Commits · 19757775219293f2e98adc3759f922234d249cce · tsoc / openmm

10 Apr, 2013 1 commit
- RPMD supports virtual sites · 3e7616fc
  Peter Eastman authored Apr 10, 2013
  
  3e7616fc
09 Apr, 2013 2 commits
- RPMDIntegrator throws an exception if the System includes virtual sites · d5b80604
  Peter Eastman authored Apr 09, 2013
  
  d5b80604
- Bug fix · 703842be
  Peter Eastman authored Apr 09, 2013
  
  703842be
05 Apr, 2013 1 commit
- RPMDIntegrator::getState() applies periodic boundary conditions based on copy 0 (see bug 1833) · 9a55eeec
  Peter Eastman authored Apr 05, 2013
  
  9a55eeec
22 Mar, 2013 1 commit
- Replaced lots of tabs with spaces · b723e4af
  Peter Eastman authored Mar 22, 2013
  
  b723e4af
14 Feb, 2013 1 commit
- RPMDIntegrator invokes updateContextState() (see bug 1798) · 88812cd1
  Peter Eastman authored Feb 14, 2013
  
  88812cd1
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
10 Jan, 2013 1 commit
- Prevent exception when calling getState() before step() has been called. · 1375899c
  Peter Eastman authored Jan 10, 2013
  
  1375899c
18 Dec, 2012 1 commit
- Plugins were ignoring the options for whether to build OpenCL and CUDA test cases · c4e46a10
  Peter Eastman authored Dec 18, 2012
  
  c4e46a10
14 Dec, 2012 1 commit

When converting to fixed point, multiply by 0x100000000 instead of 0xFFFFFFFF.... · 18355094

Peter Eastman authored Dec 14, 2012

When converting to fixed point, multiply by 0x100000000 instead of 0xFFFFFFFF.  This should be (very very slightly) more accurate, since its reciprocal can be exactly represented in floating point.

18355094

12 Dec, 2012 1 commit
- Fixed compilation errors on Windows · b256555e
  Peter Eastman authored Dec 12, 2012
  
  b256555e
07 Dec, 2012 1 commit
- Removed unnecessary calls to load plugins that produced errors · dde7b14b
  Peter Eastman authored Dec 07, 2012
  
  dde7b14b
06 Dec, 2012 1 commit
- Fixed test failures caused by linking to the same library twice, once... · 26a34a73
  Peter Eastman authored Dec 06, 2012
```
Fixed test failures caused by linking to the same library twice, once statically and once dynamically
```
  26a34a73
16 Nov, 2012 1 commit
- RPMD supports mixed and double precision · cd6af26e
  Peter Eastman authored Nov 16, 2012
  
  cd6af26e
05 Nov, 2012 1 commit
- Created CUDA implementation of RPMD · 05198df6
  Peter Eastman authored Nov 05, 2012
  
  05198df6
30 Oct, 2012 1 commit
- Fixed compilation errors · 4e280d49
  Peter Eastman authored Oct 30, 2012
  
  4e280d49
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
17 Oct, 2012 1 commit
- Checking in file that got missed in last commit · 97516d42
  Peter Eastman authored Oct 17, 2012
  
  97516d42
12 Oct, 2012 1 commit
- Fixed compilation errors and warnings on Windows · 9fd73edf
  Peter Eastman authored Oct 12, 2012
  
  9fd73edf
10 Oct, 2012 1 commit

OpenCLArray is no longer templatized and doesn't provide a host buffer. This... · 1107aa83

Peter Eastman authored Oct 10, 2012

OpenCLArray is no longer templatized and doesn't provide a host buffer.  This is in preparation for adding mixed/double precision support.

1107aa83

28 Jun, 2012 2 commits
- Default to not building RPMD-OpenCL if OpenCL could not be found · a42431fd
  Peter Eastman authored Jun 28, 2012
  
  a42431fd
- 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
11 Apr, 2012 1 commit
- Changed linking instructions to avoid a crash on Linux · 99b0f3bb
  Peter Eastman authored Apr 11, 2012
  
  99b0f3bb
26 Mar, 2012 1 commit
- An attempt at making references between plugins get resolved correctly on OS X · ca9cf05f
  Peter Eastman authored Mar 26, 2012
  
  ca9cf05f
21 Mar, 2012 1 commit
- Added option to RPMDIntegrator.getState() to specify force groups · 90007de2
  Peter Eastman authored Mar 21, 2012
  
  90007de2
15 Feb, 2012 1 commit
- Bug fix · d6a744dd
  Peter Eastman authored Feb 15, 2012
  
  d6a744dd
31 Jan, 2012 2 commits
- Fixed bug when RPMDIntegrator uses more than 32 beads · 6299521b
  Peter Eastman authored Jan 31, 2012
  
  6299521b
- Added index bounds checking to lots of methods · a566a074
  Peter Eastman authored Jan 31, 2012
  
  a566a074
01 Dec, 2011 1 commit
- Workaround for Nvidia compiler bug where compute level 1.2 processors try to... · b5009324
  Peter Eastman authored Dec 01, 2011
```
Workaround for Nvidia compiler bug where compute level 1.2 processors try to compile double precision code
```
  b5009324
08 Nov, 2011 1 commit
- Throw an exception if RPMDIntegrator is used with constraints · 8217295b
  Peter Eastman authored Nov 08, 2011
  
  8217295b
14 Oct, 2011 1 commit
- Created para-hydrogen test case for RPMD · 4e402990
  Peter Eastman authored Oct 14, 2011
  
  4e402990
13 Oct, 2011 1 commit
- Bug fix to OpenCL RPMD · b7119534
  Peter Eastman authored Oct 13, 2011
  
  b7119534
12 Oct, 2011 1 commit
- Bug fixes to OpenCL RPMD · 49e268f1
  Peter Eastman authored Oct 12, 2011
  
  49e268f1
06 Oct, 2011 1 commit
- Fixed bug in OpenCL RPMD implementation · ab60bff4
  Peter Eastman authored Oct 06, 2011
  
  ab60bff4
30 Sep, 2011 1 commit
- Added enforcePeriodicBox flag to RPMDIntegrator::getState() · e772769e
  Peter Eastman authored Sep 30, 2011
  
  e772769e
27 Sep, 2011 1 commit
- Fixed errors in plugin initializers · c9d448c6
  Peter Eastman authored Sep 27, 2011
  
  c9d448c6
23 Sep, 2011 1 commit
- Bug fixes to RPMD · 465e018f
  Peter Eastman authored Sep 23, 2011
  
  465e018f
20 Sep, 2011 1 commit
- Fixed RPMD test cases · 15ffd4af
  Peter Eastman authored Sep 20, 2011
  
  15ffd4af
18 Aug, 2011 1 commit
- Fixed bugs in OpenCL RPMD · 7f1da383
  Peter Eastman authored Aug 18, 2011
  
  7f1da383