Commits · ab0a7435931b1d726f56cf0eefaa34a6d6b8f8fc · open / pdbfixer · GitLab

09 Aug, 2014 3 commits
- Fixed some bugs due to surprising behavior of structure in which same chain ids… · ab0a7435
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Fixed some bugs due to surprising behavior of structure in which same chain ids can appear in multiple distinct chains.
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  John Chodera (MSKCC) committed Aug 09, 2014
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- Bugfixes. · 26b4bf9a
  John Chodera (MSKCC) committed Aug 09, 2014
  
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- Initial attempt at fix to add chain id removal. · 06cca8af
  John Chodera (MSKCC) committed Aug 09, 2014
  
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25 Jun, 2014 2 commits
- Merge pull request #48 from peastman/master · eb89d7be
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Updated manual to reflect changes to the API
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  peastman committed Jun 25, 2014
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- Updated manual to reflect changes to the API · 4a8f7209
  Peter Eastman committed Jun 25, 2014
  
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13 Jun, 2014 2 commits
- Merge pull request #42 from peastman/master · de5a97b9
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Additional minor improvements to UI
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  peastman committed Jun 13, 2014
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- Additional minor improvements to UI · ad15664d
  Peter Eastman committed Jun 13, 2014
  
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12 Jun, 2014 2 commits
- Merge pull request #41 from peastman/master · 087a0e3a
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Lots of improvements to appearance of UI
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  peastman committed Jun 12, 2014
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- Lots of improvements to appearance of UI · b69bc988
  Peter Eastman committed Jun 12, 2014
  
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29 May, 2014 6 commits
- Merge pull request #39 from kyleabeauchamp/applymutation · f7df6c00
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Added applyMutations and tests.
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  peastman committed May 29, 2014
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- Test atoms in LEU mutation · 1f4b9ed7
  Kyle Beauchamp committed May 29, 2014
  
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- Test atom names in GLY and ALA after mutation. · 63c86249
  Kyle Beauchamp committed May 29, 2014
  
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- Test atom numbers · ac2538b4
  Kyle Beauchamp committed May 29, 2014
  
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- Test number of atoms after mutation. · c3ea4df8
  Kyle Beauchamp committed May 29, 2014
  
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- Added more fixes. · 7ae182db
  Kyle Beauchamp committed May 29, 2014
  
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28 May, 2014 1 commit
- Improved tests and docstring example. · 04eaddb7
  Kyle Beauchamp committed May 28, 2014
  
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21 May, 2014 1 commit
- Initial revisions · 4a38eb7d
  Kyle Beauchamp committed May 21, 2014
  
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14 May, 2014 5 commits
- Give nicer error when index not found. · 08c22124
  Kyle Beauchamp committed May 14, 2014
  
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- Add hydrogens afterward in examples and tests. · 33d2d841
  Kyle Beauchamp committed May 14, 2014
  
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- Remove extra print statements. · 68e6c01f
  Kyle Beauchamp committed May 14, 2014
  
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- Removed extra return value. · 9b51d5ba
  Kyle Beauchamp committed May 14, 2014
  
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- Added applyMutations and tests. · 75ce197b
  Kyle Beauchamp committed May 14, 2014
  
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05 May, 2014 1 commit
- Merge pull request #37 from kyleabeauchamp/fixes · 4bbe112c
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Added PDBFixer to init.py
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  peastman committed May 05, 2014
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04 May, 2014 1 commit
- Added PDBFixer to init.py · ca38860e
  Kyle Beauchamp committed May 04, 2014
  
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29 Apr, 2014 2 commits
- Merge pull request #35 from leeping/master · bcc2717a
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Fixed incorrect call to addSolvent()
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  peastman committed Apr 29, 2014
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- Fixed incorrect call to addSolvent() · dcfb6faf
  Lee-Ping Wang committed Apr 29, 2014
  
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24 Apr, 2014 1 commit
- Merge pull request #34 from schwancr/bug-cmd-line-water · 895bac22
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cmd line bug
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  peastman committed Apr 23, 2014
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22 Apr, 2014 1 commit
- bugfix in cmd line interface where the args for addSolvent weren't being passed correctly · 51ed4ab4
  Christian Schwantes committed Apr 22, 2014
  
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15 Apr, 2014 2 commits
- Fixes to command line interface, plus removed an impossible test case · e6df5000
  peastman committed Apr 15, 2014
  
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- Fixed errors in UI that were introduced by recent changes · ae251396
  peastman committed Apr 14, 2014
  
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01 Apr, 2014 1 commit
- Merge pull request #26 from jchodera/master · 264f95c1
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Add support for specifying PDB codes, filenames, and file objects [ready to merge]
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  peastman committed Mar 31, 2014
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31 Mar, 2014 1 commit
- Removed ability to create PDBFixer objects from PdbStructure objects. · 10eb76db
  John Chodera (MSKCC) committed Mar 31, 2014
  
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30 Mar, 2014 6 commits
- Refined tests to only test building, not simulations. · 68ff21f9
  John Chodera (MSKCC) committed Mar 30, 2014
  
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- Increased doctest coverage, converted all public docstrings to numpy format, and… · 46cb5381
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Increased doctest coverage, converted all public docstrings to numpy format, and refined interfaces with optional values.
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  John Chodera (MSKCC) committed Mar 30, 2014
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- Refined testing. · 2017d388
  John Chodera (MSKCC) committed Mar 30, 2014
  
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- Updated command-line interface. · 0e7ae464
  John Chodera (MSKCC) committed Mar 30, 2014
  
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- Updated interface based on @peastman suggestions. Started to convert docstrings… · 5fd17b42
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Updated interface based on @peastman suggestions. Started to convert docstrings to numpy format. Updated test with some small PDBs.
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  John Chodera (MSKCC) committed Mar 30, 2014
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- Made changes based on @rmcgibbo's suggestions. Updated tests to use PDB code… · d97651ac
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Made changes based on @rmcgibbo's suggestions.  Updated tests to use PDB code retrieval, switched to simpler test cases for now.
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  John Chodera (MSKCC) committed Mar 30, 2014
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29 Mar, 2014 2 commits
- Added support for PDB codes, file reading, and filenames. · 0a426855
  John Chodera (MSKCC) committed Mar 29, 2014
  
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- Added 'six' compatibility library dependency to setup.py · 67e3f4ee
  John Chodera (MSKCC) committed Mar 29, 2014
  
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