16 Commits

Author SHA1 Message Date
Evan Pretti
05472c9a81 Update file headers (#5074)
* Replace SimTK-containing file headers

* Update file headers for new Tinker reader files added
2025-09-23 10:27:26 -07:00
peastman
54f10a3cb3 Created CustomNonbondedForce::createExclusionsFromBonds() 2014-06-10 14:20:03 -07:00
Peter Eastman
a566a07487 Added index bounds checking to lots of methods 2012-01-31 00:07:41 +00:00
Peter Eastman
96550721f7 Added a "replace" flag to NonbondedForce::addException() 2009-07-07 20:02:30 +00:00
Michael Sherman
f6352d88a3 (1) Fixed more VC++ warnings; this is almost clean now.
(2) Changed erfc.cpp to a header file which defines missing erf() and erfc() as static functions when using VC++ but otherwise does nothing.
(3) Replaced all nonstandard uses of real() and imag() methods as lvalues; instead work directly with the complex values.
(4) Fixed a bug in TestFindExclusions which was caught by VC++'s extensive STL debug mode self-examination.

There are still problems in hilbert.c and not all CUDA tests pass.
2009-04-23 03:35:07 +00:00
Peter Eastman
644cc275ab Moved header files into an openmm subdirectory 2009-04-21 20:52:40 +00:00
Peter Eastman
29e3fa5762 Redesigned the API for specifying exclusions and 1-4 interactions. 2009-04-17 20:42:25 +00:00
Peter Eastman
ad75a39079 Split StandardMMForceField into separate classes for each force term. 2008-10-22 21:31:24 +00:00
Peter Eastman
a138663d61 Changed how kernels get initialized. StandardMMForceField now has you set the 1-4 interactions explicitly. CMMotionRemover allows the removal frequency to be set. 2008-10-16 23:35:29 +00:00
Peter Eastman
f189c54728 Implemented cutoffs and periodic boundary conditions for reference platform 2008-07-12 00:51:02 +00:00
Christopher Bruns
90f31a686e Many changes to build OpenMM on Windows:
1) Added DLL export macros to many classes; enough to get tests to compile
2) Cosmetic changes to reduce warnings in Visual Studio:
   a) change many "for (int i ="... to "for (size_t i ="... to avoid unsigned mismatch warnings
   b) included many explicit static_cast<OpenMMReal>() casts to document places where double->float conversion warnings occur
2008-06-23 17:32:42 +00:00
Christopher Bruns
93fbd6a0ef Attempt to address some windows nightly build errors 2008-06-12 21:10:59 +00:00
Christopher Bruns
7786647560 Debugged memory corruption in TestFindExclusions 2008-06-11 18:30:39 +00:00
Peter Eastman
74a8266f4f Began implementing CudaPlatform 2008-06-04 23:57:02 +00:00
Peter Eastman
2a53088236 Continuing to implement ReferencePlatform (kernels for StandardMMForceField are done). 2008-04-22 23:55:31 +00:00
Peter Eastman
27a2456b0f Created a test case for StandardMMForceFieldImpl's findExclusions() method. Fixed some bugs that it found. Created a CMake script and configured it for building and running test cases. 2008-04-17 18:07:12 +00:00