da2be2ec43896f0ecb08fab62e2\" kind=\"function\">\n+ <name>opt2fn_null</name>\n+ </member>\n+ <member refid=\"group__module__commandline_1ga0618d9d43df93348aa3e4f9abb91f193\" kind=\"function\">\n+ <name>ftp2path_optional</name>\n+ </member>\n+ <member refid=\"group__module__commandline_1ga9b252e48aa2b9ffbe1dc40901b74617e\" kind=\"function\">\n+ <name>ftp2fn_null</name>\n+ </member>\n+ <member refid=\"group__module__commandline_1gabc17ec2d0b4109f2d29e4a2520d0282e\" kind=\"function\">\n+ <name>is_optional</name>\n+ </member>\n+ <member refid=\"group__module__commandline_1gae2216bbb9df4242659e874a92aeb7761\" kind=\"function\">\n+ <name>is_output</name>\n+ </member>\n+ <member refid=\"group__module__commandline_1gab1e903a76beecd97e435a9873a9271f6\" kind=\"function\">\n+ <name>is_set</name>\n+ </member>\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=\"tests_2filenm_8cpp\" kind=\"file\">\n+ <name>filenm.cpp</name>\n+ </compound>\n <compound refid=\"filenm_8h\" kind=\"file\">\n <name>filenm.h</name>\n <member refid=\"group__module__commandline_1ga2c4d042aa134c0ffb23a1553a335fc2c\" kind=\"define\">\n <name>ffSET</name>\n </member>\n <member refid=\"group__module__commandline_1ga329a4f1bb6cd80a0630547b0d027e24f\" kind=\"define\">\n <name>ffREAD</name>\n@@ -76967,14 +77024,44 @@\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@@ -77030,131 +77117,44 @@\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>\n+ <compound refid=\"tests_2cmdlinehelpmodule_8cpp\" kind=\"file\">\n+ <name>cmdlinehelpmodule.cpp</name>\n+ </compound>\n+ <compound refid=\"cmdlinehelpwriter_8cpp\" kind=\"file\">\n+ <name>cmdlinehelpwriter.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2cmdlinehelpwriter_8cpp\" kind=\"file\">\n+ <name>cmdlinehelpwriter.cpp</name>\n+ </compound>\n+ <compound refid=\"cmdlinemodulemanager_8cpp\" kind=\"file\">\n+ <name>cmdlinemodulemanager.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2cmdlinemodulemanager_8cpp\" kind=\"file\">\n+ <name>cmdlinemodulemanager.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 <compound refid=\"cmdlineparser_8cpp\" kind=\"file\">\n <name>cmdlineparser.cpp</name>\n </compound>\n <compound refid=\"tests_2cmdlineparser_8cpp\" kind=\"file\">\n <name>cmdlineparser.cpp</name>\n </compound>\n- <compound refid=\"cmdlineprogramcontext_8cpp\" kind=\"file\">\n- <name>cmdlineprogramcontext.cpp</name>\n- </compound>\n- <compound refid=\"tests_2cmdlineprogramcontext_8cpp\" kind=\"file\">\n- <name>cmdlineprogramcontext.cpp</name>\n- <member refid=\"tests_2cmdlineprogramcontext_8cpp_1a8822a2ee752cd448a524f2304b1e68cb\" kind=\"define\">\n- <name>EXECUTABLE_EXTENSION</name>\n- </member>\n- <member refid=\"tests_2cmdlineprogramcontext_8cpp_1a7ed45b697bd048da9276e1b0cec80f06\" kind=\"define\">\n- <name>TEST_SYMLINKS</name>\n- </member>\n- </compound>\n- <compound refid=\"filenm_8cpp\" kind=\"file\">\n- <name>filenm.cpp</name>\n- <member refid=\"filenm_8cpp_1a74630e5294aa0d8475eed5bbb2e792e2\" kind=\"function\">\n- <name>IS_SET</name>\n- </member>\n- <member refid=\"filenm_8cpp_1a039834546c27d6502ab9a1036f51f345\" kind=\"function\">\n- <name>IS_OPT</name>\n- </member>\n- <member refid=\"filenm_8cpp_1a955fd44e0c07f5067aec48eeb0772786\" kind=\"function\">\n- <name>getFileOption</name>\n- </member>\n- <member refid=\"group__module__commandline_1ga990ead6deedaf9a5b815fd80a9d19ba5\" kind=\"function\">\n- <name>opt2fn</name>\n- </member>\n- <member refid=\"group__module__commandline_1ga5a3c05d87b57e0f284a7ff2862b0066e\" kind=\"function\">\n- <name>opt2fns</name>\n- </member>\n- <member refid=\"group__module__commandline_1ga17f3100eae46eee11b31ce769b2dda21\" kind=\"function\">\n- <name>opt2fnsIfOptionSet</name>\n- </member>\n- <member refid=\"group__module__commandline_1gac6dd2ff1df2cd6a3d017e5c6307c9317\" kind=\"function\">\n- <name>ftp2fn</name>\n- </member>\n- <member refid=\"group__module__commandline_1ga59579cb605335276a9822c2c0b920749\" kind=\"function\">\n- <name>ftp2fns</name>\n- </member>\n- <member refid=\"group__module__commandline_1ga5565e3a4b910cf54ee4312511235a5dd\" kind=\"function\">\n- <name>ftp2bSet</name>\n- </member>\n- <member refid=\"group__module__commandline_1gaeeff60cfe846f34b5f2c29d786bf125c\" kind=\"function\">\n- <name>opt2bSet</name>\n- </member>\n- <member refid=\"group__module__commandline_1ga47f278a4dee5951644434ceab8ef7092\" kind=\"function\">\n- <name>opt2path_optional</name>\n- </member>\n- <member refid=\"group__module__commandline_1ga56c49da2be2ec43896f0ecb08fab62e2\" kind=\"function\">\n- <name>opt2fn_null</name>\n- </member>\n- <member refid=\"group__module__commandline_1ga0618d9d43df93348aa3e4f9abb91f193\" kind=\"function\">\n- <name>ftp2path_optional</name>\n- </member>\n- <member refid=\"group__module__commandline_1ga9b252e48aa2b9ffbe1dc40901b74617e\" kind=\"function\">\n- <name>ftp2fn_null</name>\n- </member>\n- <member refid=\"group__module__commandline_1gabc17ec2d0b4109f2d29e4a2520d0282e\" kind=\"function\">\n- <name>is_optional</name>\n- </member>\n- <member refid=\"group__module__commandline_1gae2216bbb9df4242659e874a92aeb7761\" kind=\"function\">\n- <name>is_output</name>\n- </member>\n- <member refid=\"group__module__commandline_1gab1e903a76beecd97e435a9873a9271f6\" kind=\"function\">\n- <name>is_set</name>\n- </member>\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=\"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@@ -77216,20 +77216,14 @@\n </compound>\n <compound refid=\"ioutputadapter_8h\" kind=\"file\">\n <name>ioutputadapter.h</name>\n </compound>\n <compound refid=\"outputadaptercontainer_8h\" kind=\"file\">\n <name>outputadaptercontainer.h</name>\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=\"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=\"setatoms_8h\" kind=\"file\">\n@@ -77258,20 +77252,14 @@\n </compound>\n <compound refid=\"setvelocities_8cpp\" kind=\"file\">\n <name>setvelocities.cpp</name>\n </compound>\n <compound refid=\"setvelocities_8h\" kind=\"file\">\n <name>setvelocities.h</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=\"builder_8cpp\" kind=\"file\">\n <name>builder.cpp</name>\n </compound>\n <compound refid=\"coordinate__test_8h\" kind=\"file\">\n <name>coordinate_test.h</name>\n </compound>\n <compound refid=\"frameconverter_8h\" kind=\"file\">\n@@ -77282,20 +77270,32 @@\n </compound>\n <compound refid=\"tests_2outputadaptercontainer_8cpp\" kind=\"file\">\n <name>outputadaptercontainer.cpp</name>\n </compound>\n <compound refid=\"outputadapters_8cpp\" kind=\"file\">\n <name>outputadapters.cpp</name>\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@@ -77462,14 +77462,98 @@\n <member refid=\"crosscorr_8h_1a642ec39b43d47cb5eed157de811c96ee\" kind=\"function\">\n <name>cross_corr</name>\n </member>\n <member refid=\"crosscorr_8h_1a953d512f8171310c10a4d0f4121d1a33\" kind=\"function\">\n <name>many_cross_corr</name>\n </member>\n </compound>\n+ <compound refid=\"expfit_8cpp\" kind=\"file\">\n+ <name>expfit.cpp</name>\n+ <member refid=\"expfit_8cpp_1a0381a3f406e1b936be009fb50c833804\" kind=\"variable\">\n+ <name>nfp_ffn</name>\n+ </member>\n+ <member refid=\"expfit_8cpp_1a8c5348612f872710564767a5d1a0332e\" kind=\"variable\">\n+ <name>s_ffn</name>\n+ </member>\n+ <member refid=\"expfit_8cpp_1a2b482e8680eb63ca781f5bd7a24c527c\" kind=\"variable\">\n+ <name>longs_ffn</name>\n+ </member>\n+ <member refid=\"expfit_8cpp_1a06026c9343ea8ff3591390995f1b2158\" kind=\"variable\">\n+ <name>lmcurves</name>\n+ </member>\n+ <member refid=\"expfit_8cpp_1a116cccea41845ea588fc00c5dc0f7dce\" kind=\"function\">\n+ <name>effnNparams</name>\n+ </member>\n+ <member refid=\"expfit_8cpp_1a3ae96bfbb16e1903388b5264214abac4\" kind=\"function\">\n+ <name>effnDescription</name>\n+ </member>\n+ <member refid=\"expfit_8cpp_1a7f2f7deddf6696f3eebe0f5605808b63\" kind=\"function\">\n+ <name>sffn2effn</name>\n+ </member>\n+ <member refid=\"expfit_8cpp_1a5ecc8ac1a3e2b6ce4bd41592d584ec5c\" kind=\"function\">\n+ <name>myexp</name>\n+ </member>\n+ <member refid=\"expfit_8cpp_1ac3f73c128d077680c37f2deebc929f92\" kind=\"function\">\n+ <name>lmc_erffit</name>\n+ </member>\n+ <member refid=\"expfit_8cpp_1a4f061218008fe0f7c1b7fb7bd7c5e44b\" kind=\"function\">\n+ <name>safe_exp</name>\n+ </member>\n+ <member refid=\"expfit_8cpp_1a77cdc89d8216490859461a4384c5c37a\" kind=\"function\">\n+ <name>safe_expm1</name>\n+ </member>\n+ <member refid=\"expfit_8cpp_1a4ac3e99f76d0174254384e354f4bedd2\" kind=\"function\">\n+ <name>lmc_exp_one_parm</name>\n+ </member>\n+ <member refid=\"expfit_8cpp_1ad66884edf75e04320f3582ea964bc308\" kind=\"function\">\n+ <name>lmc_exp_two_parm</name>\n+ </member>\n+ <member refid=\"expfit_8cpp_1a19ec7c3d892fe2465148ad4f96e8828c\" kind=\"function\">\n+ <name>lmc_exp_exp</name>\n+ </member>\n+ <member refid=\"expfit_8cpp_1a820ce3881e566aaacf844e6c186ffbdf\" kind=\"function\">\n+ <name>lmc_exp_5_parm</name>\n+ </member>\n+ <member refid=\"expfit_8cpp_1a37ccaa07967f4b4e54f3a440b2e93932\" kind=\"function\">\n+ <name>lmc_exp_7_parm</name>\n+ </member>\n+ <member refid=\"expfit_8cpp_1a2f4ac9f1d41c9f671406477cbc8e0947\" kind=\"function\">\n+ <name>lmc_exp_9_parm</name>\n+ </member>\n+ <member refid=\"expfit_8cpp_1af6a1f07dff0447c6961c4abce29be7a4\" kind=\"function\">\n+ <name>lmc_pres_6_parm</name>\n+ </member>\n+ <member refid=\"expfit_8cpp_1a8913f15b4dae1a635117107dedd1b033\" kind=\"function\">\n+ <name>lmc_vac_2_parm</name>\n+ </member>\n+ <member refid=\"expfit_8cpp_1a9806be64773ad64b46c6df69ffd0fca0\" kind=\"function\">\n+ <name>lmc_errest_3_parm</name>\n+ </member>\n+ <member refid=\"expfit_8cpp_1a22c8e7646cd3811775f2a02a66799964\" kind=\"function\">\n+ <name>fit_function</name>\n+ </member>\n+ <member refid=\"expfit_8cpp_1af5a14b4d792f8dcb34d3b24cfa7fcf28\" kind=\"function\">\n+ <name>initiate_fit_params</name>\n+ </member>\n+ <member refid=\"expfit_8cpp_1ac49f5dfe7d1124d4afa2345a065c0e0a\" kind=\"function\">\n+ <name>extract_fit_params</name>\n+ </member>\n+ <member refid=\"expfit_8cpp_1ad0d5c84278351b2f9cbb82c034012de5\" kind=\"function\">\n+ <name>print_chi2_params</name>\n+ </member>\n+ <member refid=\"expfit_8cpp_1a2d6fa41a60d6682a8ae04e199d862613\" kind=\"function\">\n+ <name>do_lmfit</name>\n+ </member>\n+ <member refid=\"expfit_8cpp_1a560ea7d97277b9e0576776ec695fb9b3\" kind=\"function\">\n+ <name>fit_acf</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"tests_2expfit_8cpp\" kind=\"file\">\n+ <name>expfit.cpp</name>\n+ </compound>\n <compound refid=\"expfit_8h\" kind=\"file\">\n <name>expfit.h</name>\n <member refid=\"expfit_8h_1abc6126af1d45847bc59afa0aa3216b04\" kind=\"enum\">\n <name/>\n </member>\n <member refid=\"expfit_8h_1abc6126af1d45847bc59afa0aa3216b04a656df973349584e9fdf40e758643a466\" kind=\"enumvalue\">\n <name>effnNONE</name>\n@@ -77585,98 +77669,14 @@\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 refid=\"expfit_8cpp\" kind=\"file\">\n- <name>expfit.cpp</name>\n- <member refid=\"expfit_8cpp_1a0381a3f406e1b936be009fb50c833804\" kind=\"variable\">\n- <name>nfp_ffn</name>\n- </member>\n- <member refid=\"expfit_8cpp_1a8c5348612f872710564767a5d1a0332e\" kind=\"variable\">\n- <name>s_ffn</name>\n- </member>\n- <member refid=\"expfit_8cpp_1a2b482e8680eb63ca781f5bd7a24c527c\" kind=\"variable\">\n- <name>longs_ffn</name>\n- </member>\n- <member refid=\"expfit_8cpp_1a06026c9343ea8ff3591390995f1b2158\" kind=\"variable\">\n- <name>lmcurves</name>\n- </member>\n- <member refid=\"expfit_8cpp_1a116cccea41845ea588fc00c5dc0f7dce\" kind=\"function\">\n- <name>effnNparams</name>\n- </member>\n- <member refid=\"expfit_8cpp_1a3ae96bfbb16e1903388b5264214abac4\" kind=\"function\">\n- <name>effnDescription</name>\n- </member>\n- <member refid=\"expfit_8cpp_1a7f2f7deddf6696f3eebe0f5605808b63\" kind=\"function\">\n- <name>sffn2effn</name>\n- </member>\n- <member refid=\"expfit_8cpp_1a5ecc8ac1a3e2b6ce4bd41592d584ec5c\" kind=\"function\">\n- <name>myexp</name>\n- </member>\n- <member refid=\"expfit_8cpp_1ac3f73c128d077680c37f2deebc929f92\" kind=\"function\">\n- <name>lmc_erffit</name>\n- </member>\n- <member refid=\"expfit_8cpp_1a4f061218008fe0f7c1b7fb7bd7c5e44b\" kind=\"function\">\n- <name>safe_exp</name>\n- </member>\n- <member refid=\"expfit_8cpp_1a77cdc89d8216490859461a4384c5c37a\" kind=\"function\">\n- <name>safe_expm1</name>\n- </member>\n- <member refid=\"expfit_8cpp_1a4ac3e99f76d0174254384e354f4bedd2\" kind=\"function\">\n- <name>lmc_exp_one_parm</name>\n- </member>\n- <member refid=\"expfit_8cpp_1ad66884edf75e04320f3582ea964bc308\" kind=\"function\">\n- <name>lmc_exp_two_parm</name>\n- </member>\n- <member refid=\"expfit_8cpp_1a19ec7c3d892fe2465148ad4f96e8828c\" kind=\"function\">\n- <name>lmc_exp_exp</name>\n- </member>\n- <member