Commits · a6882a28a24f45e64fbc941aa4068a79ffab0335 · tsoc / openmm

30 Mar, 2013 1 commit

Completed support for serialization of all integrator types. Modified... · a6882a28

Yutong Zhao authored Mar 30, 2013

Completed support for serialization of all integrator types. Modified Assertion utilities to allow ASSERT_EQUAL to work on strings. Updated unit tests for testSerializeIntegrators.

a6882a28

28 Mar, 2013 1 commit
- Added Context::setState() · 4d75af9f
  Peter Eastman authored Mar 28, 2013
  
  4d75af9f
27 Mar, 2013 1 commit
- Fixed incorrect documentation · 0a1f4594
  Peter Eastman authored Mar 27, 2013
  
  0a1f4594
21 Feb, 2013 1 commit
- Fixed error in comment · 2feee31c
  Peter Eastman authored Feb 21, 2013
  
  2feee31c
23 Jan, 2013 2 commits
- Added a missing OPENMM_EXPORT for StateBuilder · 0030a5ef
  Yutong Zhao authored Jan 23, 2013
  
  0030a5ef
- Created StateBuilder as a mechanism for creating new State objects · 68b065e5
  Peter Eastman authored Jan 23, 2013
  
  68b065e5
21 Jan, 2013 1 commit
- Added Serialization support for states. Also added a unit-test. · 8fc1d49f
  Yutong Zhao authored Jan 21, 2013
  
  8fc1d49f
13 Jan, 2013 1 commit
- Moved some code from header to cpp file to avoid an error generating the C wrappers · 407c0b93
  Peter Eastman authored Jan 13, 2013
  
  407c0b93
12 Jan, 2013 1 commit
- Fixed segfault when deleting the Context and Integrator in the wrong order · 1f7b71c5
  Peter Eastman authored Jan 12, 2013
  
  1f7b71c5
21 Dec, 2012 1 commit
- Improved Doxygen comments to mention updateParametersInContext(). · bc63b4b5
  Peter Eastman authored Dec 21, 2012
  
  bc63b4b5
12 Dec, 2012 1 commit
- Fixed compilation errors on Windows · b256555e
  Peter Eastman authored Dec 12, 2012
  
  b256555e
16 Nov, 2012 2 commits
- Fixed failing test cases · 549d62bd
  Peter Eastman authored Nov 16, 2012
  
  549d62bd
- Fixed error that required Context and Integrator to be deleted in a particular order · c775bd19
  Peter Eastman authored Nov 16, 2012
  
  c775bd19
30 Oct, 2012 1 commit
- Added Context::applyVelocityConstraints() and Context::setVelocitiesToTemperature() · 8cc22e17
  Peter Eastman authored Oct 30, 2012
  
  8cc22e17
25 Oct, 2012 1 commit
- Kinetic energy is computed by the Integrator so it can adjust for leapfrog displacements · 925b00ec
  Peter Eastman authored Oct 25, 2012
  
  925b00ec
18 Oct, 2012 2 commits

CustomNonbondedForce.cpp, CudaNonbondedUtilities.cpp and CudaKernels.cpp are... · 93497df6
Lee-Ping Wang authored Oct 18, 2012
```
CustomNonbondedForce.cpp, CudaNonbondedUtilities.cpp and CudaKernels.cpp are now fully reverted to 3478.
```
93497df6

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

12 Oct, 2012 1 commit
- Fixed compilation errors and warnings on Windows · 9fd73edf
  Peter Eastman authored Oct 12, 2012
  
  9fd73edf
21 Sep, 2012 1 commit
- Throw exception if the user tries to compute forces without setting positions first. · 87df7223
  Peter Eastman authored Sep 21, 2012
  
  87df7223
29 Aug, 2012 1 commit
- Changes to work correctly with the latest version of Doxygen · 97470a7d
  Peter Eastman authored Aug 29, 2012
  
  97470a7d
09 Aug, 2012 1 commit
- Improvements to Doxygen comments · 887d4e18
  Peter Eastman authored Aug 09, 2012
  
  887d4e18
28 Jun, 2012 1 commit
- Fixed more destructor order errors · bcf95386
  Peter Eastman authored Jun 28, 2012
  
  bcf95386
27 Jun, 2012 1 commit
- Fixed errors in which destructors were executed in the wrong order · 9353e464
  Peter Eastman authored Jun 27, 2012
  
  9353e464
07 Jun, 2012 1 commit
- Implemented updateParametersInContext() for five more Force classes · 99cebd08
  Peter Eastman authored Jun 07, 2012
  
  99cebd08
06 Jun, 2012 2 commits
- Implemented updateParametersInContext() for seven more Force classes · 4bc723ab
  Peter Eastman authored Jun 06, 2012
  
  4bc723ab
- Implemented updateParametersInContext() for GBSAOBCForce · b5e2a951
  Peter Eastman authored Jun 06, 2012
  
  b5e2a951
31 May, 2012 1 commit
- Implemented updateParametersInContext() for NonbondedForce · 59b0c5fa
  Peter Eastman authored May 31, 2012
  
  59b0c5fa
14 May, 2012 1 commit
- Created templatized interface for Kernel, which made a lot of code that invokes kernels cleaner. · b4044e73
  Peter Eastman authored May 14, 2012
  
  b4044e73
11 May, 2012 2 commits
- Minor fixes to comments · 91788719
  Peter Eastman authored May 11, 2012
  
  91788719
- Implemented checkpointing · 188bf2ef
  Peter Eastman authored May 11, 2012
  
  188bf2ef
10 May, 2012 1 commit
- Fixed errors building wrappers for CustomCompoundBondForce · 8d2074f5
  Peter Eastman authored May 10, 2012
  
  8d2074f5
09 May, 2012 1 commit
- Created CustomCompoundBondForce, including reference implementation · 35aef079
  Peter Eastman authored May 09, 2012
  
  35aef079
07 May, 2012 3 commits
- Implemented delta() for custom expressions · 94a31b8d
  Peter Eastman authored May 07, 2012
  
  94a31b8d
- Fixed crash when calling setGlobalVariable() before a Context is created · 9a245d12
  Peter Eastman authored May 07, 2012
  
  9a245d12
- CustomIntegrator can depend on the energy of a force group · b69f0c15
  Peter Eastman authored May 07, 2012
  
  b69f0c15
28 Mar, 2012 1 commit
- Reciprocal space force group defaults to "same as direct space force group" · 5b5e2cb6
  Peter Eastman authored Mar 28, 2012
  
  5b5e2cb6
19 Mar, 2012 1 commit

Variable time step integrators correctly report the size of the last step... · 761b4bbf

Peter Eastman authored Mar 19, 2012

Variable time step integrators correctly report the size of the last step taken.  Also improved accuracy of integration unit tests.

761b4bbf

16 Mar, 2012 1 commit
- Made constrained energy minimization hopefully more robust · 420fac9c
  Peter Eastman authored Mar 16, 2012
  
  420fac9c
14 Mar, 2012 2 commits
- Added missing return values · 15f58f1a
  Peter Eastman authored Mar 14, 2012
  
  15f58f1a
- Fixed a minor mistake in documentation · 60d22019
  Peter Eastman authored Mar 14, 2012
  
  60d22019