--- /srv/reproducible-results/rbuild-debian/r-b-build.x9sBTo9j/b1/mdanalysis_2.4.2+dfsg1-1_arm64.changes +++ /srv/reproducible-results/rbuild-debian/r-b-build.x9sBTo9j/b2/mdanalysis_2.4.2+dfsg1-1_arm64.changes ├── Files │ @@ -1,4 +1,4 @@ │ │ - 1b72048399cd8472a8bf709b789b85fb 2372264 doc optional python-mdanalysis-doc_2.4.2+dfsg1-1_all.deb │ + 345ac3fb9b269ef40a86455dc0d6f37e 2372284 doc optional python-mdanalysis-doc_2.4.2+dfsg1-1_all.deb │ 371b85a26b4e423630e13cb1ab5169e0 4099620 debug optional python3-mdanalysis-dbgsym_2.4.2+dfsg1-1_arm64.deb │ 0b81980643c49b277888fb0e5a1f3689 1589924 python optional python3-mdanalysis_2.4.2+dfsg1-1_arm64.deb ├── python-mdanalysis-doc_2.4.2+dfsg1-1_all.deb │ ├── file list │ │ @@ -1,3 +1,3 @@ │ │ -rw-r--r-- 0 0 0 4 2023-01-09 16:54:02.000000 debian-binary │ │ -rw-r--r-- 0 0 0 13256 2023-01-09 16:54:02.000000 control.tar.xz │ │ --rw-r--r-- 0 0 0 2358816 2023-01-09 16:54:02.000000 data.tar.xz │ │ +-rw-r--r-- 0 0 0 2358836 2023-01-09 16:54:02.000000 data.tar.xz │ ├── control.tar.xz │ │ ├── control.tar │ │ │ ├── ./md5sums │ │ │ │ ├── ./md5sums │ │ │ │ │┄ Files differ │ ├── data.tar.xz │ │ ├── data.tar │ │ │ ├── ./usr/share/doc/python-mdanalysis-doc/html/documentation_pages/analysis/wbridge_analysis.html │ │ │ │ @@ -1005,23 +1005,23 @@ │ │ │ │

Deprecated since version 2.0.0: Will be removed in MDAnalysis 3.0.0. Please use │ │ │ │ results.timeseries instead.

│ │ │ │ │ │ │ │ │ │ │ │ │ │ │ │
│ │ │ │
│ │ │ │ -DEFAULT_ACCEPTORS = {'CHARMM27': ('OC1', 'NE2', 'OW', 'ND1', 'OC2', 'OG1', 'O', 'OG', 'OD2', 'SD', 'OH', 'OD1', 'OH2', 'SG', 'OE1', 'OE2'), 'GLYCAM06': ('NT', 'OH', 'OW', 'O', 'O2', 'N', 'OY', 'SM', 'OS'), 'other': ()}
│ │ │ │ +DEFAULT_ACCEPTORS = {'CHARMM27': ('OH2', 'OC1', 'O', 'OD1', 'ND1', 'OH', 'SG', 'OE1', 'OG', 'OC2', 'OW', 'OE2', 'SD', 'OD2', 'OG1', 'NE2'), 'GLYCAM06': ('OH', 'SM', 'N', 'OW', 'OS', 'OY', 'NT', 'O', 'O2'), 'other': ()} │ │ │ │

default atom names that are treated as hydrogen acceptors │ │ │ │ (see Default heavy atom names for CHARMM27 force field.); │ │ │ │ use the keyword acceptors to add a list of additional acceptor names.