refid=\"expfit_8cpp_1a820ce3881e566aaacf844e6c186ffbdf\" kind=\"function\">\n- <name>lmc_exp_5_parm</name>\n- </member>\n- <member refid=\"expfit_8cpp_1a37ccaa07967f4b4e54f3a440b2e93932\" kind=\"function\">\n- <name>lmc_exp_7_parm</name>\n- </member>\n- <member refid=\"expfit_8cpp_1a2f4ac9f1d41c9f671406477cbc8e0947\" kind=\"function\">\n- <name>lmc_exp_9_parm</name>\n- </member>\n- <member refid=\"expfit_8cpp_1af6a1f07dff0447c6961c4abce29be7a4\" kind=\"function\">\n- <name>lmc_pres_6_parm</name>\n- </member>\n- <member refid=\"expfit_8cpp_1a8913f15b4dae1a635117107dedd1b033\" kind=\"function\">\n- <name>lmc_vac_2_parm</name>\n- </member>\n- <member refid=\"expfit_8cpp_1a9806be64773ad64b46c6df69ffd0fca0\" kind=\"function\">\n- <name>lmc_errest_3_parm</name>\n- </member>\n- <member refid=\"expfit_8cpp_1a22c8e7646cd3811775f2a02a66799964\" kind=\"function\">\n- <name>fit_function</name>\n- </member>\n- <member refid=\"expfit_8cpp_1af5a14b4d792f8dcb34d3b24cfa7fcf28\" kind=\"function\">\n- <name>initiate_fit_params</name>\n- </member>\n- <member refid=\"expfit_8cpp_1ac49f5dfe7d1124d4afa2345a065c0e0a\" kind=\"function\">\n- <name>extract_fit_params</name>\n- </member>\n- <member refid=\"expfit_8cpp_1ad0d5c84278351b2f9cbb82c034012de5\" kind=\"function\">\n- <name>print_chi2_params</name>\n- </member>\n- <member refid=\"expfit_8cpp_1a2d6fa41a60d6682a8ae04e199d862613\" kind=\"function\">\n- <name>do_lmfit</name>\n- </member>\n- <member refid=\"expfit_8cpp_1a560ea7d97277b9e0576776ec695fb9b3\" kind=\"function\">\n- <name>fit_acf</name>\n- </member>\n- </compound>\n- <compound refid=\"tests_2expfit_8cpp\" kind=\"file\">\n- <name>expfit.cpp</name>\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@@ -81152,14 +81152,41 @@\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@@ -81593,41 +81620,14 @@\n </compound>\n <compound refid=\"rocfft__common__utils_8cpp\" kind=\"file\">\n <name>rocfft_common_utils.cpp</name>\n 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refid=\"timecontrol_8cpp_1a0cb8ede6b554538731124f8a1113b6b0\" kind=\"function\">\n+ <name>setTimeValue</name>\n </member>\n- <member refid=\"matio_8cpp_1a05bdb8be8ed36d46f1cb82722490da71\" kind=\"function\">\n- <name>write_xpm</name>\n+ <member refid=\"timecontrol_8cpp_1a568ef2f06c5d9a73cbcc965c29cb32ab\" kind=\"function\">\n+ <name>unsetTimeValue</name>\n </member>\n </compound>\n- <compound refid=\"tests_2matio_8cpp\" kind=\"file\">\n- <name>matio.cpp</name>\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=\"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=\"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=\"tests_2tngio_8cpp\" kind=\"file\">\n <name>tngio.cpp</name>\n </compound>\n <compound refid=\"tngio_8cpp\" kind=\"file\">\n <name>tngio.cpp</name>\n <member refid=\"tngio_8cpp_1aba3926080c8280b7e65a0de5f55577c6\" kind=\"typedef\">\n <name>tng_trajectory_t</name>\n@@ -83681,35 +84170,14 @@\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=\"tests_2timecontrol_8cpp\" kind=\"file\">\n- <name>timecontrol.cpp</name>\n- </compound>\n- <compound refid=\"timecontrol_8cpp\" kind=\"file\">\n- <name>timecontrol.cpp</name>\n- <member refid=\"timecontrol_8cpp_1a111e68d9dbee5453934ba1aed850f432\" kind=\"variable\">\n- <name>timecontrol</name>\n- </member>\n- <member refid=\"timecontrol_8cpp_1a0cd4719a366390c4175b9d8ff71a859e\" kind=\"variable\">\n- <name>g_timeControlMutex</name>\n- </member>\n- <member refid=\"timecontrol_8cpp_1a367f6ebee9e057f5f1ed5c5a14597b3a\" kind=\"function\">\n- <name>timeValue</name>\n- </member>\n- <member refid=\"timecontrol_8cpp_1a0cb8ede6b554538731124f8a1113b6b0\" kind=\"function\">\n- <name>setTimeValue</name>\n- </member>\n- <member refid=\"timecontrol_8cpp_1a568ef2f06c5d9a73cbcc965c29cb32ab\" kind=\"function\">\n- <name>unsetTimeValue</name>\n- </member>\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@@ -86054,14 +86522,80 @@\n <member refid=\"gmx__bundle_8cpp_1a98289b67ef7d487f3b11a68063c2276c\" kind=\"function\">\n <name>dump_axes</name>\n </member>\n <member refid=\"gmx__bundle_8cpp_1ac095c401abfb1ada847de8b7c978d4af\" kind=\"function\">\n <name>gmx_bundle</name>\n </member>\n </compound>\n+ <compound refid=\"gmx__chi_8cpp\" kind=\"file\">\n+ <name>gmx_chi.cpp</name>\n+ <member refid=\"gmx__chi_8cpp_1a4262b659dd03f71a3fd04e97851302d1\" kind=\"define\">\n+ <name>INDEX</name>\n+ </member>\n+ <member refid=\"gmx__chi_8cpp_1a2b0493e4bfe7e2a3664e1c969df57d6c\" kind=\"define\">\n+ <name>NKKKPHI</name>\n+ </member>\n+ <member refid=\"gmx__chi_8cpp_1a3b19d932c681980f6c24dad9e15569f9\" kind=\"define\">\n+ <name>NKKKPSI</name>\n+ </member>\n+ <member refid=\"gmx__chi_8cpp_1a4ecb31f8bb6f8a286753b3aa648637b7\" kind=\"define\">\n+ <name>NKKKCHI</name>\n+ </member>\n+ <member refid=\"gmx__chi_8cpp_1af4639ca7110acc64ea12a61d6d7a9b9b\" kind=\"define\">\n+ <name>NJC</name>\n+ </member>\n+ <member refid=\"gmx__chi_8cpp_1a9fb1d82db119e585aeab609317f87f01\" kind=\"define\">\n+ <name>NLEG</name>\n+ </member>\n+ <member refid=\"gmx__chi_8cpp_1a8485f4e81de2537e6a0935626167a775\" kind=\"define\">\n+ <name>NFILE</name>\n+ </member>\n+ <member refid=\"gmx__chi_8cpp_1ac95c9851c079cc1a5a7ebdfecd04305f\" kind=\"function\">\n+ <name>bAllowed</name>\n+ </member>\n+ <member refid=\"gmx__chi_8cpp_1a60a1cfc1d9a2f310f8517db3c7b27db6\" kind=\"function\">\n+ <name>make_chi_ind</name>\n+ </member>\n+ <member refid=\"gmx__chi_8cpp_1a930d2aeec1674610bd32d616cb570051\" kind=\"function\">\n+ <name>do_dihcorr</name>\n+ </member>\n+ <member refid=\"gmx__chi_8cpp_1acd19d44a0a79750a2b1fd82ba9b61621\" kind=\"function\">\n+ <name>copy_dih_data</name>\n+ </member>\n+ <member refid=\"gmx__chi_8cpp_1a3121412ce0ca63937f136cba9d4e516c\" kind=\"function\">\n+ <name>dump_em_all</name>\n+ </member>\n+ <member refid=\"gmx__chi_8cpp_1ac1c84a6e2b99dd4ebc8af263d1905011\" kind=\"function\">\n+ <name>reset_one</name>\n+ </member>\n+ <member refid=\"gmx__chi_8cpp_1a793640d78cda35a9c6623db55e65fdfb\" kind=\"function\">\n+ <name>reset_em_all</name>\n+ </member>\n+ <member refid=\"gmx__chi_8cpp_1aafd2c56f2dbf8c105e8b6882bec59cf4\" kind=\"function\">\n+ <name>histogramming</name>\n+ </member>\n+ <member refid=\"gmx__chi_8cpp_1a9249b3c0afa287de22da243318080bb1\" kind=\"function\">\n+ <name>rama_file</name>\n+ </member>\n+ <member refid=\"gmx__chi_8cpp_1a9bf8d7913ca83c49c15ccaeb8afab9ed\" kind=\"function\">\n+ <name>do_rama</name>\n+ </member>\n+ <member refid=\"gmx__chi_8cpp_1a9c33f66c5cd1072c828eeb41eb96f321\" kind=\"function\">\n+ <name>print_transitions</name>\n+ </member>\n+ <member refid=\"gmx__chi_8cpp_1a1bb52bc2104e63d1b1e283f08e4eceec\" kind=\"function\">\n+ <name>order_params</name>\n+ </member>\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__cluster_8cpp\" kind=\"file\">\n <name>gmx_cluster.cpp</name>\n <member refid=\"gmx__cluster_8cpp_1a8485f4e81de2537e6a0935626167a775\" kind=\"define\">\n <name>NFILE</name>\n </member>\n <member refid=\"gmx__cluster_8cpp_1ab1ebaceed7153838a68b0577434e8718\" kind=\"function\">\n <name>lo_ffprintf</name>\n@@ -88571,80 +89105,14 @@\n <member refid=\"sfactor_8h_1a0ad710f8cbbce0f21987cb3a76fbb92c\" kind=\"function\">\n <name>compute_scattering_factor_table</name>\n </member>\n </compound>\n <compound refid=\"entropy_8cpp\" kind=\"file\">\n <name>entropy.cpp</name>\n </compound>\n- <compound refid=\"gmx__chi_8cpp\" kind=\"file\">\n- <name>gmx_chi.cpp</name>\n- <member refid=\"gmx__chi_8cpp_1a4262b659dd03f71a3fd04e97851302d1\" kind=\"define\">\n- <name>INDEX</name>\n- </member>\n- <member refid=\"gmx__chi_8cpp_1a2b0493e4bfe7e2a3664e1c969df57d6c\" kind=\"define\">\n- <name>NKKKPHI</name>\n- </member>\n- <member refid=\"gmx__chi_8cpp_1a3b19d932c681980f6c24dad9e15569f9\" kind=\"define\">\n- <name>NKKKPSI</name>\n- </member>\n- <member refid=\"gmx__chi_8cpp_1a4ecb31f8bb6f8a286753b3aa648637b7\" kind=\"define\">\n- <name>NKKKCHI</name>\n- </member>\n- <member refid=\"gmx__chi_8cpp_1af4639ca7110acc64ea12a61d6d7a9b9b\" kind=\"define\">\n- <name>NJC</name>\n- </member>\n- <member refid=\"gmx__chi_8cpp_1a9fb1d82db119e585aeab609317f87f01\" kind=\"define\">\n- <name>NLEG</name>\n- </member>\n- <member refid=\"gmx__chi_8cpp_1a8485f4e81de2537e6a0935626167a775\" kind=\"define\">\n- <name>NFILE</name>\n- </member>\n- <member refid=\"gmx__chi_8cpp_1ac95c9851c079cc1a5a7ebdfecd04305f\" kind=\"function\">\n- <name>bAllowed</name>\n- </member>\n- <member refid=\"gmx__chi_8cpp_1a60a1cfc1d9a2f310f8517db3c7b27db6\" kind=\"function\">\n- <name>make_chi_ind</name>\n- </member>\n- <member refid=\"gmx__chi_8cpp_1a930d2aeec1674610bd32d616cb570051\" kind=\"function\">\n- <name>do_dihcorr</name>\n- </member>\n- <member refid=\"gmx__chi_8cpp_1acd19d44a0a79750a2b1fd82ba9b61621\" kind=\"function\">\n- <name>copy_dih_data</name>\n- </member>\n- <member refid=\"gmx__chi_8cpp_1a3121412ce0ca63937f136cba9d4e516c\" kind=\"function\">\n- <name>dump_em_all</name>\n- </member>\n- <member refid=\"gmx__chi_8cpp_1ac1c84a6e2b99dd4ebc8af263d1905011\" kind=\"function\">\n- <name>reset_one</name>\n- </member>\n- <member refid=\"gmx__chi_8cpp_1a793640d78cda35a9c6623db55e65fdfb\" kind=\"function\">\n- <name>reset_em_all</name>\n- </member>\n- <member refid=\"gmx__chi_8cpp_1aafd2c56f2dbf8c105e8b6882bec59cf4\" kind=\"function\">\n- <name>histogramming</name>\n- </member>\n- <member refid=\"gmx__chi_8cpp_1a9249b3c0afa287de22da243318080bb1\" kind=\"function\">\n- <name>rama_file</name>\n- </member>\n- <member refid=\"gmx__chi_8cpp_1a9bf8d7913ca83c49c15ccaeb8afab9ed\" kind=\"function\">\n- <name>do_rama</name>\n- </member>\n- <member refid=\"gmx__chi_8cpp_1a9c33f66c5cd1072c828eeb41eb96f321\" kind=\"function\">\n- <name>print_transitions</name>\n- </member>\n- <member refid=\"gmx__chi_8cpp_1a1bb52bc2104e63d1b1e283f08e4eceec\" kind=\"function\">\n- <name>order_params</name>\n- </member>\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@@ -89573,14 +90041,62 @@\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 refid=\"editconf_8cpp_1a38ee046e27d6491e61b2012c65581607\" kind=\"function\">\n+ <name>calc_mass</name>\n+ </member>\n+ <member refid=\"editconf_8cpp_1a8a975d712753737b20f3afa3f7d61747\" kind=\"function\">\n+ <name>calc_geom</name>\n+ </member>\n+ <member refid=\"editconf_8cpp_1a75290ce07158cdb972a3bc8ec967d478\" kind=\"function\">\n+ <name>center_conf</name>\n+ </member>\n+ <member refid=\"editconf_8cpp_1a96713aa6a22d50cfede74a3666e16db8\" kind=\"function\">\n+ <name>scale_conf</name>\n+ </member>\n+ <member refid=\"editconf_8cpp_1ac44b90372c8de55bc6ecc61dce5ea0f0\" kind=\"function\">\n+ <name>read_bfac</name>\n+ </member>\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_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@@ -90065,20 +90581,14 @@\n <member refid=\"gmxcpp_8h_1aeae6c0574352a05649a344de5a38c911\" kind=\"function\">\n <name>checkAndWarnForUnusedDefines</name>\n </member>\n </compound>\n <compound refid=\"gpp__atomtype_8h\" kind=\"file\">\n <name>gpp_atomtype.h</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=\"gpp__bond__atomtype_8h\" kind=\"file\">\n <name>gpp_bond_atomtype.h</name>\n </compound>\n <compound refid=\"gpp__nextnb_8cpp\" kind=\"file\">\n <name>gpp_nextnb.cpp</name>\n <member refid=\"gpp__nextnb_8cpp_1a03602cf42d3a33820255abef54f2fb69\" kind=\"define\">\n <name>prints</name>\n@@ -90134,14 +90644,125 @@\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@@ -90566,164 +91187,14 @@\n <member refid=\"pgutil_8h_1ab7d573be4c05079c9566ba7721f49a22\" kind=\"function\">\n <name>search_atom</name>\n </member>\n <member refid=\"pgutil_8h_1a38e725f9fdec4e9d19a9e3744a4e9869\" kind=\"function\">\n <name>search_res_atom</name>\n </member>\n </compound>\n- <compound refid=\"readir_8cpp\" kind=\"file\">\n- <name>readir.cpp</name>\n- <member refid=\"readir_8cpp_1abe263b5e767a01354fdd9e9057d3c596\" kind=\"define\">\n- <name>NOGID</name>\n- </member>\n- <member refid=\"readir_8cpp_1af2390c0f3dbb7ba4103b37e7b2d00426\" kind=\"define\">\n- <name>CHECK</name>\n- </member>\n- <member refid=\"readir_8cpp_1a01e7e8b1522aadd9a794a472c5c7eadd\" kind=\"enum\">\n- <name>GroupCoverage</name>\n- </member>\n- <member refid=\"readir_8cpp_1a01e7e8b1522aadd9a794a472c5c7eaddab1c94ca2fbc3e78fc30069c8d0f01680\" kind=\"enumvalue\">\n- <name>All</name>\n- </member>\n- <member refid=\"readir_8cpp_1a01e7e8b1522aadd9a794a472c5c7eaddaae84db3dd0be7b0c0e40690e7f2f01e3\" kind=\"enumvalue\">\n- <name>AllGenerateRest</name>\n- </member>\n- <member 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<name>maxwell_speed</name>\n@@ -91187,14 +91610,20 @@\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__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@@ -91238,14 +91667,164 @@\n </compound>\n <compound refid=\"pdb2gmx_8cpp\" kind=\"file\">\n 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kind=\"enumvalue\">\n+ <name>Partial</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a01e7e8b1522aadd9a794a472c5c7eadda8925a15a1be6c2ce7739c3e769934a06\" kind=\"enumvalue\">\n+ <name>OneGroup</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a095c5151e70f0b902a7ca31158dfef58\" kind=\"variable\">\n+ <name>inputrecStrings</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1afcdd30c2fcef10eb4b7ce4968019f8be\" kind=\"variable\">\n+ <name>constraints</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1ace2a857b0a5d370a27b31d41f4d323f2\" kind=\"variable\">\n+ <name>couple_lam</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a101b003105c7c18dbc2d1dadfc97b88a\" kind=\"function\">\n+ <name>init_inputrec_strings</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a58ce4e5a71a1602cc158a4ab420eed80\" kind=\"function\">\n+ <name>done_inputrec_strings</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a3880632f351f719c03730cecf9279852\" kind=\"function\">\n+ <name>getSimTemps</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1ac7588cd87c90b3fc839ce0c746bb4b86\" kind=\"function\">\n+ <name>_low_check</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a6530a6b2d97918e449df4bab896d524d\" kind=\"function\">\n+ <name>check_nst</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1aa3ed0a882fdae06df5d1a8a7c3bc8a95\" kind=\"function\">\n+ <name>process_interaction_modifier</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a564c52ba799b5cb4cb917374007ae35e\" kind=\"function\">\n+ <name>check_ir</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1aa3094b21468b76ff4ff1b61d89699760\" kind=\"function\">\n+ <name>parse_n_real</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1ad71e8820ffd1c83b1582de03cfb70a09\" kind=\"function\">\n+ <name>do_fep_params</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a0126678f3833b0bd1e237f69e11affbe\" kind=\"function\">\n+ <name>do_simtemp_params</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a0cb005ccf93d8db0d7b1e6aefcb0ac04\" kind=\"function\">\n+ <name>convertInts</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a6b0a711848c9b6957fe6c1994593acb5\" kind=\"function\">\n+ <name>convertReals</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a456fb578f139f69f851d36ab37bf5c26\" kind=\"function\">\n+ <name>convertRvecs</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a0b7e7f5fcd421264549a3a276875f985\" kind=\"function\">\n+ <name>do_wall_params</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a5a3d8a86d24dfad42424b07a50eec919\" kind=\"function\">\n+ <name>add_wall_energrps</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a75cce8a6a5696b3549308cd242528b9b\" kind=\"function\">\n+ <name>read_expandedparams</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1ac7d6c2b17894ce76261d37694be08d78\" kind=\"function\">\n+ <name>couple_lambda_has_vdw_on</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a034fee8943493fd83138dd5296837ad2\" kind=\"function\">\n+ <name>get_ir</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a57503601755313c0c36161a3be1b0116\" kind=\"function\">\n+ <name>getGroupIndex</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1aa8ca292b8036779381652b581444e645\" kind=\"function\">\n+ <name>atomGroupRangeValidation</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1aa9253ae83496b0b536f8515d4c210eb9\" kind=\"function\">\n+ <name>do_numbering</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1aa6a9d768375934dd093273aa6a342654\" kind=\"function\">\n+ <name>calc_nrdf</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a0c4a68199dcfc3c2c95fceaf45b3ccde\" kind=\"function\">\n+ <name>do_egp_flag</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a7dd0a2d96cb84ce0df518f8381cada2c\" kind=\"function\">\n+ <name>make_swap_groups</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1ae6446b64decbc6d72f679cb256a5f304\" kind=\"function\">\n+ <name>make_IMD_group</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a71301b84d343dc2e17c5e5c8d8223ece\" kind=\"function\">\n+ <name>checkAndUpdateVcmFreezeGroupConsistency</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a01cf70251d83de84c6480ec91427ffc6\" kind=\"function\">\n+ <name>processEnsembleTemperature</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a97e39d88341060bfb8b7c8d8102665af\" kind=\"function\">\n+ <name>do_index</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a561977b8ff014f3379ffc2fee056db6a\" kind=\"function\">\n+ <name>processConstantAcceleration</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a4539b14f18a2d4f1b4101016677a8521\" kind=\"function\">\n+ <name>check_disre</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1abc73d031fe0a1d0673974103be1c0e9d\" kind=\"function\">\n+ <name>haveAbsoluteReference</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a5d6661cfefa9af6ac2f505c168897065\" kind=\"function\">\n+ <name>havePositionRestraints</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a886543fc1df3043b063e18f13bd58259\" kind=\"function\">\n+ <name>check_combination_rule_differences</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a2df1f4e8d8045de77ad25aae7aa8fc6d\" kind=\"function\">\n+ <name>check_combination_rules</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a184cbea8948fddcc887a8f53dbb26745\" kind=\"function\">\n+ <name>allTrue</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a740971710293dc8210f397f02c37d5e2\" kind=\"function\">\n+ <name>checksForFepLambaLargerOne</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a24bb6f30a03aa1b36afdf091c262c393\" kind=\"function\">\n+ <name>triple_check</name>\n+ </member>\n+ <member refid=\"readir_8cpp_1a97b5704fec754d0bf98c4093c80263bb\" kind=\"function\">\n+ <name>double_check</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"tests_2readir_8cpp\" kind=\"file\">\n+ <name>readir.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@@ -91937,20 +92516,14 @@\n </compound>\n <compound refid=\"xlate_8h\" kind=\"file\">\n <name>xlate.h</name>\n <member refid=\"xlate_8h_1ab0587c1699a933ecd707912962bd383d\" kind=\"function\">\n <name>rename_atoms</name>\n </member>\n </compound>\n- <compound refid=\"clfftinitializer_8cpp\" kind=\"file\">\n- <name>clfftinitializer.cpp</name>\n- </compound>\n- <compound refid=\"tests_2clfftinitializer_8cpp\" kind=\"file\">\n- <name>clfftinitializer.cpp</name>\n- </compound>\n <compound refid=\"clfftinitializer_8h\" kind=\"file\">\n <name>clfftinitializer.h</name>\n </compound>\n <compound refid=\"device__context_8cpp\" kind=\"file\">\n <name>device_context.cpp</name>\n </compound>\n <compound refid=\"device__context_8h\" kind=\"file\">\n@@ -92000,14 +92573,20 @@\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@@ -92525,14 +93104,20 @@\n <member refid=\"hiputils_8h_1ad1dadd76cfc1bee0acf60da3805ba3e3\" kind=\"function\">\n <name>prepareGpuKernelArguments</name>\n </member>\n <member refid=\"hiputils_8h_1a14cfed488c64f4701d9e4c0fcd15fa6d\" kind=\"function\">\n <name>launchGpuKernel</name>\n </member>\n </compound>\n+ <compound refid=\"hostallocator_8cpp\" kind=\"file\">\n+ <name>hostallocator.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2hostallocator_8cpp\" kind=\"file\">\n+ <name>hostallocator.cpp</name>\n+ </compound>\n <compound refid=\"hostallocator_8h\" kind=\"file\">\n <name>hostallocator.h</name>\n </compound>\n <compound refid=\"nvshmem__utils_8cpp\" kind=\"file\">\n <name>nvshmem_utils.cpp</name>\n </compound>\n <compound refid=\"nvshmem__utils_8h\" kind=\"file\">\n@@ -92669,26 +93254,26 @@\n <member refid=\"sycl__kernel__utils_8h_1ad5c41522362d208f4976353ae328d202\" kind=\"function\">\n <name>subGroupBarrier</name>\n </member>\n </compound>\n <compound refid=\"syclutils_8h\" kind=\"file\">\n <name>syclutils.h</name>\n </compound>\n+ <compound refid=\"clfftinitializer_8cpp\" kind=\"file\">\n+ <name>clfftinitializer.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2clfftinitializer_8cpp\" kind=\"file\">\n+ <name>clfftinitializer.cpp</name>\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@@ -92699,20 +93284,14 @@\n </compound>\n <compound refid=\"devicetransfers__sycl_8cpp\" kind=\"file\">\n <name>devicetransfers_sycl.cpp</name>\n </compound>\n <compound refid=\"gpueventsynchronizer_8cpp\" kind=\"file\">\n <name>gpueventsynchronizer.cpp</name>\n </compound>\n- <compound refid=\"hostallocator_8cpp\" kind=\"file\">\n- <name>hostallocator.cpp</name>\n- </compound>\n- <compound refid=\"tests_2hostallocator_8cpp\" kind=\"file\">\n- <name>hostallocator.cpp</name>\n- </compound>\n <compound refid=\"nvshmem__test_8cpp\" kind=\"file\">\n <name>nvshmem_test.cpp</name>\n </compound>\n <compound refid=\"pinnedmemorychecker_8cpp\" kind=\"file\">\n <name>pinnedmemorychecker.cpp</name>\n </compound>\n <compound refid=\"typecasts_8cpp\" kind=\"file\">\n@@ -92867,14 +93446,20 @@\n <member refid=\"architecture_8h_1a965bb789642e63d96bbba0c303109a68\" kind=\"define\">\n <name>GMX_IS_X86_32</name>\n </member>\n <member refid=\"architecture_8h_1a5049871d3b2298b99b58e3663ee8cd49\" kind=\"define\">\n <name>GMX_IS_X86_64</name>\n </member>\n </compound>\n+ <compound refid=\"cpuinfo_8cpp\" kind=\"file\">\n+ <name>cpuinfo.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2cpuinfo_8cpp\" kind=\"file\">\n+ <name>cpuinfo.cpp</name>\n+ </compound>\n <compound refid=\"cpuinfo_8h\" kind=\"file\">\n <name>cpuinfo.h</name>\n </compound>\n <compound refid=\"detecthardware_8cpp\" kind=\"file\">\n <name>detecthardware.cpp</name>\n </compound>\n <compound refid=\"detecthardware_8h\" kind=\"file\">\n@@ -93407,20 +93992,14 @@\n </compound>\n <compound refid=\"simd__support_8cpp\" kind=\"file\">\n <name>simd_support.cpp</name>\n </compound>\n <compound refid=\"simd__support_8h\" kind=\"file\">\n <name>simd_support.h</name>\n </compound>\n- <compound refid=\"cpuinfo_8cpp\" kind=\"file\">\n- <name>cpuinfo.cpp</name>\n- </compound>\n- <compound refid=\"tests_2cpuinfo_8cpp\" kind=\"file\">\n- <name>cpuinfo.cpp</name>\n- </compound>\n <compound refid=\"device__management_8cpp\" kind=\"file\">\n <name>device_management.cpp</name>\n <member refid=\"device__management_8cpp_1a0579937ac9ed3975d887a3d976d94899\" kind=\"function\">\n <name>findDevices</name>\n </member>\n <member refid=\"device__management_8cpp_1a2151c2e4fcc6447a9d753c00748b0aa0\" kind=\"function\">\n <name>setActiveDevice</name>\n@@ -93827,14 +94406,35 @@\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@@ -93851,14 +94451,29 @@\n </compound>\n <compound refid=\"pairs_8h\" kind=\"file\">\n <name>pairs.h</name>\n <member refid=\"pairs_8h_1ace5a086b59154b99c7d2f5c4c91a4117\" kind=\"function\">\n <name>do_pairs</name>\n </member>\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+ </member>\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=\"position__restraints_8h\" kind=\"file\">\n <name>position_restraints.h</name>\n <member refid=\"position__restraints_8h_1a1c4990a93b04b1744b635492a3be9c22\" kind=\"function\">\n <name>posres_wrapper</name>\n </member>\n <member refid=\"position__restraints_8h_1a4e01c646def2d038cc374a83bf721751\" kind=\"function\">\n <name>posres_wrapper_lambda</name>\n@@ -93932,28 +94547,58 @@\n <member refid=\"pairs_8cpp_1a22308eced2305dcd0b36750636c6e8f6\" kind=\"function\">\n <name>do_pairs</name>\n </member>\n </compound>\n <compound refid=\"tests_2pairs_8cpp\" kind=\"file\">\n <name>pairs.