GitLab

added tests to TestCudaAmoebaVdwForce for dispersion correction using box of 216 water molecules
AmoebaVdwForce and AmoebaMultipoleForce now throw execptions if cutoff > 0.5*(box size)

Added tests for system of 2 ions and 2 water molecules;
Removed TestCudaAmoebaPME.cpp

Added new tests to TestCudaAmoebaVdwForce; fixed bug in AmoebaVdw tapering; non-default AmoebaVdw rules for calculating combinded epsilon 
value changed to agree w/ TINKER

Added AmoebaMultipoleForce::getSystemMultipoleMoments() to get system multipole moments; based on TINKER subroutine moments()

TorsionTorsion grids reordered, if needed, so that first angle is the 'slow' index
Fixes for MonteCarloBarostat 

WCA force now written directly to cuda.force4 array

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M    AmoebaMultipoleForceImpl.cpp

Moved AMOEBA include files to plugins/amoeba/openmmapi/include/openmm to be consistent w/ outlay other plugins, ...

Added diagnostics for handling reorder of atoms

Added support for missing axis types (Cuda only)
Removed rotationMatrix

Removal SASA code
Versioning introduced in AmoebaTinkerParameterFile
Decomposition of PME forces included in prm files 

Added checks for nonbonded methods
Removed unused functionality from GK force
Moved non-accessor methods from Force classes to ForceImpl classes

An exception is now thrown if the multipole axis type is not Bisector or Z-then-X
Redid velocity initialization in test code

Refactored ForceImpl, lots of KernelImpl subclasses, and other related classes to avoid redundant calculations when requesting a State with both forces and energies