│ │ │ │
│ │ │ │ │ │ │ │
│ │ │ │
│ │ │ │ -DEFAULT_DONORS = {'CHARMM27': ('NZ', 'OH', 'NE2', 'NH2', 'NE', 'OW', 'OG', 'ND2', 'ND1', 'OH2', 'OG1', 'NE1', 'SG', 'N', 'NH1'), 'GLYCAM06': ('NT', 'N3', 'OH', 'N', 'OW'), 'other': ()}
│ │ │ │ +DEFAULT_DONORS = {'CHARMM27': ('ND1', 'NH2', 'OH', 'SG', 'OG', 'N', 'OH2', 'OW', 'NH1', 'NE', 'ND2', 'OG1', 'NE2', 'NZ', 'NE1'), 'GLYCAM06': ('NT', 'N3', 'OH', 'N', 'OW'), 'other': ()} │ │ │ │

default heavy atom names whose hydrogens are treated as donors │ │ │ │ (see Default heavy atom names for CHARMM27 force field.); │ │ │ │ use the keyword donors to add a list of additional donor names.

│ │ │ │
│ │ │ │ │ │ │ │
│ │ │ │
│ │ │ │ ├── html2text {} │ │ │ │ │ @@ -634,24 +634,24 @@ │ │ │ │ │ List of hydrogen bonds between the selection 1 or selection 2 and │ │ │ │ │ the bridging waters, for each frame. │ │ │ │ │ New in version 2.0.0. │ │ │ │ │ timeseries │ │ │ │ │ Alias to the results.timeseries attribute. │ │ │ │ │ Deprecated since version 2.0.0: Will be removed in MDAnalysis │ │ │ │ │ 3.0.0. Please use results.timeseries instead. │ │ │ │ │ - DEFAULT_ACCEPTORS= {'CHARMM27': ('OC1', 'NE2', 'OW', 'ND1', 'OC2', │ │ │ │ │ - 'OG1', 'O', 'OG', 'OD2', 'SD', 'OH', 'OD1', 'OH2', 'SG', 'OE1', 'OE2'), │ │ │ │ │ - 'GLYCAM06': ('NT', 'OH', 'OW', 'O', 'O2', 'N', 'OY', 'SM', 'OS'), │ │ │ │ │ + DEFAULT_ACCEPTORS= {'CHARMM27': ('OH2', 'OC1', 'O', 'OD1', 'ND1', 'OH', │ │ │ │ │ + 'SG', 'OE1', 'OG', 'OC2', 'OW', 'OE2', 'SD', 'OD2', 'OG1', 'NE2'), │ │ │ │ │ + 'GLYCAM06': ('OH', 'SM', 'N', 'OW', 'OS', 'OY', 'NT', 'O', 'O2'), │ │ │ │ │ 'other': ()} │ │ │ │ │ default atom names that are treated as hydrogen acceptors (see │ │ │ │ │ Default_heavy_atom_names_for_CHARMM27_force_field.); use the │ │ │ │ │ keywordacceptorsto add a list of additional acceptor names. │ │ │ │ │ - DEFAULT_DONORS= {'CHARMM27': ('NZ', 'OH', 'NE2', 'NH2', 'NE', 'OW', │ │ │ │ │ - 'OG', 'ND2', 'ND1', 'OH2', 'OG1', 'NE1', 'SG', 'N', 'NH1'), 'GLYCAM06': │ │ │ │ │ - ('NT', 'N3', 'OH', 'N', 'OW'), 'other': ()} │ │ │ │ │ + DEFAULT_DONORS= {'CHARMM27': ('ND1', 'NH2', 'OH', 'SG', 'OG', 'N', │ │ │ │ │ + 'OH2', 'OW', 'NH1', 'NE', 'ND2', 'OG1', 'NE2', 'NZ', 'NE1'), │ │ │ │ │ + 'GLYCAM06': ('NT', 'N3', 'OH', 'N', 'OW'), 'other': ()} │ │ │ │ │ default heavy atom names whose hydrogens are treated as donors (see │ │ │ │ │ Default_heavy_atom_names_for_CHARMM27_force_field.); use the │ │ │ │ │ keyworddonorsto add a list of additional donor names. │ │ │ │ │ count_by_time(analysis_func=None, **kwargs)[source] │ │ │ │ │ Counts the number of water bridges per timestep. │ │ │ │ │ The counting behaviour can be adjusted by supplying analysis_func. │ │ │ │ │ See Use_count_by_time for details.