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+ <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=\"position__restraints_8cpp_1a4e01c646def2d038cc374a83bf721751\" kind=\"function\">\n- <name>posres_wrapper_lambda</name>\n+ <member refid=\"api_2legacy_2include_2gromacs_2math_2utilities_8h_1a1ec29a11264be6ff399bb9409b7e6e69ac6eea0560cd6f377e78dff2c85cc9122\" kind=\"enumvalue\">\n+ <name>Safe</name>\n </member>\n- <member refid=\"position__restraints_8cpp_1a49ca1c053c4bd609b84cc739e9df0bfa\" kind=\"function\">\n- <name>fbposres_wrapper</name>\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=\"tests_2position__restraints_8cpp\" kind=\"file\">\n- <name>position_restraints.cpp</name>\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@@ -93977,20 +94622,14 @@\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=\"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 <name>do_fit.cpp</name>\n <member refid=\"do__fit_8cpp_1a72004668f43132352d867a0e13c7032e\" kind=\"function\">\n <name>calc_similar_ind</name>\n </member>\n <member refid=\"do__fit_8cpp_1a78414cbcd1429af54a6c046b1f106e75\" kind=\"function\">\n <name>rmsdev_ind</name>\n@@ -94016,19 +94655,19 @@\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=\"gausstransform_8cpp\" kind=\"file\">\n- <name>gausstransform.cpp</name>\n+ <compound refid=\"functions_8cpp\" kind=\"file\">\n+ <name>functions.cpp</name>\n </compound>\n- <compound refid=\"tests_2gausstransform_8cpp\" kind=\"file\">\n- <name>gausstransform.cpp</name>\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@@ -94181,14 +94820,20 @@\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=\"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=\"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 <name>jacobi</name>\n@@ -94199,14 +94844,20 @@\n <member refid=\"nrjac_8cpp_1a7df4ca6b4e4db74c4e58711242677763\" kind=\"function\">\n <name>jacobi</name>\n </member>\n <member refid=\"nrjac_8cpp_1a1e3a4070205deab90fbe44bdc6e741b6\" kind=\"function\">\n <name>m_inv_gen</name>\n </member>\n </compound>\n+ <compound refid=\"optimization_8cpp\" kind=\"file\">\n+ <name>optimization.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2optimization_8cpp\" kind=\"file\">\n+ <name>optimization.cpp</name>\n+ </compound>\n <compound refid=\"arrayrefwithpadding_8cpp\" kind=\"file\">\n <name>arrayrefwithpadding.cpp</name>\n </compound>\n <compound refid=\"boxmatrix_8cpp\" kind=\"file\">\n <name>boxmatrix.cpp</name>\n </compound>\n <compound refid=\"complex_8cpp\" kind=\"file\">\n@@ -94220,59 +94871,80 @@\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=\"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>\n- <compound refid=\"functions_8cpp\" kind=\"file\">\n- <name>functions.cpp</name>\n+ <compound refid=\"gausstransform_8cpp\" kind=\"file\">\n+ <name>gausstransform.cpp</name>\n </compound>\n- <compound refid=\"tests_2functions_8cpp\" kind=\"file\">\n- <name>functions.cpp</name>\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=\"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=\"optimization_8cpp\" kind=\"file\">\n- <name>optimization.cpp</name>\n- </compound>\n- <compound refid=\"tests_2optimization_8cpp\" kind=\"file\">\n- <name>optimization.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 <name>testarrayrefs.h</name>\n </compound>\n <compound refid=\"vectypes_8cpp\" kind=\"file\">\n <name>vectypes.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=\"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@@ -94313,14 +94985,20 @@\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@@ -94928,14 +95606,20 @@\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@@ -95090,14 +95774,56 @@\n <member refid=\"forcerec_8cpp_1a002be99447184e86bd915e64b04990eb\" kind=\"function\">\n <name>cutoff_inf</name>\n </member>\n <member refid=\"forcerec_8cpp_1a09ac98a471c08df1d4924dd3badb8fb4\" kind=\"function\">\n <name>init_forcerec</name>\n </member>\n </compound>\n+ <compound refid=\"mdlib_2forcerec_8h\" kind=\"file\">\n+ <name>forcerec.h</name>\n+ <member refid=\"mdlib_2forcerec_8h_1ad574743856f12c6c61adac4638616557\" kind=\"function\">\n+ <name>makeNonBondedParameterLists</name>\n+ </member>\n+ <member refid=\"mdlib_2forcerec_8h_1adda2d38d66ca97ecf4b9a30da8430055\" kind=\"function\">\n+ <name>makeLJPmeC6GridCorrectionParameters</name>\n+ </member>\n+ <member refid=\"mdlib_2forcerec_8h_1a1e7606eaffdcf505126926cfe52933de\" kind=\"function\">\n+ <name>forcerec_set_ranges</name>\n+ </member>\n+ <member refid=\"mdlib_2forcerec_8h_1a2d02f546d7c44d487ce3fc6829d0bf1d\" kind=\"function\">\n+ <name>init_interaction_const_tables</name>\n+ </member>\n+ <member refid=\"mdlib_2forcerec_8h_1a09ac98a471c08df1d4924dd3badb8fb4\" kind=\"function\">\n+ <name>init_forcerec</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"mdtypes_2forcerec_8h\" kind=\"file\">\n+ <name>forcerec.h</name>\n+ <member refid=\"mdtypes_2forcerec_8h_1ae4d0152c2412406295210b2b6633a004\" kind=\"define\">\n+ <name>GMX_CUTOFF_INF</name>\n+ </member>\n+ <member refid=\"mdtypes_2forcerec_8h_1a5063d5dcccfb8867ca5de35a52493304\" kind=\"define\">\n+ <name>C6</name>\n+ </member>\n+ <member refid=\"mdtypes_2forcerec_8h_1ae635fdf2791c00da8444ec339f789e23\" kind=\"define\">\n+ <name>C12</name>\n+ </member>\n+ <member refid=\"mdtypes_2forcerec_8h_1adf04f95ffc1466411b3ce28490b26aea\" kind=\"define\">\n+ <name>BHAMC</name>\n+ </member>\n+ <member refid=\"mdtypes_2forcerec_8h_1a918ce62f3b1ff5871fc8e1c319113861\" kind=\"define\">\n+ <name>BHAMA</name>\n+ </member>\n+ <member refid=\"mdtypes_2forcerec_8h_1a4d2d7382889f102ba1d95a1682f75743\" kind=\"define\">\n+ <name>BHAMB</name>\n+ </member>\n+ <member refid=\"mdtypes_2forcerec_8h_1a002be99447184e86bd915e64b04990eb\" kind=\"function\">\n+ <name>cutoff_inf</name>\n+ </member>\n+ </compound>\n <compound refid=\"freeenergyparameters_8h\" kind=\"file\">\n <name>freeenergyparameters.h</name>\n </compound>\n <compound refid=\"gmx__omp__nthreads_8cpp\" kind=\"file\">\n <name>gmx_omp_nthreads.cpp</name>\n <member refid=\"gmx__omp__nthreads_8cpp_1a50e637fc24b5b017d7a0bff2128cfad4\" kind=\"variable\">\n <name>modth</name>\n@@ -95825,20 +96551,14 @@\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@@ -96083,20 +96803,14 @@\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=\"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=\"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 <name>boxs_nm</name>\n@@ -96251,14 +96965,20 @@\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_2updategroups_8cpp\" kind=\"file\">\n@@ -96272,26 +96992,41 @@\n </compound>\n <compound refid=\"updategroupscog_8cpp\" kind=\"file\">\n <name>updategroupscog.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@@ -96569,20 +97304,14 @@\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@@ -96608,17 +97337,110 @@\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@@ -96626,14 +97448,23 @@\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@@ -96728,14 +97559,20 @@\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@@ -96752,14 +97589,59 @@\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@@ -96917,14 +97799,20 @@\n </compound>\n <compound refid=\"awh__history_8h\" kind=\"file\">\n <name>awh_history.h</name>\n </compound>\n <compound refid=\"awh__params_8h\" kind=\"file\">\n <name>awh_params.h</name>\n </compound>\n+ <compound refid=\"checkpointdata_8cpp\" kind=\"file\">\n+ <name>checkpointdata.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2checkpointdata_8cpp\" kind=\"file\">\n+ <name>checkpointdata.cpp</name>\n+ </compound>\n <compound refid=\"checkpointdata_8h\" kind=\"file\">\n <name>checkpointdata.h</name>\n </compound>\n <compound refid=\"commrec_8cpp\" kind=\"file\">\n <name>commrec.cpp</name>\n </compound>\n <compound refid=\"commrec_8h\" kind=\"file\">\n@@ -97052,56 +97940,14 @@\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=\"mdlib_2forcerec_8h\" kind=\"file\">\n- <name>forcerec.h</name>\n- <member refid=\"mdlib_2forcerec_8h_1ad574743856f12c6c61adac4638616557\" kind=\"function\">\n- <name>makeNonBondedParameterLists</name>\n- </member>\n- <member refid=\"mdlib_2forcerec_8h_1adda2d38d66ca97ecf4b9a30da8430055\" kind=\"function\">\n- <name>makeLJPmeC6GridCorrectionParameters</name>\n- </member>\n- <member refid=\"mdlib_2forcerec_8h_1a1e7606eaffdcf505126926cfe52933de\" kind=\"function\">\n- <name>forcerec_set_ranges</name>\n- </member>\n- <member refid=\"mdlib_2forcerec_8h_1a2d02f546d7c44d487ce3fc6829d0bf1d\" kind=\"function\">\n- <name>init_interaction_const_tables</name>\n- </member>\n- <member refid=\"mdlib_2forcerec_8h_1a09ac98a471c08df1d4924dd3badb8fb4\" kind=\"function\">\n- <name>init_forcerec</name>\n- </member>\n- </compound>\n- <compound refid=\"mdtypes_2forcerec_8h\" kind=\"file\">\n- <name>forcerec.h</name>\n- <member refid=\"mdtypes_2forcerec_8h_1ae4d0152c2412406295210b2b6633a004\" kind=\"define\">\n- <name>GMX_CUTOFF_INF</name>\n- </member>\n- <member refid=\"mdtypes_2forcerec_8h_1a5063d5dcccfb8867ca5de35a52493304\" kind=\"define\">\n- <name>C6</name>\n- </member>\n- <member refid=\"mdtypes_2forcerec_8h_1ae635fdf2791c00da8444ec339f789e23\" kind=\"define\">\n- <name>C12</name>\n- </member>\n- <member refid=\"mdtypes_2forcerec_8h_1adf04f95ffc1466411b3ce28490b26aea\" kind=\"define\">\n- <name>BHAMC</name>\n- </member>\n- <member refid=\"mdtypes_2forcerec_8h_1a918ce62f3b1ff5871fc8e1c319113861\" kind=\"define\">\n- <name>BHAMA</name>\n- </member>\n- <member refid=\"mdtypes_2forcerec_8h_1a4d2d7382889f102ba1d95a1682f75743\" kind=\"define\">\n- <name>BHAMB</name>\n- </member>\n- <member refid=\"mdtypes_2forcerec_8h_1a002be99447184e86bd915e64b04990eb\" kind=\"function\">\n- <name>cutoff_inf</name>\n- </member>\n- </compound>\n <compound refid=\"group_8cpp\" kind=\"file\">\n <name>group.cpp</name>\n </compound>\n <compound refid=\"group_8h\" kind=\"file\">\n <name>group.h</name>\n <member refid=\"group_8h_1ac9e8d2b7485d668243fac31c7541b2b1\" kind=\"define\">\n <name>GID</name>\n@@ -97535,14 +98381,20 @@\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@@ -97724,20 +98576,14 @@\n </compound>\n <compound refid=\"swaphistory_8h\" kind=\"file\">\n <name>swaphistory.h</name>\n <member refid=\"swaphistory_8h_1a9a3872a2803189eaef2cd341e21d7b49\" kind=\"typedef\">\n <name>swaphistory_t</name>\n </member>\n </compound>\n- <compound refid=\"checkpointdata_8cpp\" kind=\"file\">\n- <name>checkpointdata.cpp</name>\n- </compound>\n- <compound refid=\"tests_2checkpointdata_8cpp\" kind=\"file\">\n- <name>checkpointdata.cpp</name>\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@@ -97745,20 +98591,14 @@\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@@ -97766,86 +98606,14 @@\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@@ -99083,14 +99851,29 @@\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@@ -99245,29 +100028,14 @@\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@@ -99284,14 +100052,20 @@\n </compound>\n <compound refid=\"testsystem_8h\" kind=\"file\">\n <name>testsystem.h</name>\n </compound>\n <compound refid=\"helpformat_8h\" kind=\"file\">\n <name>helpformat.h</name>\n </compound>\n+ <compound refid=\"helpmanager_8cpp\" kind=\"file\">\n+ <name>helpmanager.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2helpmanager_8cpp\" kind=\"file\">\n+ <name>helpmanager.cpp</name>\n+ </compound>\n <compound refid=\"helpmanager_8h\" kind=\"file\">\n <name>helpmanager.h</name>\n </compound>\n <compound refid=\"helptopic_8cpp\" kind=\"file\">\n <name>helptopic.cpp</name>\n </compound>\n <compound refid=\"helptopic_8h\" kind=\"file\">\n@@ -99311,20 +100085,14 @@\n </compound>\n <compound refid=\"helpformat_8cpp\" kind=\"file\">\n <name>helpformat.cpp</name>\n </compound>\n <compound refid=\"tests_2helpformat_8cpp\" kind=\"file\">\n <name>helpformat.cpp</name>\n </compound>\n- <compound refid=\"helpmanager_8cpp\" kind=\"file\">\n- <name>helpmanager.cpp</name>\n- </compound>\n- <compound refid=\"tests_2helpmanager_8cpp\" kind=\"file\">\n- <name>helpmanager.cpp</name>\n- </compound>\n <compound refid=\"helpwritercontext_8cpp\" kind=\"file\">\n <name>helpwritercontext.cpp</name>\n </compound>\n <compound refid=\"tests_2helpwritercontext_8cpp\" kind=\"file\">\n <name>helpwritercontext.cpp</name>\n </compound>\n <compound refid=\"mock__helptopic_8cpp\" kind=\"file\">\n@@ -99356,14 +100124,20 @@\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=\"filenameoptionmanager_8cpp\" kind=\"file\">\n+ <name>filenameoptionmanager.cpp</name>\n+ </compound>\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 <compound refid=\"optionmanagercontainer_8h\" kind=\"file\">\n@@ -99371,14 +100145,20 @@\n </compound>\n <compound refid=\"options_8cpp\" kind=\"file\">\n <name>options.cpp</name>\n </compound>\n <compound refid=\"options__impl_8h\" kind=\"file\">\n <name>options_impl.h</name>\n </compound>\n+ <compound refid=\"optionsassigner_8cpp\" kind=\"file\">\n+ <name>optionsassigner.