Commits · 68593ba6884b9dd211b76059f08a218d5956c6b0 · tsoc / openmm

18 Oct, 2012 1 commit

LPW attempted bugfixes: (1) Changed unit multipliers in... · 68593ba6

Lee-Ping Wang authored Oct 18, 2012

LPW attempted bugfixes: (1) Changed unit multipliers in AmoebaVdwForce::getParticleParameters (2) Sorted vectors in exclusionLists so it agrees with atomExclusions

68593ba6

28 Sep, 2012 1 commit
- Removed the word "harmonic" from lots of places it didn't belong, including class and method names · c6ebf6e2
  Peter Eastman authored Sep 28, 2012
  
  c6ebf6e2
27 Sep, 2012 1 commit
- Major cleanup of the AMOEBA API · 1db349e5
  Peter Eastman authored Sep 27, 2012
  
  1db349e5
10 Sep, 2012 1 commit
- Release the Python global interpreter lock during expensive operations · 32d3f86d
  Peter Eastman authored Sep 10, 2012
  
  32d3f86d
29 Aug, 2012 1 commit
- Changes to work correctly with the latest version of Doxygen · 97470a7d
  Peter Eastman authored Aug 29, 2012
  
  97470a7d
28 Aug, 2012 2 commits
- Fixed formatting errors in Doxygen comments. · 16e2b1e3
  Peter Eastman authored Aug 28, 2012
  
  16e2b1e3
- Added a getForces() method to System. Also fixed some formatting errors in Doxygen comments. · 71971ba6
  Peter Eastman authored Aug 28, 2012
  
  71971ba6
20 Jun, 2012 1 commit

Added AmoebaMultipoleForce::getSystemMultipoleMoments() to get system... · 8eb6850d

Mark Friedrichs authored Jun 20, 2012

Added AmoebaMultipoleForce::getSystemMultipoleMoments() to get system multipole moments; based on TINKER subroutine moments()

8eb6850d

18 Jun, 2012 1 commit
- Return dimensionless quantities as numbers, not Quantities with unit=dimensionless. · 15a68e22
  Peter Eastman authored Jun 18, 2012
  
  15a68e22
15 Jun, 2012 1 commit
- Added code to calculate electrostatic potential given vector of grid points · e79b262b
  Mark Friedrichs authored Jun 15, 2012
  
  e79b262b
11 May, 2012 1 commit
- Checkpointing works with Python · 72f3fe31
  Peter Eastman authored May 11, 2012
  
  72f3fe31
10 May, 2012 1 commit
- Fixed errors building wrappers for CustomCompoundBondForce · 8d2074f5
  Peter Eastman authored May 10, 2012
  
  8d2074f5
04 Apr, 2012 1 commit
- Implement __copy__() and __deepcopy__() for Forces · 681ab7ff
  Peter Eastman authored Apr 04, 2012
  
  681ab7ff
30 Mar, 2012 1 commit

Use Doxygen to generate API docs for Python. This involved lots of changes... · cf4c2287

Peter Eastman authored Mar 30, 2012

Use Doxygen to generate API docs for Python.  This involved lots of changes both to Python API generation and to Doxygen doc generation.

cf4c2287

21 Mar, 2012 1 commit
- Generate Python wrapper for RPMDIntegrator · a57facb4
  Peter Eastman authored Mar 21, 2012
  
  a57facb4
15 Mar, 2012 2 commits
- Fixed error on some platforms · 064bb5e3
  Peter Eastman authored Mar 15, 2012
  
  064bb5e3
- Python API can specify force groups when requesting a State · ee30f308
  Peter Eastman authored Mar 15, 2012
  
  ee30f308
05 Mar, 2012 1 commit
- Improved exception handling: catch any exception, not just OpenMMException · 82159daf
  Peter Eastman authored Mar 05, 2012
  
