Commits · d7da750ad3d2c8064ffb28417402f44e1cdb8bd7 · tsoc / openmm

02 Nov, 2021 1 commit

updateParametersInContext() can change tabulated functions (#3307) · 27bcb657

Peter Eastman authored Nov 02, 2021

* updateParametersInContext() can change tabulated functions

* Fixed error in building C wrappers

* updateParametersInContext() can change tabulated functions for CustomCentroidBondForce

* CustomNonbondedForce can update tabulated functions

* CustomGBForce can update tabulated functions

* CustomManyParticleForce can update tabulated functions

* CustomHbondForce can update tabulated functions

27bcb657

24 Jun, 2020 3 commits
- Real number comparison tolerance in periodic spline filters · 8269a870
  Charlles Abreu authored Jun 24, 2020
  
  8269a870
- Elimination of setPeriodic method in tabulated functions · b3176be4
  Charlles Abreu authored Jun 24, 2020
  
  b3176be4
- Periodic 2D and 3D tabulated functions included in API · ce15d729
  Charlles Abreu authored Jun 23, 2020
  
  ce15d729
31 Mar, 2020 1 commit
- Direct value return in Continuous1DFunction.getPeriodic · a39e5bee
  Charlles Abreu authored Mar 31, 2020
  
  a39e5bee
28 Mar, 2020 3 commits
- Continuous1DFunction with setPeriodic and getPeriodic methods · 8097a594
  Charlles Abreu authored Mar 28, 2020
  
  8097a594
- Elimination of ContinuousPeriodic1DFunction class · fbfc55a5
  Charlles Abreu authored Mar 28, 2020
  
  fbfc55a5
- Periodic 1D tabulated function via optional argument · eacb6882
  Charlles Abreu authored Mar 28, 2020
  
  eacb6882
25 Mar, 2020 1 commit
- Implementation of ContinuousPeriodic1DFunction: Reference platform · ce7da176
  Charlles Abreu authored Mar 25, 2020
  
  ce7da176
17 Jul, 2014 1 commit

- Make the TabulatedFunction::Copy method a pure virtual. · c3ad0e3e

Jason Swails authored Jul 17, 2014

- Don't make a Copy method on FunctionInfo
- Have the Copy() methods on the TabulatedFunction subclasses return a pointer

c3ad0e3e

16 Jul, 2014 1 commit
- Switch to a deep copy on the tabulated functions in CustomNonbondedForce. This · 4517491d
  Jason Swails authored Jul 16, 2014
```
necessitated creating a Copy method to do that on TabulatedFunction classes.
```
  4517491d
30 Jan, 2014 1 commit
- Created reference implementation of Continuous3DFunction · c9c218ac
  peastman authored Jan 30, 2014
  
  c9c218ac
29 Jan, 2014 1 commit
- Created reference implementation of Continuous2DFunction · 4cfeb429
  peastman authored Jan 28, 2014
  
  4cfeb429
25 Jan, 2014 1 commit
- Created Discrete2DFunction and Discrete3DFunction · a773952e
  peastman authored Jan 24, 2014
  
  a773952e
24 Jan, 2014 1 commit
- Created Discrete1DFunction · 56e36449
  peastman authored Jan 24, 2014
  
  56e36449
23 Jan, 2014 1 commit
- Created new API for tabulated functions · dabc225e
  peastman authored Jan 23, 2014
  
  dabc225e
31 May, 2012 1 commit
- Implemented updateParametersInContext() for NonbondedForce · 59b0c5fa
  Peter Eastman authored May 31, 2012
  
  59b0c5fa
14 Feb, 2012 1 commit
- Created architecture for multiple time step integrators and completed reference implementation · 8ecf9e35
  Peter Eastman authored Feb 14, 2012
  
  8ecf9e35
21 Apr, 2009 1 commit
- Moved header files into an openmm subdirectory · 644cc275
  Peter Eastman authored Apr 21, 2009
  
  644cc275
16 Oct, 2008 1 commit

Changed how kernels get initialized. StandardMMForceField now has you set the... · a138663d

Peter Eastman authored Oct 16, 2008

Changed how kernels get initialized.  StandardMMForceField now has you set the 1-4 interactions explicitly.  CMMotionRemover allows the removal frequency to be set.

a138663d

16 May, 2008 1 commit
- Implemented center of mass motion removal for OpenMM · 0b662b49
  Peter Eastman authored May 16, 2008
  
  0b662b49
19 Apr, 2008 1 commit
- Continuing to implement ReferencePlatform · 012b28e6
  Peter Eastman authored Apr 19, 2008
  
  012b28e6
16 Apr, 2008 1 commit
- Reorganization of the OpenMM source code · 0e879806
  Peter Eastman authored Apr 16, 2008
  
  0e879806