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2optionsassigner_8cpp\" kind=\"file\">\n+ <name>optionsassigner.cpp</name>\n+ </compound>\n <compound refid=\"optionsassigner_8h\" kind=\"file\">\n <name>optionsassigner.h</name>\n </compound>\n <compound refid=\"optionsection_8cpp\" kind=\"file\">\n <name>optionsection.cpp</name>\n </compound>\n <compound refid=\"optionsection_8h\" kind=\"file\">\n@@ -99401,44 +100181,32 @@\n </compound>\n <compound refid=\"filenameoption_8cpp\" kind=\"file\">\n <name>filenameoption.cpp</name>\n </compound>\n <compound refid=\"tests_2filenameoption_8cpp\" kind=\"file\">\n <name>filenameoption.cpp</name>\n </compound>\n- <compound refid=\"filenameoptionmanager_8cpp\" kind=\"file\">\n- <name>filenameoptionmanager.cpp</name>\n- </compound>\n- <compound refid=\"tests_2filenameoptionmanager_8cpp\" kind=\"file\">\n- <name>filenameoptionmanager.cpp</name>\n- </compound>\n <compound refid=\"option_8cpp\" kind=\"file\">\n <name>option.cpp</name>\n </compound>\n- <compound refid=\"optionsassigner_8cpp\" kind=\"file\">\n- <name>optionsassigner.cpp</name>\n- </compound>\n- <compound refid=\"tests_2optionsassigner_8cpp\" kind=\"file\">\n- <name>optionsassigner.cpp</name>\n- </compound>\n <compound refid=\"repeatingsection_8cpp\" kind=\"file\">\n <name>repeatingsection.cpp</name>\n </compound>\n- <compound refid=\"tests_2treesupport_8cpp\" kind=\"file\">\n- <name>treesupport.cpp</name>\n- </compound>\n- <compound refid=\"treesupport_8cpp\" kind=\"file\">\n- <name>treesupport.cpp</name>\n- </compound>\n <compound refid=\"tests_2timeunitmanager_8cpp\" kind=\"file\">\n <name>timeunitmanager.cpp</name>\n </compound>\n <compound refid=\"timeunitmanager_8cpp\" kind=\"file\">\n <name>timeunitmanager.cpp</name>\n </compound>\n+ <compound refid=\"tests_2treesupport_8cpp\" kind=\"file\">\n+ <name>treesupport.cpp</name>\n+ </compound>\n+ <compound refid=\"treesupport_8cpp\" kind=\"file\">\n+ <name>treesupport.cpp</name>\n+ </compound>\n <compound refid=\"treesupport_8h\" kind=\"file\">\n <name>treesupport.h</name>\n </compound>\n <compound refid=\"valueconverter_8h\" kind=\"file\">\n <name>valueconverter.h</name>\n </compound>\n <compound refid=\"valuestore_8h\" kind=\"file\">\n@@ -99605,149 +100373,14 @@\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=\"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=\"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- </member>\n- <member refid=\"pbcmethods_8cpp_1a04b87efed9af260ea5f49bfa873aa70e\" kind=\"function\">\n- <name>put_residue_com_in_box</name>\n- </member>\n- <member refid=\"pbcmethods_8cpp_1ac6f8bba9977d70579e00ae10dc9af99d\" kind=\"function\">\n- <name>center_x</name>\n- </member>\n- </compound>\n- <compound refid=\"rmpbc_8cpp\" kind=\"file\">\n- <name>rmpbc.cpp</name>\n- <member refid=\"rmpbc_8cpp_1ac536bf490466c30e00e7cb4a85675040\" kind=\"function\">\n- <name>gmx_rmpbc_get_graph</name>\n- </member>\n- <member refid=\"rmpbc_8cpp_1aa252c0fc00c4272a6bdec0441829b8ee\" kind=\"function\">\n- <name>gmx_rmpbc_init</name>\n- </member>\n- <member refid=\"rmpbc_8cpp_1a07d42c6ace1e89b4ce56f216e9da69e1\" kind=\"function\">\n- <name>gmx_rmpbc_init</name>\n- </member>\n- <member refid=\"rmpbc_8cpp_1a351e2acb4b7354ea4ac287f326454c71\" kind=\"function\">\n- <name>gmx_rmpbc_done</name>\n- </member>\n- <member refid=\"rmpbc_8cpp_1a764437d343086ba1a909940208e96d8e\" kind=\"function\">\n- <name>gmx_rmpbc_ePBC</name>\n- </member>\n- <member refid=\"rmpbc_8cpp_1a01d27f3c880651f09bd792882dd50311\" kind=\"function\">\n- <name>gmx_rmpbc_apply</name>\n- </member>\n- <member refid=\"rmpbc_8cpp_1a9f55260729ac048abaec272ff3e00e5b\" kind=\"function\">\n- <name>gmx_rmpbc_copy</name>\n- </member>\n- <member refid=\"rmpbc_8cpp_1aea3141b86177903310331352c7d8610c\" kind=\"function\">\n- <name>gmx_rmpbc_trxfr</name>\n- </member>\n- <member refid=\"rmpbc_8cpp_1a4e2e91b8082ca3ff1f0e855c1117fd03\" kind=\"function\">\n- <name>rm_gropbc</name>\n- </member>\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>\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@@ -99875,14 +100508,149 @@\n <member refid=\"pbc_8cpp_1a6d40eaad92c0f593734446b2b457bb62\" kind=\"function\">\n <name>setBoxDeformationRate</name>\n </member>\n </compound>\n <compound refid=\"tests_2pbc_8cpp\" kind=\"file\">\n <name>pbc.cpp</name>\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=\"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+ 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<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=\"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=\"pull_8h\" kind=\"file\">\n@@ -100037,14 +100805,164 @@\n <member refid=\"output_8h_1a03a31b1f513efb311037d8520ddb62d5\" kind=\"function\">\n <name>pull_print_output</name>\n </member>\n <member refid=\"output_8h_1a693166a29d07aa8974ebaef30bd38da3\" kind=\"function\">\n <name>initPullHistory</name>\n </member>\n </compound>\n+ <compound refid=\"gromacs_2pulling_2pull_8cpp\" kind=\"file\">\n+ <name>pull.cpp</name>\n+ <member refid=\"gromacs_2pulling_2pull_8cpp_1a8cab498105adcce8fd4fc8bf4984a127\" kind=\"typedef\">\n+ <name>Lock</name>\n+ </member>\n+ <member 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refid=\"gromacs_2pulling_2pull_8cpp_1aee0faab178e24c4b71e7b90a6765cbdf\" kind=\"function\">\n+ <name>pull_conversion_factor_internal2userinput</name>\n+ </member>\n+ <member refid=\"gromacs_2pulling_2pull_8cpp_1aa12dce7db7b1b37348c5a1510453c7ad\" kind=\"function\">\n+ <name>apply_forces_grp_part</name>\n+ </member>\n+ <member refid=\"gromacs_2pulling_2pull_8cpp_1af5166691587829e237555b55191ce991\" kind=\"function\">\n+ <name>apply_forces_grp</name>\n+ </member>\n+ <member refid=\"gromacs_2pulling_2pull_8cpp_1ac1ee863f98044aaef082dde37ddadb7e\" kind=\"function\">\n+ <name>apply_forces_cyl_grp</name>\n+ </member>\n+ <member refid=\"gromacs_2pulling_2pull_8cpp_1a983c60df0de16ea81a68eb73fbe4f6ed\" kind=\"function\">\n+ <name>apply_forces_vec_torque</name>\n+ </member>\n+ <member refid=\"gromacs_2pulling_2pull_8cpp_1a9afc3ffe2f474220ec8d2b28123893e1\" kind=\"function\">\n+ <name>apply_forces_coord</name>\n+ </member>\n+ <member 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kind=\"function\">\n+ <name>do_constraint</name>\n+ </member>\n+ <member refid=\"gromacs_2pulling_2pull_8cpp_1a34a81218a0ff44afd8825963029cc202\" kind=\"function\">\n+ <name>add_virial_coord_dr</name>\n+ </member>\n+ <member refid=\"gromacs_2pulling_2pull_8cpp_1a8f802f5fbd1d6d2f8df56185eebc77be\" kind=\"function\">\n+ <name>add_virial_coord</name>\n+ </member>\n+ <member refid=\"gromacs_2pulling_2pull_8cpp_1abc05180c6bab17c57b97335c6ab2df61\" kind=\"function\">\n+ <name>calc_pull_coord_scalar_force_and_potential</name>\n+ </member>\n+ <member refid=\"gromacs_2pulling_2pull_8cpp_1a0a407dd434bc7cdaa08db92aead6f90e\" kind=\"function\">\n+ <name>calculateVectorForces</name>\n+ </member>\n+ <member refid=\"gromacs_2pulling_2pull_8cpp_1a86dbe05b3e003570d0fa27706bebe5df\" kind=\"function\">\n+ <name>register_external_pull_potential</name>\n+ </member>\n+ <member refid=\"gromacs_2pulling_2pull_8cpp_1a537a9559a396a254da5b952be3156fda\" kind=\"function\">\n+ 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refid=\"gromacs_2pulling_2pull_8cpp_1a1a873aa71d3117760e9cafb82c5c7b77\" kind=\"function\">\n+ <name>init_pull_group_index</name>\n+ </member>\n+ <member refid=\"gromacs_2pulling_2pull_8cpp_1a07758b3052de5faa719460ea88621f3b\" kind=\"function\">\n+ <name>init_pull</name>\n+ </member>\n+ <member refid=\"gromacs_2pulling_2pull_8cpp_1a6573fff44255508078bc55688b07d6ff\" kind=\"function\">\n+ <name>destroy_pull</name>\n+ </member>\n+ <member refid=\"gromacs_2pulling_2pull_8cpp_1a0799b226066787980d0c56b7ada28487\" kind=\"function\">\n+ <name>preparePrevStepPullComNewSimulation</name>\n+ </member>\n+ <member refid=\"gromacs_2pulling_2pull_8cpp_1a4d0f8b45f26baa5615589932d5114927\" kind=\"function\">\n+ <name>preparePrevStepPullCom</name>\n+ </member>\n+ <member refid=\"gromacs_2pulling_2pull_8cpp_1a13f47d536a7dbf42621f5b69e5ee603a\" kind=\"function\">\n+ <name>finish_pull</name>\n+ </member>\n+ <member refid=\"gromacs_2pulling_2pull_8cpp_1ae6af89f849fd30d51ca83d0a083f55c7\" kind=\"function\">\n+ <name>pull_have_potential</name>\n+ </member>\n+ <member refid=\"gromacs_2pulling_2pull_8cpp_1a566ce120c039a41fd0bb770a8c3c6724\" kind=\"function\">\n+ <name>pull_have_constraint</name>\n+ </member>\n+ <member refid=\"gromacs_2pulling_2pull_8cpp_1a6aa45e79faa7a773a9d33ec602edb4f6\" kind=\"function\">\n+ <name>pull_have_constraint</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"gromacs_2pulling_2tests_2pull_8cpp\" kind=\"file\">\n+ <name>pull.cpp</name>\n+ </compound>\n+ <compound refid=\"programs_2mdrun_2tests_2pull_8cpp\" kind=\"file\">\n+ <name>pull.cpp</name>\n+ </compound>\n <compound refid=\"pull__internal_8h\" kind=\"file\">\n <name>pull_internal.h</name>\n <member refid=\"pull__internal_8h_1afccd240f973cf154952fb917c9209719\" kind=\"enum\">\n <name/>\n </member>\n <member refid=\"pull__internal_8h_1afccd240f973cf154952fb917c9209719aab4f7e02e961ae3681757f8a6cbefdcd\" kind=\"enumvalue\">\n <name>epgrppbcNONE</name>\n@@ -100070,14 +100988,236 @@\n 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refid=\"gromacs_2pulling_2pull__rotation_8cpp_1a238f4af11b2353cc59966fad2e49a35c\" kind=\"function\">\n+ <name>get_firstlast_slab_ref</name>\n+ </member>\n+ <member refid=\"gromacs_2pulling_2pull__rotation_8cpp_1a4f54b1e71db3d5d941737aa2f415d2a8\" kind=\"function\">\n+ <name>copy_correct_pbc_image</name>\n+ </member>\n+ <member refid=\"gromacs_2pulling_2pull__rotation_8cpp_1a01e76abc26653cbfe4f31bcec35f821b\" kind=\"function\">\n+ <name>init_rot_group</name>\n+ </member>\n+ <member refid=\"gromacs_2pulling_2pull__rotation_8cpp_1ae64cf73e15aa1f7e1589442cf89de71d\" kind=\"function\">\n+ <name>calc_mpi_bufsize</name>\n+ </member>\n+ <member refid=\"gromacs_2pulling_2pull__rotation_8cpp_1adb815e657c72dd4f543bae01d9dcafb8\" kind=\"function\">\n+ <name>init_rot</name>\n+ </member>\n+ <member refid=\"gromacs_2pulling_2pull__rotation_8cpp_1a9a18deb0a281019ecf09574f0f34f302\" kind=\"function\">\n+ <name>rotate_local_reference</name>\n+ </member>\n+ <member refid=\"gromacs_2pulling_2pull__rotation_8cpp_1a7ddf61d333457c34eb1598356bf35aa0\" kind=\"function\">\n+ <name>choose_pbc_image</name>\n+ </member>\n+ <member refid=\"gromacs_2pulling_2pull__rotation_8cpp_1a3095a7dabdedfdf8e8e8eac8f7a2f7e5\" kind=\"function\">\n+ <name>do_rotation</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"programs_2mdrun_2tests_2pull__rotation_8cpp\" kind=\"file\">\n+ <name>pull_rotation.cpp</name>\n+ </compound>\n <compound refid=\"pullcoordexpressionparser_8cpp\" kind=\"file\">\n <name>pullcoordexpressionparser.cpp</name>\n </compound>\n <compound refid=\"pullcoordexpressionparser_8h\" kind=\"file\">\n <name>pullcoordexpressionparser.h</name>\n </compound>\n <compound refid=\"pullutil_8cpp\" kind=\"file\">\n@@ -100166,20 +101306,14 @@\n </compound>\n <compound refid=\"gammadistribution_8h\" kind=\"file\">\n <name>gammadistribution.h</name>\n </compound>\n <compound refid=\"normaldistribution_8h\" kind=\"file\">\n <name>normaldistribution.h</name>\n </compound>\n- <compound refid=\"seed_8cpp\" kind=\"file\">\n- <name>seed.cpp</name>\n- </compound>\n- <compound refid=\"tests_2seed_8cpp\" kind=\"file\">\n- <name>seed.cpp</name>\n- </compound>\n <compound refid=\"seed_8h\" kind=\"file\">\n <name>seed.h</name>\n </compound>\n <compound refid=\"tabulatednormaldistribution_8h\" kind=\"file\">\n <name>tabulatednormaldistribution.h</name>\n </compound>\n <compound refid=\"exponentialdistribution_8cpp\" kind=\"file\">\n@@ -100187,14 +101321,20 @@\n </compound>\n <compound refid=\"gammadistribution_8cpp\" kind=\"file\">\n <name>gammadistribution.cpp</name>\n </compound>\n <compound refid=\"normaldistribution_8cpp\" kind=\"file\">\n <name>normaldistribution.cpp</name>\n </compound>\n+ <compound refid=\"seed_8cpp\" kind=\"file\">\n+ <name>seed.