Skip to content

GitLab

Commit a82b4e4a authored by Mark Friedrichs's avatar Mark Friedrichs
Browse files

Sign on torques was reversed for z-then-x

parent 475f52cb
Expand all Hide whitespace changes
Inline Side-by-side
Showing with 103 additions and 79 deletions
plugins/amoeba/platforms/reference/src/AmoebaReferenceKernels.cpp
View file @ a82b4e4a
...@@ -531,7 +531,7 @@ double ReferenceCalcAmoebaMultipoleForceKernel::execute(ContextImpl& context, bo ...@@ -531,7 +531,7 @@ double ReferenceCalcAmoebaMultipoleForceKernel::execute(ContextImpl& context, bo
amoebaReferenceMultipoleForce.setMutualInducedDipoleTargetEpsilon( mutualInducedTargetEpsilon ); amoebaReferenceMultipoleForce.setMutualInducedDipoleTargetEpsilon( mutualInducedTargetEpsilon );
amoebaReferenceMultipoleForce.setMaximumMutualInducedDipoleIterations( mutualInducedMaxIterations ); amoebaReferenceMultipoleForce.setMaximumMutualInducedDipoleIterations( mutualInducedMaxIterations );
RealOpenMM energy = amoebaReferenceMultipoleForce.calculateForceAndEnergy( numMultipoles, posData, RealOpenMM energy = amoebaReferenceMultipoleForce.calculateForceAndEnergy( posData,
charges, dipoles, quadrupoles, tholes, charges, dipoles, quadrupoles, tholes,
dampingFactors, polarity, axisTypes, dampingFactors, polarity, axisTypes,
multipoleAtomZs, multipoleAtomXs, multipoleAtomYs, multipoleAtomZs, multipoleAtomXs, multipoleAtomYs,
......
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.h
View file @ a82b4e4a
...@@ -203,7 +203,7 @@ public: ...@@ -203,7 +203,7 @@ public:
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
RealOpenMM calculateForceAndEnergy( int numParticles, std::vector<OpenMM::RealVec>& particlePositions, RealOpenMM calculateForceAndEnergy( const std::vector<OpenMM::RealVec>& particlePositions,
const std::vector<RealOpenMM>& charges, const std::vector<RealOpenMM>& charges,
const std::vector<RealOpenMM>& dipoles, const std::vector<RealOpenMM>& dipoles,
const std::vector<RealOpenMM>& quadrupoles, const std::vector<RealOpenMM>& quadrupoles,
...@@ -270,14 +270,14 @@ private: ...@@ -270,14 +270,14 @@ private:
void initialize( void ); void initialize( void );
void loadParticleData( std::vector<OpenMM::RealVec>& particlePositions, void loadParticleData( const std::vector<OpenMM::RealVec>& particlePositions,
const std::vector<RealOpenMM>& charges, const std::vector<RealOpenMM>& charges,
const std::vector<RealOpenMM>& dipoles, const std::vector<RealOpenMM>& dipoles,
const std::vector<RealOpenMM>& quadrupoles, const std::vector<RealOpenMM>& quadrupoles,
const std::vector<RealOpenMM>& tholes, const std::vector<RealOpenMM>& tholes,
const std::vector<RealOpenMM>& dampingFactors, const std::vector<RealOpenMM>& dampingFactors,
const std::vector<RealOpenMM>& polarity, const std::vector<RealOpenMM>& polarity,
std::vector<MultipoleParticleData>& particleData ) const; std::vector<MultipoleParticleData>& particleData ) const;
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -515,7 +515,7 @@ private: ...@@ -515,7 +515,7 @@ private:
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
RealOpenMM calculateNoCutoffForceAndEnergy( unsigned int numParticles, std::vector<OpenMM::RealVec>& particlePositions, RealOpenMM calculateNoCutoffForceAndEnergy( const std::vector<OpenMM::RealVec>& particlePositions,
const std::vector<RealOpenMM>& charges, const std::vector<RealOpenMM>& charges,
const std::vector<RealOpenMM>& dipoles, const std::vector<RealOpenMM>& dipoles,
const std::vector<RealOpenMM>& quadrupoles, const std::vector<RealOpenMM>& quadrupoles,
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment