Commits · ab41f844ccf01de35f28da88c0426578284658b9 · tsoc / openmm

14 Apr, 2014 2 commits
- Removed fiels that didn't below. · ab41f844
  John Chodera (MSKCC) authored Apr 14, 2014
  
  ab41f844
- Added defaults to make serialization of CustomNonbondedForce and... · 36e01b67
  John Chodera (MSKCC) authored Apr 14, 2014
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Added defaults to make serialization of CustomNonbondedForce and NonbondedForce backward-compatible.
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  36e01b67
12 Apr, 2014 14 commits
- Added missing serialization of PME parameters alpha, nx, ny, nz for NonbondedForce. · d0186cb2
  John Chodera (MSKCC) authored Apr 12, 2014
  
  d0186cb2
- Fixed same issue in NonbondedForce serialization. · 6d036495
  John Chodera (MSKCC) authored Apr 12, 2014
  
  6d036495
- Removed code left over from debugging. · 8cd01209
  John Chodera (MSKCC) authored Apr 12, 2014
  
  8cd01209
- Changed tabs to spaces. · a3aa0548
  John Chodera (MSKCC) authored Apr 12, 2014
  
  a3aa0548
- getBoolProperty() now returns bool, instead of it. · f015fb7c
  John Chodera (MSKCC) authored Apr 12, 2014
  
  f015fb7c
- Added assertion utility to compare containers. · 8a916db3
  John Chodera (MSKCC) authored Apr 12, 2014
  
  8a916db3
- Added serialization of more properties, as well as unit test extensions for these additions. · f8c52d1b
  John Chodera (MSKCC) authored Apr 12, 2014
  
  f8c52d1b
- Updated tests of serialization of CustomNonbondedForce, though test omits... · 4255709b
  John Chodera (MSKCC) authored Apr 12, 2014
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Updated tests of serialization of CustomNonbondedForce, though test omits comparison of interaction group sets since I couldn't figure out how to do that.
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  4255709b
- Added missing serialization for some other properties of CustomNonbondedForce. · 6bd73375
  John Chodera (MSKCC) authored Apr 12, 2014
  
  6bd73375
- Rolled back one more change. · 57d3e0fc
  John Chodera (MSKCC) authored Apr 12, 2014
  
  57d3e0fc
- Undid more erroneous changes. · fe312d9f
  John Chodera (MSKCC) authored Apr 12, 2014
  
  fe312d9f
- Undid an erroneous commit. · 2668d4ba
  John Chodera (MSKCC) authored Apr 12, 2014
  
  2668d4ba
- Undid some debug info. · 38db8fb1
  John Chodera (MSKCC) authored Apr 12, 2014
  
  38db8fb1
- Added missing serialization support for CustomNonbondedForce interaction groups. · a13e3d18
  John Chodera (MSKCC) authored Apr 12, 2014
  
  a13e3d18
11 Apr, 2014 4 commits
- Merge pull request #408 from peastman/debug · 230819d1
  peastman authored Apr 11, 2014
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Removed _d suffix from debug libraries
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  230819d1
- File missing from previous commit · 54144f7e
  peastman authored Apr 11, 2014
  
  54144f7e
- Removed _d suffix from debug libraries · 1cb3190e
  peastman authored Apr 11, 2014
  
  1cb3190e
- Merge pull request #407 from peastman/master · 4d51fb04
  peastman authored Apr 11, 2014
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Fixed bug in OpenCL implementation of GBSA on CPU devices
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  4d51fb04
10 Apr, 2014 1 commit
- Fixed bug in OpenCL implementation of GBSA on CPU devices · cd0ee42e
  peastman authored Apr 09, 2014
  
  cd0ee42e
09 Apr, 2014 8 commits
- Merge pull request #404 from rmcgibbo/imutable-elements · 71d91890
  peastman authored Apr 09, 2014
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Make element basically immutable
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  71d91890
- Merge pull request #401 from rmcgibbo/disable · 88402c54
  peastman authored Apr 09, 2014
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Disable OpenCL platform on known-buggy macs
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  88402c54
- Merge pull request #403 from rmcgibbo/units · 31fc3693
  peastman authored Apr 09, 2014
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units on getPMEParameters
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  31fc3693
- Merge pull request #402 from rmcgibbo/docs · 6561ecf2
  peastman authored Apr 09, 2014
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Change API reference links to 6.0
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  6561ecf2
- Make element basically immutable · c96e2478
  Robert McGibbon authored Apr 09, 2014
  
  c96e2478
- units on getPMEParameters · 78b466c4
  Robert McGibbon authored Apr 09, 2014
  
  78b466c4
- Change API reference links to 6.0 · 17054bdf
  Robert McGibbon authored Apr 09, 2014
  
  17054bdf
- Disable OpenCL platform on known-buggy macs · 9edaf653
  Robert McGibbon authored Apr 09, 2014
  
  9edaf653
05 Apr, 2014 2 commits
- Merge pull request #394 from jchodera/master · 44d4d6b2
  peastman authored Apr 05, 2014
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Fix broken Python wrappers
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  44d4d6b2
- A previous commit had changed OpenMM_headers.i to OpenMMSwigHeaders.i without... · 85b25060
  John Chodera (MSKCC) authored Apr 05, 2014
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A previous commit had changed OpenMM_headers.i to OpenMMSwigHeaders.i without changing the corresponding include statement in OpenMM.i.
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  85b25060
04 Apr, 2014 5 commits
- Merge pull request #391 from peastman/master · 04658d87
  peastman authored Apr 04, 2014
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Fixed a compilation error in C wrappers
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  04658d87
- Fixed a compilation error in C wrappers · eab68afc
  peastman authored Apr 04, 2014
  
  eab68afc
- Merge pull request #390 from peastman/master · 59e15d5d
  peastman authored Apr 04, 2014
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Install SWIG interface definition to the include directory, so outside plugins can use it when building their Python APIs
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  59e15d5d
- Merge branch 'master' of https://github.com/peastman/openmm · 598fdaa2
  peastman authored Apr 04, 2014
  
  598fdaa2
- Install SWIG interface definition to the include directory, so outside plugins... · a74e4b1e
  peastman authored Apr 04, 2014
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Install SWIG interface definition to the include directory, so outside plugins can use it when building their Python APIs
```
  a74e4b1e
02 Apr, 2014 2 commits
- Merge pull request #388 from peastman/master · 6734f66d
  peastman authored Apr 02, 2014
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Exposed getMolecules() in the public API
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  6734f66d
- Added getMolecules() to swigInputConfig.py · 0285f162
  peastman authored Apr 02, 2014
  
  0285f162
03 Apr, 2014 1 commit
- Exposed getMolecules() in the public API · abd4ebdc
  peastman authored Apr 03, 2014
  
  abd4ebdc
28 Mar, 2014 1 commit

Merge pull request #386 from jchodera/master · e76cbe31

peastman authored Mar 28, 2014

Added step limit for LocalEnergyMinimizer in Modeller.addHydrogens() to fix hangs on bad structures

e76cbe31