Commits · 5b07f0d1e8d6c8d3dc0bd5dc691b36e34a353030 · tsoc / openmm

15 Jul, 2025 1 commit
- fix(openmmapi): move getNum...() definitions to implementation files (#5009) · 2abeb801
  Yannick Lemke authored Jul 15, 2025
```
Fixes #5001.
Signed-off-by: Yannick Lemke <yannick.lemke@posteo.de>
```
  2abeb801
28 Jul, 2020 1 commit
- States can save integrator parameters · 694c3930
  peastman authored Jul 28, 2020
  
  694c3930
21 Apr, 2020 1 commit
- CustomIntegrator variables are saved to checkpoints · 2b9ef981
  peastman authored Apr 21, 2020
  
  2b9ef981
25 Oct, 2019 1 commit
- Avoid unnecessary force evaluation when computing kinetic energy · 88209091
  Peter Eastman authored Oct 25, 2019
  
  88209091
18 May, 2017 1 commit
- Began implementing tabulated functions for CustomIntegrator · 094e6c71
  peastman authored May 18, 2017
  
  094e6c71
06 Mar, 2017 1 commit
- Use C++11 style loops · d314e695
  peastman authored Mar 06, 2017
  
  d314e695
27 Sep, 2016 1 commit
- CustomIntegrator checks for writing to an unknown variable · b44ff2fd
  Peter Eastman authored Sep 27, 2016
  
  b44ff2fd
17 Mar, 2016 1 commit
- Renamed enums that caused Fortran compiler errors · 1647f1e9
  peastman authored Mar 17, 2016
  
  1647f1e9
10 Jul, 2015 1 commit
- Created CustomIntegratorUtilities · 199feca2
  peastman authored Jul 10, 2015
  
  199feca2
10 Jun, 2015 1 commit
- Add check for null context inside integrator.step() · a2438509
  Kyle Beauchamp authored Jun 10, 2015
  
  a2438509
05 Jan, 2015 1 commit
- Attempt to move the implementation of separate osrngseed() calls for each · e04a7368
  Jason Swails authored Jan 05, 2015
```
Context into the platform rather than hacked into getRandomNumberSeed...

Someone please check this.
```
  e04a7368
11 Nov, 2014 1 commit
- CustomIntegrator throws an exception if variable names are ambiguous · ad5821ff
  peastman authored Nov 11, 2014
  
  ad5821ff
23 Sep, 2014 3 commits
- revert change to other function · 8ab5b907
  Robert McGibbon authored Sep 22, 2014
  
  8ab5b907
- Fix to compile · 1b245565
  Robert McGibbon authored Sep 22, 2014
  
  1b245565
- Add by-name getters to CustomIntegrator API · a162c89e
  Robert McGibbon authored Sep 22, 2014
  
  a162c89e
20 May, 2014 2 commits
- separate files · 46b35a36
  Robert McGibbon authored May 19, 2014
  
  46b35a36
- Seed the rng from urandom · 4b1c362c
  Robert McGibbon authored May 19, 2014
  
  4b1c362c
03 Apr, 2013 1 commit
- Reduced default constraint tolerance to 1e-5 · 293eccf9
  Peter Eastman authored Apr 03, 2013
  
  293eccf9
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

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
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
28 Jun, 2012 1 commit
- Fixed more destructor order errors · bcf95386
  Peter Eastman authored Jun 28, 2012
  
  bcf95386
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
07 May, 2012 1 commit
- Fixed crash when calling setGlobalVariable() before a Context is created · 9a245d12
  Peter Eastman authored May 07, 2012
  
  9a245d12
31 Jan, 2012 1 commit
- Added index bounds checking to lots of methods · a566a074
  Peter Eastman authored Jan 31, 2012
  
  a566a074
12 Jan, 2012 1 commit
- Implemented per-DOF uniform random numbers for OpenCL. Also fixed some bugs... · 052aea3e
  Peter Eastman authored Jan 12, 2012
```
Implemented per-DOF uniform random numbers for OpenCL.  Also fixed some bugs in getting and setting per-DOF variables.
```
  052aea3e
04 Jan, 2012 1 commit
- Minor API change to fix problem in wrapper generation · d5213882
  Peter Eastman authored Jan 04, 2012
  
  d5213882
03 Jan, 2012 1 commit
- Added methods to set variables by name · 95093334
  Peter Eastman authored Jan 03, 2012
  
  95093334
16 Dec, 2011 1 commit
- Implemented velocity constraints for CustomIntegrator · 50154b8b
  Peter Eastman authored Dec 16, 2011
  
  50154b8b
15 Dec, 2011 1 commit
- Created CustomIntegrator, including reference implementation · dfba24ea
  Peter Eastman authored Dec 15, 2011
  
  dfba24ea