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2seed_8cpp\" kind=\"file\">\n+ <name>seed.cpp</name>\n+ </compound>\n <compound refid=\"tabulatednormaldistribution_8cpp\" kind=\"file\">\n <name>tabulatednormaldistribution.cpp</name>\n </compound>\n <compound refid=\"tests_2tabulatednormaldistribution_8cpp\" kind=\"file\">\n <name>tabulatednormaldistribution.cpp</name>\n </compound>\n <compound refid=\"threefry_8cpp\" kind=\"file\">\n@@ -100211,32 +101351,32 @@\n </compound>\n <compound refid=\"uniformintdistribution_8h\" kind=\"file\">\n <name>uniformintdistribution.h</name>\n </compound>\n <compound refid=\"uniformrealdistribution_8h\" kind=\"file\">\n <name>uniformrealdistribution.h</name>\n </compound>\n- <compound refid=\"manager_8cpp\" kind=\"file\">\n- <name>manager.cpp</name>\n- </compound>\n- <compound refid=\"tests_2manager_8cpp\" kind=\"file\">\n- <name>manager.cpp</name>\n- </compound>\n <compound refid=\"manager_8h\" kind=\"file\">\n <name>manager.h</name>\n </compound>\n <compound refid=\"restraintmdmodule_8cpp\" kind=\"file\">\n <name>restraintmdmodule.cpp</name>\n </compound>\n <compound refid=\"restraintmdmodule_8h\" kind=\"file\">\n <name>restraintmdmodule.h</name>\n </compound>\n <compound refid=\"restraintmdmodule__impl_8h\" kind=\"file\">\n <name>restraintmdmodule_impl.h</name>\n </compound>\n+ <compound refid=\"manager_8cpp\" kind=\"file\">\n+ <name>manager.cpp</name>\n+ </compound>\n+ <compound refid=\"tests_2manager_8cpp\" kind=\"file\">\n+ <name>manager.cpp</name>\n+ </compound>\n <compound refid=\"centerofmass_8cpp\" kind=\"file\">\n <name>centerofmass.cpp</name>\n <member refid=\"centerofmass_8cpp_1aff73012f43a5c78e8e7e547c016c3791\" kind=\"function\">\n <name>gmx_calc_cog</name>\n </member>\n <member refid=\"centerofmass_8cpp_1ae00798d2d3e5e180f274807e3965dc72\" kind=\"function\">\n <name>gmx_calc_com</name>\n@@ -102692,50 +103832,14 @@\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- <name>simd_math.h</name>\n- </compound>\n- <compound refid=\"simd__memory_8h\" kind=\"file\">\n- <name>simd_memory.h</name>\n- </compound>\n- <compound 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 <compound refid=\"include_2gromacs_2simd_2simd_8h\" kind=\"file\">\n <name>simd.h</name>\n <member refid=\"group__module__simd_1ga1578fccdb327f36a2bea338457cbf883\" kind=\"define\">\n <name>GMX_SIMD_HAVE_REAL</name>\n </member>\n <member refid=\"group__module__simd_1ga586ccc19c21a1d5e9c97e15b70822fba\" kind=\"define\">\n <name>GMX_SIMD_REAL_WIDTH</name>\n@@ -102776,14 +103880,50 @@\n <member refid=\"include_2gromacs_2simd_2simd_8h_1a189844f1c8b104833734513c2ae480a9\" kind=\"define\">\n <name>GMX_SIMD4N_REAL_WIDTH</name>\n </member>\n </compound>\n <compound refid=\"tests_2simd_8h\" kind=\"file\">\n <name>simd.h</name>\n </compound>\n+ <compound refid=\"simd__math_8h\" kind=\"file\">\n+ <name>simd_math.h</name>\n+ </compound>\n+ <compound refid=\"simd__memory_8h\" kind=\"file\">\n+ <name>simd_memory.h</name>\n+ </compound>\n+ <compound 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 <compound refid=\"simd4_8cpp\" kind=\"file\">\n <name>simd4.cpp</name>\n </compound>\n <compound refid=\"simd4_8h\" kind=\"file\">\n <name>simd4.h</name>\n </compound>\n <compound refid=\"simd4__floatingpoint_8cpp\" kind=\"file\">\n@@ -102899,14 +104039,164 @@\n <member refid=\"statistics_8h_1a68100806393d728889e7a423f5e03c3f\" kind=\"function\">\n <name>lsq_y_ax_b_xdouble</name>\n </member>\n <member refid=\"statistics_8h_1ac601b9dfe1d72b7d37f7996ebe0757e6\" kind=\"function\">\n <name>lsq_y_ax_b_error</name>\n </member>\n </compound>\n+ <compound refid=\"gromacs_2swap_2swapcoords_8cpp\" kind=\"file\">\n+ <name>swapcoords.cpp</name>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1ae01f464ab62b2ac1e58970652af170ae\" kind=\"enum\">\n+ <name>ChannelHistory</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1ae01f464ab62b2ac1e58970652af170aea6adf97f83acf6453d4a6a4b1070f3754\" kind=\"enumvalue\">\n+ <name>None</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1ae01f464ab62b2ac1e58970652af170aea3c29d0a0f4968daa1791ffa1d4beea9f\" kind=\"enumvalue\">\n+ <name>Ch0</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1ae01f464ab62b2ac1e58970652af170aea936a4642564d32e01bb76bc0419b46b0\" kind=\"enumvalue\">\n+ <name>Ch1</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1ae01f464ab62b2ac1e58970652af170aeae93f994f01c537c4e2f7d8528c3eb5e9\" kind=\"enumvalue\">\n+ <name>Count</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1ab5bbfba4c5cbac801412d67d38f15fe6\" kind=\"enum\">\n+ <name>Domain</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1ab5bbfba4c5cbac801412d67d38f15fe6a6da9eda3ae4e4b0a04aab578a45f4dca\" kind=\"enumvalue\">\n+ <name>Notset</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1ab5bbfba4c5cbac801412d67d38f15fe6a7fc56270e7a70fa81a5935b72eacbe29\" kind=\"enumvalue\">\n+ <name>A</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1ab5bbfba4c5cbac801412d67d38f15fe6a9d5ed678fe57bcca610140957afab571\" kind=\"enumvalue\">\n+ <name>B</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1ab5bbfba4c5cbac801412d67d38f15fe6ae93f994f01c537c4e2f7d8528c3eb5e9\" kind=\"enumvalue\">\n+ <name>Count</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1a4ae4fc4ea4ad7fb18d271a404997ec32\" kind=\"typedef\">\n+ <name>t_compartment</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1ac709ead3a0f84279dedc74fbeefbff4c\" kind=\"typedef\">\n+ <name>t_swapgrp</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1adedbeb637fd32c4baec74755ec4faf30\" kind=\"variable\">\n+ <name>SwS</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1a78162bea3d245f997961c4e89842ef9d\" kind=\"variable\">\n+ <name>SwSEmpty</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1a0c3fa97e09112c270d6740c897c63a63\" kind=\"variable\">\n+ <name>CompStr</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1a9db75e145b70cac7f41f6485548e16c2\" kind=\"variable\">\n+ <name>SwapStr</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1aafea7936c30547955248db4f2323602c\" kind=\"variable\">\n+ <name>DimStr</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1a3713c4908671131f37c8f36457467174\" kind=\"variable\">\n+ <name>ChannelString</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1a8d3219f51d6dd4f57663baf7139a72a0\" kind=\"variable\">\n+ <name>DomainString</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1a77b6a402d1008df6dab97e39aae8c25e\" kind=\"function\">\n+ <name>is_in_channel</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1a728828849bec81a194e577fe23be9e5f\" kind=\"function\">\n+ <name>print_ionlist</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1af701b0cff97e0453bc279d86d0ba0673\" kind=\"function\">\n+ <name>get_molecule_center</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1ab50897b444c6ce3f4547edc7dfdc16dd\" kind=\"function\">\n+ <name>compartment_contains_atom</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1ad7a1b35cf62cd5eb026fba9811a668bb\" kind=\"function\">\n+ <name>update_time_window</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1a1558b848400a73b04408c8de03bc9f9a\" kind=\"function\">\n+ <name>add_to_list</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1a086f8087bf717b593edec6fa94e2c43c\" kind=\"function\">\n+ <name>get_compartment_boundaries</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1a48abd5d72f9b32a001091674c191cd21\" kind=\"function\">\n+ <name>detect_flux_per_channel</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1ae181920c52dccba979a4a541f6fa09b7\" kind=\"function\">\n+ <name>sortMoleculesIntoCompartments</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1a2ba5c82e0b901b0d2bc8190f9fb1d1bb\" kind=\"function\">\n+ <name>get_initial_ioncounts</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1a63688a2d96a14be60358babedf842922\" kind=\"function\">\n+ <name>get_initial_ioncounts_from_cpt</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1a967c28c3b3457b867cf760e04ba9a5ea\" kind=\"function\">\n+ <name>bc_initial_concentrations</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1a32007e69dbe1fc1ea4a019806ffef227\" kind=\"function\">\n+ <name>check_swap_groups</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1af369e4b1d0fb8724e25cf35d0156f289\" kind=\"function\">\n+ <name>get_group_apm_check</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1a4f17032d149901385aec5183808e06dd\" kind=\"function\">\n+ <name>print_ionlist_legend</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1a9e04e622bec9416e9b5b6cd593401ec8\" kind=\"function\">\n+ <name>detect_flux_per_channel_init</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1ae93792afe330e7d0b2d1114e97457986\" kind=\"function\">\n+ <name>outputStartStructureIfWanted</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1a369395d19da57bd943a0927db86f228e\" kind=\"function\">\n+ <name>init_swapstate</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1a68037d4379c6380d861698bf7532d4a7\" kind=\"function\">\n+ <name>getRequestedChargeImbalance</name>\n+ </member>\n+ <member refid=\"gromacs_2swap_2swapcoords_8cpp_1adcd57560b49e78e2dc2f401c4e6d84df\" kind=\"function\">\n+ <name>copyIndicesToGroup</name>\n+ </member>\n+ <member 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@@ -104138,26 +105428,38 @@\n </compound>\n <compound refid=\"pme__error_8h\" kind=\"file\">\n <name>pme_error.h</name>\n <member refid=\"pme__error_8h_1a42920a62354c32b1fb15a43415ae13c1\" kind=\"function\">\n <name>gmx_pme_error</name>\n </member>\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=\"report__methods_8h\" kind=\"file\">\n <name>report_methods.h</name>\n </compound>\n <compound refid=\"convert-tpr-fixture_8h\" kind=\"file\">\n <name>convert-tpr-fixture.h</name>\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=\"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@@ -104255,20 +105557,14 @@\n <member refid=\"make__ndx_8cpp_1ae152e83bae7af9b36641e457dfd6656e\" kind=\"function\">\n <name>gmx_make_ndx</name>\n </member>\n </compound>\n <compound refid=\"tests_2make__ndx_8cpp\" kind=\"file\">\n <name>make_ndx.cpp</name>\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@@ -104564,104 +105860,14 @@\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 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kind=\"file\">\n- <name>atoms.cpp</name>\n- <member refid=\"tests_2atoms_8cpp_1a6bee599ce9c0874fb5eb1a27deb95bde\" kind=\"typedef\">\n- <name>SimulationParticleTestParameters</name>\n- </member>\n- <member refid=\"tests_2atoms_8cpp_1a148cc28e060ef3637b69ab6ac61a3b7f\" kind=\"variable\">\n- <name>testParticleMassOneState</name>\n- </member>\n- <member refid=\"tests_2atoms_8cpp_1ab70c94a78383731636815d207186c987\" kind=\"variable\">\n- <name>testParticleMassTwoState</name>\n- </member>\n- <member refid=\"tests_2atoms_8cpp_1a1d95d44c0bc5e755aef7f25e8dbbce93\" kind=\"variable\">\n- <name>testParticleChargeOneState</name>\n- </member>\n- <member refid=\"tests_2atoms_8cpp_1a1d48865e2903e05f3a0ecf1ddd63fc79\" kind=\"variable\">\n- <name>testParticleChargeTwoState</name>\n- </member>\n- <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@@ -104693,29 +105899,53 @@\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 </member>\n </compound>\n+ <compound refid=\"idef_8cpp\" kind=\"file\">\n+ <name>idef.cpp</name>\n+ <member refid=\"idef_8cpp_1ab76daf2b5f874890d3a95a67a05e353f\" kind=\"function\">\n+ <name>printHarmonicInteraction</name>\n+ </member>\n+ <member refid=\"idef_8cpp_1aea098a8eee7f26b0e54931400cd61298\" kind=\"function\">\n+ <name>pr_iparams</name>\n+ </member>\n+ <member refid=\"idef_8cpp_1a9dfb3c4d57d75cc461e208c79c416e69\" kind=\"function\">\n+ <name>printInteractionParameters</name>\n+ </member>\n+ <member refid=\"idef_8cpp_1aa752d64b3b6b8b5db7a4b0e35db47937\" kind=\"function\">\n+ <name>printIlist</name>\n+ </member>\n+ <member refid=\"idef_8cpp_1a5a992ee0578f6c561ea54899fdcd54a1\" kind=\"function\">\n+ <name>pr_ilist</name>\n+ </member>\n+ <member refid=\"idef_8cpp_1a62f429fee9ebd64fdd79a8bbd4caa103\" kind=\"function\">\n+ <name>pr_idef</name>\n+ </member>\n+ <member refid=\"idef_8cpp_1adfd1762f32f3bf987097b428abe2a117\" kind=\"function\">\n+ <name>init_idef</name>\n+ </member>\n+ <member refid=\"idef_8cpp_1a5532c9f574c29d1951513bd8ec557ecc\" kind=\"function\">\n+ <name>done_idef</name>\n+ </member>\n+ </compound>\n+ <compound refid=\"tests_2idef_8cpp\" kind=\"file\">\n+ <name>idef.cpp</name>\n+ </compound>\n <compound refid=\"ifunc_8cpp\" kind=\"file\">\n <name>ifunc.cpp</name>\n <member refid=\"ifunc_8cpp_1a32bf5474bb18ef9264d633812a0e8108\" kind=\"variable\">\n <name>interaction_function</name>\n </member>\n <member refid=\"ifunc_8cpp_1af7c311b1db4244c6eab94e4228b2c9dc\" kind=\"function\">\n <name>def_bonded</name>\n@@ -105038,43 +106268,109 @@\n <member refid=\"residuetypes_8cpp_1ab4795aadf08f108272506fa3623a7d75\" kind=\"function\">\n <name>namedResidueHasType</name>\n </member>\n <member refid=\"residuetypes_8cpp_1a168496e61d8f3f46126f9b618331ecfd\" kind=\"function\">\n <name>typeOfNamedDatabaseResidue</name>\n </member>\n </compound>\n- <compound refid=\"idef_8cpp\" kind=\"file\">\n- <name>idef.cpp</name>\n- <member refid=\"idef_8cpp_1ab76daf2b5f874890d3a95a67a05e353f\" kind=\"function\">\n- <name>printHarmonicInteraction</name>\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=\"idef_8cpp_1aea098a8eee7f26b0e54931400cd61298\" kind=\"function\">\n- <name>pr_iparams</name>\n+ <member refid=\"atoms_8cpp_1a45e317fdc10e918e3ae81b7760df5eac\" kind=\"function\">\n+ <name>init_atom</name>\n </member>\n- <member refid=\"idef_8cpp_1a9dfb3c4d57d75cc461e208c79c416e69\" kind=\"function\">\n- <name>printInteractionParameters</name>\n+ <member refid=\"atoms_8cpp_1ad8e7620f2d8e2ffd5b9e28a5baa03528\" kind=\"function\">\n+ <name>done_atom</name>\n </member>\n- <member refid=\"idef_8cpp_1aa752d64b3b6b8b5db7a4b0e35db47937\" kind=\"function\">\n- <name>printIlist</name>\n+ <member refid=\"atoms_8cpp_1a50b96a544daedd437b795c373c5ab4a5\" kind=\"function\">\n+ <name>done_and_delete_atoms</name>\n </member>\n- <member refid=\"idef_8cpp_1a5a992ee0578f6c561ea54899fdcd54a1\" kind=\"function\">\n- <name>pr_ilist</name>\n+ <member refid=\"atoms_8cpp_1a04e594b2f8f9b5172468b5a8ec4e1651\" kind=\"function\">\n+ <name>add_t_atoms</name>\n </member>\n- <member refid=\"idef_8cpp_1a62f429fee9ebd64fdd79a8bbd4caa103\" kind=\"function\">\n- <name>pr_idef</name>\n+ <member refid=\"atoms_8cpp_1a53cbf4221917816cd7628662efcc9243\" kind=\"function\">\n+ <name>init_t_atoms</name>\n </member>\n- <member refid=\"idef_8cpp_1adfd1762f32f3bf987097b428abe2a117\" kind=\"function\">\n- <name>init_idef</name>\n+ <member refid=\"atoms_8cpp_1a170f5b1a73b7d2351454dc78d872dc4d\" kind=\"function\">\n+ <name>gmx_pdbinfo_init_default</name>\n </member>\n- <member refid=\"idef_8cpp_1a5532c9f574c29d1951513bd8ec557ecc\" kind=\"function\">\n- <name>done_idef</name>\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+ </member>\n+ <member refid=\"atoms_8cpp_1a30b46098b87cc9acc199408e7367959f\" kind=\"function\">\n+ <name>atomsSetMassesBasedOnNames</name>\n </member>\n </compound>\n- <compound refid=\"tests_2idef_8cpp\" kind=\"file\">\n- <name>idef.cpp</name>\n+ <compound refid=\"tests_2atoms_8cpp\" kind=\"file\">\n+ <name>atoms.cpp</name>\n+ <member refid=\"tests_2atoms_8cpp_1a6bee599ce9c0874fb5eb1a27deb95bde\" kind=\"typedef\">\n+ <name>SimulationParticleTestParameters</name>\n+ </member>\n+ <member refid=\"tests_2atoms_8cpp_1a148cc28e060ef3637b69ab6ac61a3b7f\" kind=\"variable\">\n+ <name>testParticleMassOneState</name>\n+ </member>\n+ <member refid=\"tests_2atoms_8cpp_1ab70c94a78383731636815d207186c987\" kind=\"variable\">\n+ <name>testParticleMassTwoState</name>\n+ </member>\n+ <member refid=\"tests_2atoms_8cpp_1a1d95d44c0bc5e755aef7f25e8dbbce93\" kind=\"variable\">\n+ <name>testParticleChargeOneState</name>\n+ </member>\n+ <member refid=\"tests_2atoms_8cpp_1a1d48865e2903e05f3a0ecf1ddd63fc79\" kind=\"variable\">\n+ <name>testParticleChargeTwoState</name>\n+ </member>\n+ <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=\"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=\"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@@ -105203,32 +106499,14 @@\n <member refid=\"symtab_8cpp_1ab145748767232adc88bc7ec9435cc5be\" kind=\"function\">\n <name>pr_symtab</name>\n </member>\n </compound>\n <compound refid=\"tests_2symtab_8cpp\" kind=\"file\">\n <name>symtab.cpp</name>\n </compound>\n- <compound refid=\"tests_2topsort_8cpp\" kind=\"file\">\n- <name>topsort.cpp</name>\n- </compound>\n- <compound refid=\"topsort_8cpp\" kind=\"file\">\n- <name>topsort.cpp</name>\n- <member refid=\"topsort_8cpp_1a946b82bd3645f53a3ef0fc452cda3255\" kind=\"function\">\n- <name>ip_pert</name>\n- </member>\n- <member refid=\"topsort_8cpp_1ac933a04078e4833e3bb7c2da644ea6a4\" kind=\"function\">\n- <name>hasPerturbedCharge</name>\n- </member>\n- <member refid=\"topsort_8cpp_1ad591064a31a561507ca473b94858b513\" kind=\"function\">\n- <name>gmx_mtop_bondeds_free_energy</name>\n- </member>\n- <member refid=\"topsort_8cpp_1ad0af318a722dc224c16f8ba0200915d0\" kind=\"function\">\n- <name>gmx_sort_ilist_fe</name>\n- </member>\n- </compound>\n <compound refid=\"topology_8cpp\" kind=\"file\">\n <name>topology.cpp</name>\n <member refid=\"topology_8cpp_1adbbbc6066966865e09b44a0a55027dc6\" kind=\"function\">\n <name>shortName</name>\n </member>\n <member refid=\"topology_8cpp_1a607377e40e38c2265a65c02c34c38135\" kind=\"function\">\n <name>gmx_mtop_maxresnr</name>\n@@ -105317,14 +106595,32 @@\n <member refid=\"topology_8cpp_1a85d05becca5c0679d34818b34cac059f\" kind=\"function\">\n <name>getGroupType</name>\n </member>\n <member refid=\"topology_8cpp_1a6175a7c5cb4ba4a3b8e141f38e7085d1\" kind=\"function\">\n <name>copy_moltype</name>\n </member>\n </compound>\n+ <compound refid=\"tests_2topsort_8cpp\" kind=\"file\">\n+ <name>topsort.cpp</name>\n+ </compound>\n+ <compound refid=\"topsort_8cpp\" kind=\"file\">\n+ <name>topsort.cpp</name>\n+ <member refid=\"topsort_8cpp_1a946b82bd3645f53a3ef0fc452cda3255\" kind=\"function\">\n+ <name>ip_pert</name>\n+ </member>\n+ <member refid=\"topsort_8cpp_1ac933a04078e4833e3bb7c2da644ea6a4\" kind=\"function\">\n+ <name>hasPerturbedCharge</name>\n+ </member>\n+ <member refid=\"topsort_8cpp_1ad591064a31a561507ca473b94858b513\" kind=\"function\">\n+ <name>gmx_mtop_bondeds_free_energy</name>\n+ </member>\n+ <member refid=\"topsort_8cpp_1ad0af318a722dc224c16f8ba0200915d0\" kind=\"function\">\n+ <name>gmx_sort_ilist_fe</name>\n+ </member>\n+ </compound>\n <compound refid=\"energyframe_8cpp\" kind=\"file\">\n <name>energyframe.cpp</name>\n </compound>\n <compound refid=\"energyframe_8h\" kind=\"file\">\n <name>energyframe.h</name>\n </compound>\n <compound refid=\"trajectoryframe_8cpp\" kind=\"file\">\n@@ -105347,203 +106643,170 @@\n </compound>\n <compound refid=\"modules_8cpp\" kind=\"file\">\n <name>modules.cpp</name>\n </compound>\n <compound refid=\"modules_8h\" kind=\"file\">\n <name>modules.h</name>\n </compound>\n- <compound refid=\"angle_8h\" kind=\"file\">\n- <name>angle.h</name>\n- </compound>\n- <compound refid=\"convert__trj_8h\" kind=\"file\">\n- <name>convert_trj.h</name>\n- </compound>\n- <compound refid=\"distance_8h\" kind=\"file\">\n- <name>distance.h</name>\n- </compound>\n- <compound refid=\"dssp_8h\" kind=\"file\">\n- <name>dssp.h</name>\n- </compound>\n- <compound refid=\"extract__cluster_8h\" kind=\"file\">\n- <name>extract_cluster.h</name>\n- </compound>\n- <compound refid=\"freevolume_8h\" kind=\"file\">\n- <name>freevolume.h</name>\n- </compound>\n- <compound refid=\"gyrate_8h\" kind=\"file\">\n- <name>gyrate.h</name>\n- </compound>\n- <compound refid=\"hbond_8h\" kind=\"file\">\n- <name>hbond.h</name>\n- </compound>\n- <compound refid=\"isotope_8cpp\" kind=\"file\">\n- <name>isotope.cpp</name>\n- </compound>\n- <compound refid=\"isotope_8h\" kind=\"file\">\n- <name>isotope.h</name>\n- </compound>\n- <compound refid=\"msd_8h\" kind=\"file\">\n- <name>msd.h</name>\n- </compound>\n- <compound refid=\"pairdist_8h\" kind=\"file\">\n- <name>pairdist.h</name>\n- </compound>\n- <compound refid=\"rdf_8h\" kind=\"file\">\n- <name>rdf.h</name>\n- </compound>\n- <compound refid=\"sasa_8h\" kind=\"file\">\n- <name>sasa.h</name>\n- </compound>\n- <compound refid=\"scattering-debye-sans_8cpp\" kind=\"file\">\n- <name>scattering-debye-sans.cpp</name>\n- </compound>\n- <compound refid=\"scattering-debye-sans_8h\" kind=\"file\">\n- <name>scattering-debye-sans.h</name>\n- </compound>\n- <compound refid=\"scattering-debye-saxs_8cpp\" kind=\"file\">\n- <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=\"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=\"select_8h\" kind=\"file\">\n- <name>select.h</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- </member>\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=\"modules_2angle_8cpp\" kind=\"file\">\n <name>angle.cpp</name>\n </compound>\n <compound refid=\"tests_2angle_8cpp\" kind=\"file\">\n <name>angle.cpp</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 refid=\"angle_8h\" kind=\"file\">\n+ <name>angle.h</name>\n </compound>\n <compound refid=\"modules_2convert__trj_8cpp\" kind=\"file\">\n <name>convert_trj.cpp</name>\n </compound>\n <compound refid=\"tests_2convert__trj_8cpp\" kind=\"file\">\n <name>convert_trj.cpp</name>\n </compound>\n+ <compound refid=\"convert__trj_8h\" kind=\"file\">\n+ <name>convert_trj.h</name>\n+ </compound>\n <compound refid=\"modules_2distance_8cpp\" kind=\"file\">\n <name>distance.cpp</name>\n </compound>\n <compound refid=\"tests_2distance_8cpp\" kind=\"file\">\n <name>distance.cpp</name>\n </compound>\n+ <compound refid=\"distance_8h\" kind=\"file\">\n+ <name>distance.h</name>\n+ </compound>\n <compound refid=\"modules_2dssp_8cpp\" kind=\"file\">\n <name>dssp.cpp</name>\n </compound>\n <compound refid=\"tests_2dssp_8cpp\" kind=\"file\">\n <name>dssp.cpp</name>\n </compound>\n+ <compound refid=\"dssp_8h\" kind=\"file\">\n+ <name>dssp.h</name>\n+ </compound>\n <compound refid=\"modules_2extract__cluster_8cpp\" kind=\"file\">\n <name>extract_cluster.cpp</name>\n </compound>\n <compound refid=\"tests_2extract__cluster_8cpp\" kind=\"file\">\n <name>extract_cluster.cpp</name>\n </compound>\n+ <compound refid=\"extract__cluster_8h\" kind=\"file\">\n+ <name>extract_cluster.h</name>\n+ </compound>\n <compound refid=\"modules_2freevolume_8cpp\" kind=\"file\">\n <name>freevolume.cpp</name>\n </compound>\n <compound refid=\"tests_2freevolume_8cpp\" kind=\"file\">\n <name>freevolume.cpp</name>\n </compound>\n+ <compound refid=\"freevolume_8h\" kind=\"file\">\n+ <name>freevolume.h</name>\n+ </compound>\n <compound refid=\"modules_2gyrate_8cpp\" kind=\"file\">\n <name>gyrate.cpp</name>\n </compound>\n <compound refid=\"tests_2gyrate_8cpp\" kind=\"file\">\n <name>gyrate.cpp</name>\n </compound>\n+ <compound refid=\"gyrate_8h\" kind=\"file\">\n+ <name>gyrate.h</name>\n+ </compound>\n <compound refid=\"modules_2hbond_8cpp\" kind=\"file\">\n <name>hbond.cpp</name>\n </compound>\n <compound refid=\"tests_2hbond_8cpp\" kind=\"file\">\n <name>hbond.cpp</name>\n </compound>\n+ <compound refid=\"hbond_8h\" kind=\"file\">\n+ <name>hbond.h</name>\n+ </compound>\n+ <compound refid=\"isotope_8cpp\" kind=\"file\">\n+ <name>isotope.cpp</name>\n+ </compound>\n+ <compound refid=\"isotope_8h\" kind=\"file\">\n+ <name>isotope.h</name>\n+ </compound>\n <compound refid=\"modules_2msd_8cpp\" kind=\"file\">\n <name>msd.cpp</name>\n </compound>\n <compound refid=\"tests_2msd_8cpp\" kind=\"file\">\n <name>msd.cpp</name>\n </compound>\n+ <compound refid=\"msd_8h\" kind=\"file\">\n+ <name>msd.h</name>\n+ </compound>\n <compound refid=\"modules_2pairdist_8cpp\" kind=\"file\">\n <name>pairdist.cpp</name>\n </compound>\n <compound refid=\"tests_2pairdist_8cpp\" kind=\"file\">\n <name>pairdist.cpp</name>\n </compound>\n+ <compound refid=\"pairdist_8h\" kind=\"file\">\n+ <name>pairdist.h</name>\n+ </compound>\n <compound refid=\"modules_2rdf_8cpp\" kind=\"file\">\n <name>rdf.cpp</name>\n </compound>\n <compound refid=\"tests_2rdf_8cpp\" kind=\"file\">\n <name>rdf.cpp</name>\n </compound>\n+ <compound refid=\"rdf_8h\" kind=\"file\">\n+ <name>rdf.h</name>\n+ </compound>\n <compound refid=\"modules_2sasa_8cpp\" kind=\"file\">\n <name>sasa.cpp</name>\n </compound>\n <compound refid=\"tests_2sasa_8cpp\" kind=\"file\">\n <name>sasa.cpp</name>\n </compound>\n+ <compound refid=\"sasa_8h\" kind=\"file\">\n+ <name>sasa.h</name>\n+ </compound>\n+ <compound refid=\"scattering-debye-sans_8cpp\" kind=\"file\">\n+ <name>scattering-debye-sans.cpp</name>\n+ </compound>\n+ <compound refid=\"scattering-debye-sans_8h\" kind=\"file\">\n+ <name>scattering-debye-sans.h</name>\n+ </compound>\n+ <compound refid=\"scattering-debye-saxs_8cpp\" kind=\"file\">\n+ <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@@ -105581,35 +106844,80 @@\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+ </member>\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>\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=\"unionfind_8cpp\" kind=\"file\">\n- <name>unionfind.cpp</name>\n- </compound>\n <compound refid=\"any_8cpp\" kind=\"file\">\n <name>any.cpp</name>\n </compound>\n <compound refid=\"basenetwork_8cpp\" kind=\"file\">\n <name>basenetwork.cpp</name>\n <member refid=\"basenetwork_8cpp_1a0be63511ea9391dd2049b56d43a9e6a1\" kind=\"function\">\n <name>gmx_mpi_initialized</name>\n@@ -105710,83 +107018,14 @@\n <member refid=\"compare_8cpp_1abcdecc58d66dc4f819b609f1cc3cc401\" kind=\"function\">\n <name>cmp_double</name>\n </member>\n </compound>\n <compound refid=\"coolstuff_8cpp\" kind=\"file\">\n <name>coolstuff.