Commits · de5a97b9510daa8b15b6046009f54cf6c3e1ec72 · open / pdbfixer · GitLab

13 Jun, 2014 2 commits
- Merge pull request #42 from peastman/master · de5a97b9
```
Additional minor improvements to UI
```
  peastman committed Jun 13, 2014
  de5a97b9 Browse Files
- Additional minor improvements to UI · ad15664d
  Peter Eastman committed Jun 13, 2014
  
  ad15664d Browse Files
12 Jun, 2014 2 commits
- Merge pull request #41 from peastman/master · 087a0e3a
```
Lots of improvements to appearance of UI
```
  peastman committed Jun 12, 2014
  087a0e3a Browse Files
- Lots of improvements to appearance of UI · b69bc988
  Peter Eastman committed Jun 12, 2014
  
  b69bc988 Browse Files
29 May, 2014 6 commits
- Merge pull request #39 from kyleabeauchamp/applymutation · f7df6c00
```
Added applyMutations and tests.
```
  peastman committed May 29, 2014
  f7df6c00 Browse Files
- Test atoms in LEU mutation · 1f4b9ed7
  Kyle Beauchamp committed May 29, 2014
  
  1f4b9ed7 Browse Files
- Test atom names in GLY and ALA after mutation. · 63c86249
  Kyle Beauchamp committed May 29, 2014
  
  63c86249 Browse Files
- Test atom numbers · ac2538b4
  Kyle Beauchamp committed May 29, 2014
  
  ac2538b4 Browse Files
- Test number of atoms after mutation. · c3ea4df8
  Kyle Beauchamp committed May 29, 2014
  
  c3ea4df8 Browse Files
- Added more fixes. · 7ae182db
  Kyle Beauchamp committed May 29, 2014
  
  7ae182db Browse Files
28 May, 2014 1 commit
- Improved tests and docstring example. · 04eaddb7
  Kyle Beauchamp committed May 28, 2014
  
  04eaddb7 Browse Files
21 May, 2014 1 commit
- Initial revisions · 4a38eb7d
  Kyle Beauchamp committed May 21, 2014
  
  4a38eb7d Browse Files
14 May, 2014 5 commits
- Give nicer error when index not found. · 08c22124
  Kyle Beauchamp committed May 14, 2014
  
  08c22124 Browse Files
- Add hydrogens afterward in examples and tests. · 33d2d841
  Kyle Beauchamp committed May 14, 2014
  
  33d2d841 Browse Files
- Remove extra print statements. · 68e6c01f
  Kyle Beauchamp committed May 14, 2014
  
  68e6c01f Browse Files
- Removed extra return value. · 9b51d5ba
  Kyle Beauchamp committed May 14, 2014
  
  9b51d5ba Browse Files
- Added applyMutations and tests. · 75ce197b
  Kyle Beauchamp committed May 14, 2014
  
  75ce197b Browse Files
05 May, 2014 1 commit
- Merge pull request #37 from kyleabeauchamp/fixes · 4bbe112c
```
Added PDBFixer to init.py
```
  peastman committed May 05, 2014
  4bbe112c Browse Files
04 May, 2014 1 commit
- Added PDBFixer to init.py · ca38860e
  Kyle Beauchamp committed May 04, 2014
  
  ca38860e Browse Files
29 Apr, 2014 2 commits
- Merge pull request #35 from leeping/master · bcc2717a
```
Fixed incorrect call to addSolvent()
```
  peastman committed Apr 29, 2014
  bcc2717a Browse Files
- Fixed incorrect call to addSolvent() · dcfb6faf
  Lee-Ping Wang committed Apr 29, 2014
  
  dcfb6faf Browse Files
24 Apr, 2014 1 commit
- Merge pull request #34 from schwancr/bug-cmd-line-water · 895bac22
```
cmd line bug
```
  peastman committed Apr 23, 2014
  895bac22 Browse Files
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
  
  51ed4ab4 Browse Files
15 Apr, 2014 2 commits
- Fixes to command line interface, plus removed an impossible test case · e6df5000
  peastman committed Apr 15, 2014
  
  e6df5000 Browse Files
- Fixed errors in UI that were introduced by recent changes · ae251396
  peastman committed Apr 14, 2014
  
  ae251396 Browse Files
01 Apr, 2014 1 commit
- Merge pull request #26 from jchodera/master · 264f95c1
```
Add support for specifying PDB codes, filenames, and file objects [ready to merge]
```
  peastman committed Mar 31, 2014
  264f95c1 Browse Files
31 Mar, 2014 1 commit
- Removed ability to create PDBFixer objects from PdbStructure objects. · 10eb76db
  John Chodera (MSKCC) committed Mar 31, 2014
  
  10eb76db Browse Files
30 Mar, 2014 6 commits
- Refined tests to only test building, not simulations. · 68ff21f9
  John Chodera (MSKCC) committed Mar 30, 2014
  
  68ff21f9 Browse Files
- Increased doctest coverage, converted all public docstrings to numpy format, and… · 46cb5381
```
Increased doctest coverage, converted all public docstrings to numpy format, and refined interfaces with optional values.
```
  John Chodera (MSKCC) committed Mar 30, 2014
  46cb5381 Browse Files
- Refined testing. · 2017d388
  John Chodera (MSKCC) committed Mar 30, 2014
  
  2017d388 Browse Files
- Updated command-line interface. · 0e7ae464
  John Chodera (MSKCC) committed Mar 30, 2014
  
  0e7ae464 Browse Files
- Updated interface based on @peastman suggestions. Started to convert docstrings… · 5fd17b42
```
Updated interface based on @peastman suggestions. Started to convert docstrings to numpy format. Updated test with some small PDBs.
```
  John Chodera (MSKCC) committed Mar 30, 2014
  5fd17b42 Browse Files
- Made changes based on @rmcgibbo's suggestions. Updated tests to use PDB code… · d97651ac
```
Made changes based on @rmcgibbo's suggestions.  Updated tests to use PDB code retrieval, switched to simpler test cases for now.
```
  John Chodera (MSKCC) committed Mar 30, 2014
  d97651ac Browse Files
29 Mar, 2014 5 commits
- Added support for PDB codes, file reading, and filenames. · 0a426855
  John Chodera (MSKCC) committed Mar 29, 2014
  
  0a426855 Browse Files
- Added 'six' compatibility library dependency to setup.py · 67e3f4ee
  John Chodera (MSKCC) committed Mar 29, 2014
  
  67e3f4ee Browse Files
- Merge pull request #23 from rmcgibbo/minor · 6e4432c2
```
Fix issue #22
```
  peastman committed Mar 29, 2014
  6e4432c2 Browse Files
- Fix issue #22 · bb1fb660
  Robert McGibbon committed Mar 29, 2014
  
  bb1fb660 Browse Files
- Merge pull request #18 from jchodera/master · f9a90679
```
Add travis-ci and basic tests [ready to merge]
```
  peastman committed Mar 28, 2014
  f9a90679 Browse Files
28 Mar, 2014 2 commits
- Added Exception handling back. · 532d7279
  John Chodera (MSKCC) committed Mar 28, 2014
  
  532d7279 Browse Files
- added watchdog class from stackoverflow · 509dcb40
  Grinaway committed Mar 28, 2014
  
  509dcb40 Browse Files