Commits · 5ec1679e6efc1f83073e3aeda4bf9dd24cfb3f2f · open / pdbfixer · GitLab

31 Oct, 2014 2 commits
- Merge pull request #61 from peastman/master · 5ec1679e
```
Do another energy minimization after annealing
```
  peastman committed Oct 31, 2014
  5ec1679e Browse Files
- Do another energy minimization after annealing · b0f8f744
  peastman committed Oct 31, 2014
  
  b0f8f744 Browse Files
29 Oct, 2014 2 commits
- Merge pull request #60 from peastman/master · 816500da
```
Initial positions of added residues are more intelligently chosen
```
  peastman committed Oct 29, 2014
  816500da Browse Files
- Initial positions of added residues are more intelligently chosen · feff9522
  peastman committed Oct 29, 2014
  
  feff9522 Browse Files
24 Oct, 2014 2 commits
- Merge pull request #58 from leeping/master · 6d75bb33
```
PDBFixer writes a remark containing the original source
```
  peastman committed Oct 24, 2014
  6d75bb33 Browse Files
- PDBFixer writes a remark containing the original source · e05aa4a2
  Lee-Ping committed Oct 24, 2014
  
  e05aa4a2 Browse Files
11 Aug, 2014 1 commit
- Merge pull request #52 from jchodera/fix-mutate · 233d3fc5
```
Add support for specifying chain ids in chains to remove [ready to merge]
```
  peastman committed Aug 11, 2014
  233d3fc5 Browse Files
09 Aug, 2014 5 commits
- Fixed another bug in nosetest. · d2bdc1d3
  John Chodera (MSKCC) committed Aug 09, 2014
  
  d2bdc1d3 Browse Files
- Fixed bug in nosetest for removechains. · c69ef4b7
  John Chodera (MSKCC) committed Aug 09, 2014
  
  c69ef4b7 Browse Files
- Fixed some bugs due to surprising behavior of structure in which same chain ids… · ab0a7435
```
Fixed some bugs due to surprising behavior of structure in which same chain ids can appear in multiple distinct chains.
```
  John Chodera (MSKCC) committed Aug 09, 2014
  ab0a7435 Browse Files
- Bugfixes. · 26b4bf9a
  John Chodera (MSKCC) committed Aug 09, 2014
  
  26b4bf9a Browse Files
- Initial attempt at fix to add chain id removal. · 06cca8af
  John Chodera (MSKCC) committed Aug 09, 2014
  
  06cca8af Browse Files
25 Jun, 2014 2 commits
- Merge pull request #48 from peastman/master · eb89d7be
```
Updated manual to reflect changes to the API
```
  peastman committed Jun 25, 2014
  eb89d7be Browse Files
- Updated manual to reflect changes to the API · 4a8f7209
  Peter Eastman committed Jun 25, 2014
  
  4a8f7209 Browse Files
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