  82159daf
25 Feb, 2012 1 commit
- Fixed Python wrapper for CustomIntegrator::getPerDofVariable() · d2a6f00c
  Peter Eastman authored Feb 25, 2012
  
  d2a6f00c
30 Jan, 2012 1 commit
- Fixed error in wrapping of arguments that are maps · 12daada5
  Peter Eastman authored Jan 30, 2012
  
  12daada5
26 Jan, 2012 1 commit
- ForceField support TIP4P and TIP5P · 2dd09317
  Peter Eastman authored Jan 26, 2012
  
  2dd09317
23 Jan, 2012 1 commit
- Changes to support Python 3 · d648613b
  Peter Eastman authored Jan 23, 2012
  
  d648613b
20 Jan, 2012 1 commit
- Added missing units descriptions for virtual sites · f728d2f6
  Peter Eastman authored Jan 20, 2012
  
  f728d2f6
11 Jan, 2012 1 commit
- Fixed bug creating Python wrappers when the source code is inside a directory called "src" · b791d979
  Peter Eastman authored Jan 11, 2012
  
  b791d979
09 Jan, 2012 1 commit
- Fixed bug in Python wrapper generation · 01726081
  Peter Eastman authored Jan 09, 2012
  
  01726081
04 Jan, 2012 1 commit
- Python API generator no longer requires xpath library · 133b80e1
  Peter Eastman authored Jan 04, 2012
  
  133b80e1
17 Dec, 2011 1 commit
- Fixed Python API builder to handle CustomIntegrator · 4ca69ecc
  Peter Eastman authored Dec 17, 2011
  
  4ca69ecc
15 Nov, 2011 1 commit
- Fixed error when retrieving a numpy array twice · efc8cdba
  Peter Eastman authored Nov 15, 2011
  
  efc8cdba
24 Oct, 2011 1 commit
- Mods for additions/deletions to free energy plugin interface · 5baba853
  Mark Friedrichs authored Oct 24, 2011
  
  5baba853
25 Aug, 2011 1 commit
- getState() in the Python API always computed energy, even if the user didn't ask for it. · f6aef43a
  Peter Eastman authored Aug 25, 2011
  
  f6aef43a
19 Aug, 2011 1 commit
- Python wrapper now has a proper Vec3 class that supports math operators · 5f4ed12e
  Peter Eastman authored Aug 19, 2011
  
  5f4ed12e
05 Aug, 2011 1 commit
- Fixed a bug with retrieval of periodic box vectors from State objects in Python wrappers. · 39cba8fb
  John Chodera authored Aug 05, 2011
  
  39cba8fb
06 Jul, 2011 2 commits
- Mods for return of max Born radius · 3e7433c7
  Mark Friedrichs authored Jul 06, 2011
  
  3e7433c7
- Mods for GBVIForce interface methods to switching function for Born radii calculation · c73587b9
  Mark Friedrichs authored Jul 06, 2011
  
  c73587b9
17 Jun, 2011 1 commit
- Added the enforcePeriodicBox flag to the Python wrapper · 9f700f0d
  Peter Eastman authored Jun 17, 2011
  
  9f700f0d
25 May, 2011 1 commit
- Store references to the System and Integrator inside the Context so they don't... · 2061fbbd
  Peter Eastman authored May 25, 2011
```
Store references to the System and Integrator inside the Context so they don't get garbage collected
```
  2061fbbd
20 May, 2011 1 commit
- Bug fix: State.getParameters() always returned None · 33372529
  Peter Eastman authored May 20, 2011
  
  33372529
08 Apr, 2011 1 commit
- Mods associated w/ polarization type parameter · 1beac75d
  Mark Friedrichs authored Apr 08, 2011
  
  1beac75d
23 Mar, 2011 1 commit
- Cleaning up Python build process · 2c39cb5e
  Peter Eastman authored Mar 23, 2011
  
  2c39cb5e
21 Mar, 2011 1 commit
- Python System objects can be pickled · 2b475dd3
  Peter Eastman authored Mar 21, 2011
  
  2b475dd3