Sign on torques was reversed for z-then-x

plugins/amoeba/platforms/reference/src/AmoebaReferenceKernels.cpp

@@ -531,7 +531,7 @@ double ReferenceCalcAmoebaMultipoleForceKernel::execute(ContextImpl& context, bo
     amoebaReferenceMultipoleForce.setMutualInducedDipoleTargetEpsilon( mutualInducedTargetEpsilon );
     amoebaReferenceMultipoleForce.setMaximumMutualInducedDipoleIterations( mutualInducedMaxIterations );
 
-    RealOpenMM energy      = amoebaReferenceMultipoleForce.calculateForceAndEnergy( numMultipoles, posData, 
+    RealOpenMM energy      = amoebaReferenceMultipoleForce.calculateForceAndEnergy( posData, 
                                                                                     charges, dipoles, quadrupoles, tholes,
                                                                                     dampingFactors, polarity, axisTypes, 
                                                                                     multipoleAtomZs, multipoleAtomXs, multipoleAtomYs,

plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.h

@@ -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>& dipoles,
                                         const std::vector<RealOpenMM>& quadrupoles,
@@ -270,14 +270,14 @@ private:
     
     void initialize( void );
 
-    void loadParticleData( std::vector<OpenMM::RealVec>& particlePositions, 
-                                                      const std::vector<RealOpenMM>& charges,
-                                                      const std::vector<RealOpenMM>& dipoles,
-                                                      const std::vector<RealOpenMM>& quadrupoles,
-                                                      const std::vector<RealOpenMM>& tholes,
-                                                      const std::vector<RealOpenMM>& dampingFactors,
-                                                      const std::vector<RealOpenMM>& polarity,
-                                                      std::vector<MultipoleParticleData>& particleData ) const;
+    void loadParticleData( const std::vector<OpenMM::RealVec>& particlePositions, 
+                           const std::vector<RealOpenMM>& charges,
+                           const std::vector<RealOpenMM>& dipoles,
+                           const std::vector<RealOpenMM>& quadrupoles,
+                           const std::vector<RealOpenMM>& tholes,
+                           const std::vector<RealOpenMM>& dampingFactors,
+                           const std::vector<RealOpenMM>& polarity,
+                           std::vector<MultipoleParticleData>& particleData ) const;
 
     /**---------------------------------------------------------------------------------------
     
@@ -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>& dipoles,
                                                 const std::vector<RealOpenMM>& quadrupoles,