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- </member>\n- <member refid=\"cstringutil_8cpp_1ac103ab2c7ce56d62340d2f351142ccab\" kind=\"function\">\n- <name>continuing</name>\n- </member>\n- <member refid=\"cstringutil_8cpp_1ab5baa0cb25460e553b14bbe949db836d\" kind=\"function\">\n- <name>fgets2</name>\n- </member>\n- <member refid=\"cstringutil_8cpp_1a4371bd7d8210d09a110b9642b42b7e7f\" kind=\"function\">\n- <name>strip_comment</name>\n- </member>\n- <member refid=\"cstringutil_8cpp_1a74173c7afe5600452edf4956ae58bbe8\" kind=\"function\">\n- <name>upstring</name>\n- </member>\n- <member refid=\"cstringutil_8cpp_1a1d9ff13ca6fbfeed019ff8459a2d7b27\" kind=\"function\">\n- <name>ltrim</name>\n- </member>\n- <member refid=\"cstringutil_8cpp_1a36c31afc53e5a1e87177eff988d6d17e\" kind=\"function\">\n- <name>rtrim</name>\n- </member>\n- <member refid=\"cstringutil_8cpp_1a60ea663401e86ca2a60a29e76c716679\" kind=\"function\">\n- <name>trim</name>\n- </member>\n- <member refid=\"cstringutil_8cpp_1ac088a6356a03b85a516823c77e8bf594\" kind=\"function\">\n- <name>gmx_strcasecmp_min</name>\n- </member>\n- <member refid=\"cstringutil_8cpp_1aa2ea251cda429a6f437ee9c5a5746590\" kind=\"function\">\n- <name>gmx_strncasecmp_min</name>\n- </member>\n- <member refid=\"cstringutil_8cpp_1a6b201e0b9f999f296778a437ac6249d4\" kind=\"function\">\n- <name>gmx_strcasecmp</name>\n- </member>\n- <member refid=\"cstringutil_8cpp_1ab7c80209718acf9845ef30405b612d25\" kind=\"function\">\n- <name>gmx_strncasecmp</name>\n- </member>\n- <member refid=\"cstringutil_8cpp_1a9dbd0680649d173b25d3fcf5b3712735\" kind=\"function\">\n- <name>gmx_strdup</name>\n- </member>\n- <member refid=\"cstringutil_8cpp_1afcdf6344abcde28548035e1f1aa89130\" kind=\"function\">\n- <name>gmx_strndup</name>\n- </member>\n- <member refid=\"cstringutil_8cpp_1a8f29e4714f3618996df11a09fbdf820e\" kind=\"function\">\n- <name>gmx_string_fullhash_func</name>\n- </member>\n- <member refid=\"cstringutil_8cpp_1a7551c37dbac76a247a4305b3bea52f0c\" kind=\"function\">\n- <name>gmx_string_hash_func</name>\n- </member>\n- <member refid=\"cstringutil_8cpp_1ae5242279c5f96040a36162574dc97d0c\" kind=\"function\">\n- <name>gmx_wcmatch</name>\n- </member>\n- <member refid=\"cstringutil_8cpp_1ab28494c2dbe6af285a0f930e6d9a6507\" kind=\"function\">\n- <name>wrap_lines</name>\n- </member>\n- <member refid=\"cstringutil_8cpp_1a2ef37814d13359d7fa2754f0e862b0b1\" kind=\"function\">\n- <name>str_to_int64_t</name>\n- </member>\n- <member refid=\"cstringutil_8cpp_1aa39cb5a5e24425c1eb1c13021ed2ba44\" kind=\"function\">\n- <name>gmx_step_str</name>\n- </member>\n- </compound>\n- <compound refid=\"tests_2cstringutil_8cpp\" kind=\"file\">\n- <name>cstringutil.cpp</name>\n- </compound>\n <compound refid=\"cuda__version__information_8h\" kind=\"file\">\n <name>cuda_version_information.h</name>\n </compound>\n <compound refid=\"datafilefinder_8cpp\" kind=\"file\">\n <name>datafilefinder.cpp</name>\n </compound>\n <compound refid=\"directoryenumerator_8cpp\" kind=\"file\">\n@@ -106031,14 +107270,74 @@\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@@ -106499,20 +107798,14 @@\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=\"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=\"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@@ -106622,92 +107915,101 @@\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+ <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- <member refid=\"include_2gromacs_2utility_2bitmask_8h_1a36d974770db6f000fa22d11ec2e703ae\" kind=\"typedef\">\n- <name>gmx_bitmask_t</name>\n+ </compound>\n+ <compound refid=\"bitmask32_8cpp\" kind=\"file\">\n+ <name>bitmask32.cpp</name>\n+ <member refid=\"bitmask32_8cpp_1ac010424c8bddcebd86a1b763e4b45b1e\" kind=\"define\">\n+ <name>BITMASK_SIZE</name>\n </member>\n- <member refid=\"include_2gromacs_2utility_2bitmask_8h_1a18f53c59e5ef4fe3f1b1a649da01fd0a\" kind=\"function\">\n- <name>bitmask_clear</name>\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- <member refid=\"include_2gromacs_2utility_2bitmask_8h_1a5168231ad0b5853459cb773289746f17\" kind=\"function\">\n- <name>bitmask_set_bit</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=\"include_2gromacs_2utility_2bitmask_8h_1ac5dd57fcf554ecadf7f009008e33be8b\" kind=\"function\">\n- <name>bitmask_init_bit</name>\n+ <member refid=\"cstringutil_8cpp_1a929ed36fc580abd4984ae5500adbf9c3\" kind=\"variable\">\n+ <name>gmx_string_hash_init</name>\n </member>\n- <member refid=\"include_2gromacs_2utility_2bitmask_8h_1a7ff662ac524c3f80cfa909c40e337eec\" kind=\"function\">\n- <name>bitmask_init_low_bits</name>\n+ <member refid=\"cstringutil_8cpp_1ac103ab2c7ce56d62340d2f351142ccab\" kind=\"function\">\n+ <name>continuing</name>\n </member>\n- <member refid=\"include_2gromacs_2utility_2bitmask_8h_1a0393c9b4ae7479b8a94175ca824da638\" kind=\"function\">\n- <name>bitmask_is_set</name>\n+ <member refid=\"cstringutil_8cpp_1ab5baa0cb25460e553b14bbe949db836d\" kind=\"function\">\n+ <name>fgets2</name>\n </member>\n- <member refid=\"include_2gromacs_2utility_2bitmask_8h_1a8f44d71faaedd70fca3d13deeb28e184\" kind=\"function\">\n- <name>bitmask_is_disjoint</name>\n+ <member refid=\"cstringutil_8cpp_1a4371bd7d8210d09a110b9642b42b7e7f\" kind=\"function\">\n+ <name>strip_comment</name>\n </member>\n- <member refid=\"include_2gromacs_2utility_2bitmask_8h_1aaa9e0bc87b7c9a5c374df77c89c1a831\" kind=\"function\">\n- <name>bitmask_is_equal</name>\n+ <member refid=\"cstringutil_8cpp_1a74173c7afe5600452edf4956ae58bbe8\" kind=\"function\">\n+ <name>upstring</name>\n </member>\n- <member 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refid=\"cstringutil_8cpp_1ac088a6356a03b85a516823c77e8bf594\" kind=\"function\">\n+ <name>gmx_strcasecmp_min</name>\n </member>\n- <member refid=\"include_2gromacs_2utility_2bitmask_8h_1abc49e90631d64a92cf4e3e3bc8961abc\" kind=\"function\">\n- <name>to_hex_string</name>\n+ <member refid=\"cstringutil_8cpp_1aa2ea251cda429a6f437ee9c5a5746590\" kind=\"function\">\n+ <name>gmx_strncasecmp_min</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 refid=\"cstringutil_8cpp_1a6b201e0b9f999f296778a437ac6249d4\" kind=\"function\">\n+ <name>gmx_strcasecmp</name>\n </member>\n- <member refid=\"tests_2bitmask_8h_1ae98c2c3acbcaf4cebce8326e3ad682cb\" kind=\"define\">\n- <name>BITMASK_CLASSNAME</name>\n+ <member refid=\"cstringutil_8cpp_1ab7c80209718acf9845ef30405b612d25\" kind=\"function\">\n+ <name>gmx_strncasecmp</name>\n </member>\n- <member refid=\"tests_2bitmask_8h_1ac9fd19466a21d6fe2ef034facd484683\" kind=\"define\">\n- <name>BITMASK_TEST_P_</name>\n+ <member refid=\"cstringutil_8cpp_1a9dbd0680649d173b25d3fcf5b3712735\" kind=\"function\">\n+ <name>gmx_strdup</name>\n </member>\n- <member refid=\"tests_2bitmask_8h_1a11f46d475da3b27c761458a85876ed82\" kind=\"define\">\n- <name>BITMASK_TEST_P</name>\n+ <member refid=\"cstringutil_8cpp_1afcdf6344abcde28548035e1f1aa89130\" kind=\"function\">\n+ <name>gmx_strndup</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 refid=\"cstringutil_8cpp_1a8f29e4714f3618996df11a09fbdf820e\" kind=\"function\">\n+ <name>gmx_string_fullhash_func</name>\n </member>\n- </compound>\n- <compound refid=\"bitmask32_8cpp\" kind=\"file\">\n- 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<name>gmx_step_str</name>\n </member>\n </compound>\n+ <compound refid=\"tests_2cstringutil_8cpp\" kind=\"file\">\n+ <name>cstringutil.cpp</name>\n+ </compound>\n <compound refid=\"defaultinitializationallocator_8cpp\" kind=\"file\">\n <name>defaultinitializationallocator.cpp</name>\n </compound>\n <compound refid=\"enumerationhelpers_8cpp\" kind=\"file\">\n <name>enumerationhelpers.cpp</name>\n </compound>\n <compound refid=\"fixedcapacityvector_8cpp\" kind=\"file\">\n@@ -106751,14 +108053,20 @@\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 <name>physicalnodecommunicator_mpi.cpp</name>\n </compound>\n <compound refid=\"range_8cpp\" kind=\"file\">\n <name>range.cpp</name>\n </compound>\n <compound refid=\"scope__guard_8cpp\" kind=\"file\">\n@@ -106868,488 +108176,14 @@\n </compound>\n <compound refid=\"mdrun__main_8h\" kind=\"file\">\n <name>mdrun_main.h</name>\n </compound>\n <compound refid=\"nonbonded__bench_8h\" kind=\"file\">\n <name>nonbonded_bench.h</name>\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=\"gromacs_2fileio_2checkpoint_8cpp\" kind=\"file\">\n- <name>checkpoint.cpp</name>\n- <member refid=\"gromacs_2fileio_2checkpoint_8cpp_1ad13ea8dd0f029db3b5ee54a68b5432b7\" kind=\"define\">\n- <name>CPT_MAGIC1</name>\n- 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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 refid=\"gromacs_2fileio_2checkpoint_8cpp_1a04a5d236a5670b20d4e93136cabea380a4f50213be09aab8f95a4aec6fe4f1f27\" kind=\"enumvalue\">\n- <name>DynaxSum</name>\n- </member>\n- <member refid=\"gromacs_2fileio_2checkpoint_8cpp_1a04a5d236a5670b20d4e93136cabea380ae93f994f01c537c4e2f7d8528c3eb5e9\" kind=\"enumvalue\">\n- <name>Count</name>\n- </member>\n- <member refid=\"gromacs_2fileio_2checkpoint_8cpp_1ac206bb403125b2434de3fa51aeee0450\" kind=\"enum\">\n- <name>StatePullGroupEntry</name>\n- </member>\n- <member refid=\"gromacs_2fileio_2checkpoint_8cpp_1ac206bb403125b2434de3fa51aeee0450a02b12e2746ac70ec4aad8af57f458f20\" kind=\"enumvalue\">\n- <name>XSum</name>\n- </member>\n- <member 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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=\"multisimtest_8cpp\" kind=\"file\">\n <name>multisimtest.cpp</name>\n </compound>\n <compound refid=\"multisimtest_8h\" kind=\"file\">\n <name>multisimtest.h</name>\n </compound>\n <compound refid=\"nonbonded__bench_8cpp\" kind=\"file\">\n@@ -107651,35 +108245,14 @@\n </compound>\n <compound refid=\"tests_2nonbonded__bench_8cpp\" kind=\"file\">\n <name>nonbonded_bench.cpp</name>\n </compound>\n <compound refid=\"normalmodes_8cpp\" kind=\"file\">\n <name>normalmodes.cpp</name>\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\" 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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@@ -108287,23 +108296,14 @@\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@@ -108461,20 +108461,14 @@\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@@ -108524,14 +108518,20 @@\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": "@@ -465,15 +465,15 @@\n <anchor id=\"todo_1_todo000061\"/>\n : Check if errors do propagate in OpenCL as they do in CUDA and whether there is a mechanism to \"clear\" them.\n </para>\n </listitem>\n <varlistentry>\n <term>\n Member\n- <ref refid=\"expfit_8cpp_1a560ea7d97277b9e0576776ec695fb9b3\" kindref=\"member\">fit_acf</ref>\n+ <ref refid=\"expfit_8h_1a560ea7d97277b9e0576776ec695fb9b3\" kindref=\"member\">fit_acf</ref>\n (int ncorr, int fitfn, const\n <ref refid=\"structgmx__output__env__t\" kindref=\"compound\">gmx_output_env_t</ref>\n *oenv, gmx_bool bVerbose, real tbeginfit, real tendfit, real dt, real c1[], real *fit)\n </term>\n </varlistentry>\n <listitem>\n <para>\n"}]}]}, {"source1": "./usr/share/doc/gromacs/html/manual-2025.3-Debian_2025.3_1.pdf", "source2": "./usr/share/doc/gromacs/html/manual-2025.3-Debian_2025.3_1.pdf", "unified_diff": null, "details": [{"source1": "pdftotext {} -", "source2": "pdftotext {} -", "unified_diff": "@@ -17693,15 +17693,15 @@\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": "@@ -4479,15 +4479,15 @@\n 000117e0: 6d69 7374 7279 2c20 556e 6976 6572 7369 mistry, Universi\n 000117f0: 7479 206f 6620 4772 6f6e 696e 6765 6e2e ty of Groningen.\n 00011800: 0a4e 696a 656e 626f 7267 6820 342c 2039 .Nijenborgh 4, 9\n 00011810: 3734 3720 4147 2047 726f 6e69 6e67 656e 747 AG Groningen\n 00011820: 2c20 5468 6520 4e65 7468 6572 6c61 6e64 , The Netherland\n 00011830: 732e 3c2f 703e 0a3c 2f64 6976 3e3c 2f62 s.</p>.</div></b\n 00011840: 6c6f 636b 7175 6f74 653e 0a3c 703e c2a9 lockquote>.<p>..\n-00011850: 2032 3030 3120 e280 9320 3230 3236 3a3c 2001 ... 2026:<\n+00011850: 2032 3030 3120 e280 9320 3230 3235 3a3c 2001 ... 2025:<\n 00011860: 2f70 3e0a 3c62 6c6f 636b 7175 6f74 653e /p>.<blockquote>\n 00011870: 0a3c 6469 763e 3c70 3e54 6865 2047 524f .<div><p>The GRO\n 00011880: 4d41 4353 2064 6576 656c 6f70 6d65 6e74 MACS development\n 00011890: 2074 6561 6d73 2061 7420 7468 6520 526f teams at the Ro\n 000118a0: 7961 6c20 496e 7374 6974 7574 6520 6f66 yal Institute of\n 000118b0: 2054 6563 686e 6f6c 6f67 7920 616e 640a Technology and.\n 000118c0: 5570 7073 616c 6120 556e 6976 6572 7369 Uppsala Universi\n", "details": [{"source1": "html2text {}", "source2": "html2text {}", "unified_diff": "@@ -459,15 +459,15 @@\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": "@@ -11186,15 +11186,15 @@\n \"2019\": [30, 38, 193, 204, 239, 240, 241, 242, 259, 265, 266, 267, 268, 269, 282, 294, 373],\n \"2020\": [4, 11, 15, 17, 28, 38, 180, 193, 255, 275, 281, 282, 283, 284, 285, 286, 287, 311, 337, 350, 373],\n \"2021\": [38, 193, 266, 269, 270, 291, 297, 298, 299, 300, 301, 302, 311, 325, 373],\n \"2022\": [0, 17, 27, 28, 38, 271, 285, 286, 307, 313, 314, 315, 316, 317, 326, 373],\n \"2023\": [38, 122, 193, 287, 301, 302, 322, 328, 329, 330, 331, 332, 333, 334, 373],\n \"2024\": [37, 38, 80, 83, 122, 195, 242, 315, 316, 317, 339, 345, 346, 347, 354, 355, 368],\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, 348, 349, 351, 352, 353, 354, 355, 356, 357, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377],\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, 377],\n+ \"2026\": [249, 358],\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"}]}]}]}]}]}