GitLab

Restructured how force and energy computations are done to make it easier to write plugins for the CUDA platform

Fixed getTime() calls in _openMMBrookInterface()
Based on Sherm's suggestions:
changed '#ifdef WIN32' to '#ifdef WIN32 _MSC_VER;
reordered include files so that system files after OpenMM files
all include files should be C++ files now (as opposed to C files (<math.h> -> <cmath>

- MingW, where "WIN32" is set by CMake but the compiler is not Microsoft's (should use _MSC_VER) in that case, and 
- in gcc 4.4 which is fussy about some issues that earlier versions were silent about, such as passing a string constant to a "char*" rather than a "const char*".
I also fixed a syntax error in CMakeLists that showed up in the OpenMM workshop for some unknown reason.

Brook is not currently building correctly; I think it has not yet been fully converted to the getTime() interface needed for variable step integrators.

License header changes; force duplication factor to 4; fixed potential problem w/ Shake -- if no constraints, pgm crashes

Minor fixes to some recent changes that prevented compilation (Mark looked at these). This code still has never been tested, at least on Windows.

Made setting of RNG seed consistent w/ logic used for Cuda 

Minor edits; force duplicationFactor to 1 if no. particles < 65; for system w/ 32 atoms, NAN were appearing in nonbonded force term; plan to fix later

Added more ik,jl gathers for bonded forces
Redid shared #define setting in CMakeList.txt

Fixed setting of runtime in BrookPlatform() constructor (constructor w/o args):
if 'brt_runtime' env variable not set, then
internal 'runtime' variable was NULL -- this led to a fault when _setBrookRuntime() was called

Commented out static platform variable, which may have caused initialization problems
Some of the Brook tests now succeed on my computer for the first time.

Added  'OPENMM_EXPORT'  to class declaration to deal w/ linking issue associated w/ virtual methods in class
Modified brook/brook-cmake/FindBrook.cmake to only look in $BROOKROOT directory for Brook files