Reference implementation of periodic boundary conditions for bonded forces

platforms/cpu/include/CpuKernels.h

@@ -98,7 +98,7 @@ private:
 class CpuCalcHarmonicAngleForceKernel : public CalcHarmonicAngleForceKernel {
 public:
     CpuCalcHarmonicAngleForceKernel(std::string name, const Platform& platform, CpuPlatform::PlatformData& data) :
-            CalcHarmonicAngleForceKernel(name, platform), data(data), angleIndexArray(NULL), angleParamArray(NULL) {
+            CalcHarmonicAngleForceKernel(name, platform), data(data), angleIndexArray(NULL), angleParamArray(NULL), usePeriodic(false) {
     }
     ~CpuCalcHarmonicAngleForceKernel();
     /**
@@ -130,6 +130,7 @@ private:
     int **angleIndexArray;
     RealOpenMM **angleParamArray;
     CpuBondForce bondForce;
+    bool usePeriodic;
 };
 
 /**
@@ -138,7 +139,7 @@ private:
 class CpuCalcPeriodicTorsionForceKernel : public CalcPeriodicTorsionForceKernel {
 public:
     CpuCalcPeriodicTorsionForceKernel(std::string name, const Platform& platform, CpuPlatform::PlatformData& data) :
-            CalcPeriodicTorsionForceKernel(name, platform), data(data), torsionIndexArray(NULL), torsionParamArray(NULL) {
+            CalcPeriodicTorsionForceKernel(name, platform), data(data), torsionIndexArray(NULL), torsionParamArray(NULL), usePeriodic(false) {
     }
     ~CpuCalcPeriodicTorsionForceKernel();
     /**
@@ -170,6 +171,7 @@ private:
     int **torsionIndexArray;
     RealOpenMM **torsionParamArray;
     CpuBondForce bondForce;
+    bool usePeriodic;
 };
 
 /**
@@ -178,7 +180,7 @@ private:
 class CpuCalcRBTorsionForceKernel : public CalcRBTorsionForceKernel {
 public:
     CpuCalcRBTorsionForceKernel(std::string name, const Platform& platform, CpuPlatform::PlatformData& data) :
-            CalcRBTorsionForceKernel(name, platform), data(data), torsionIndexArray(NULL), torsionParamArray(NULL) {
+            CalcRBTorsionForceKernel(name, platform), data(data), torsionIndexArray(NULL), torsionParamArray(NULL), usePeriodic(false) {
     }
     ~CpuCalcRBTorsionForceKernel();
     /**
@@ -210,6 +212,7 @@ private:
     int **torsionIndexArray;
     RealOpenMM **torsionParamArray;
     CpuBondForce bondForce;
+    bool usePeriodic;
 };
 
 /**

platforms/cpu/src/CpuKernels.cpp

@@ -283,6 +283,7 @@ void CpuCalcHarmonicAngleForceKernel::initialize(const System& system, const Har
         angleParamArray[i][1] = (RealOpenMM) k;
     }
     bondForce.initialize(system.getNumParticles(), numAngles, 3, angleIndexArray, data.threads);
+    usePeriodic = force.usesPeriodicBoundaryConditions();
 }
 
 double CpuCalcHarmonicAngleForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
@@ -290,6 +291,8 @@ double CpuCalcHarmonicAngleForceKernel::execute(ContextImpl& context, bool inclu
     vector<RealVec>& forceData = extractForces(context);
     RealOpenMM energy = 0;
     ReferenceAngleBondIxn angleBond;
+    if (usePeriodic)
+        angleBond.setPeriodic(extractBoxVectors(context));
     bondForce.calculateForce(posData, angleParamArray, forceData, includeEnergy ? &energy : NULL, angleBond);
     return energy;
 }
@@ -343,6 +346,7 @@ void CpuCalcPeriodicTorsionForceKernel::initialize(const System& system, const P
         torsionParamArray[i][2] = (RealOpenMM) periodicity;
     }
     bondForce.initialize(system.getNumParticles(), numTorsions, 4, torsionIndexArray, data.threads);
+    usePeriodic = force.usesPeriodicBoundaryConditions();
 }
 
 double CpuCalcPeriodicTorsionForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
@@ -350,6 +354,8 @@ double CpuCalcPeriodicTorsionForceKernel::execute(ContextImpl& context, bool inc
     vector<RealVec>& forceData = extractForces(context);
     RealOpenMM energy = 0;
     ReferenceProperDihedralBond periodicTorsionBond;
+    if (usePeriodic)
+        periodicTorsionBond.setPeriodic(extractBoxVectors(context));
     bondForce.calculateForce(posData, torsionParamArray, forceData, includeEnergy ? &energy : NULL, periodicTorsionBond);
     return energy;
 }
@@ -407,6 +413,7 @@ void CpuCalcRBTorsionForceKernel::initialize(const System& system, const RBTorsi
         torsionParamArray[i][5] = (RealOpenMM) c5;
     }
     bondForce.initialize(system.getNumParticles(), numTorsions, 4, torsionIndexArray, data.threads);
+    usePeriodic = force.usesPeriodicBoundaryConditions();
 }
 
 double CpuCalcRBTorsionForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
@@ -414,6 +421,8 @@ double CpuCalcRBTorsionForceKernel::execute(ContextImpl& context, bool includeFo
     vector<RealVec>& forceData = extractForces(context);
     RealOpenMM energy = 0;
     ReferenceRbDihedralBond rbTorsionBond;
+    if (usePeriodic)
+        rbTorsionBond.setPeriodic(extractBoxVectors(context));
     bondForce.calculateForce(posData, torsionParamArray, forceData, includeEnergy ? &energy : NULL, rbTorsionBond);
     return energy;
 }

platforms/reference/include/ReferenceAngleBondIxn.h

@@ -33,6 +33,9 @@ class OPENMM_EXPORT ReferenceAngleBondIxn : public ReferenceBondIxn {
 
    private:
 
+        bool usePeriodic;
+        RealVec boxVectors[3];
+
    public:
 
       /**---------------------------------------------------------------------------------------
@@ -51,6 +54,16 @@ class OPENMM_EXPORT ReferenceAngleBondIxn : public ReferenceBondIxn {
 
        ~ReferenceAngleBondIxn();
 
+       /**---------------------------------------------------------------------------------------
+      
+         Set the force to use periodic boundary conditions.
+      
+         @param vectors    the vectors defining the periodic box
+      
+         --------------------------------------------------------------------------------------- */
+      
+      void setPeriodic(OpenMM::RealVec* vectors);
+
       /**---------------------------------------------------------------------------------------
 
          Get dEdR and energy term for angle bond

platforms/reference/include/ReferenceCMAPTorsionIxn.h

@@ -38,6 +38,8 @@ private:
     std::vector<std::vector<std::vector<RealOpenMM> > > coeff;
     std::vector<int> torsionMaps;
     std::vector<std::vector<int> > torsionIndices;
+    bool usePeriodic;
+    RealVec boxVectors[3];
 
     /**---------------------------------------------------------------------------------------
 
@@ -65,6 +67,16 @@ public:
                             const std::vector<int>& torsionMaps,
                             const std::vector<std::vector<int> >& torsionIndices);
 
+       /**---------------------------------------------------------------------------------------
+      
+         Set the force to use periodic boundary conditions.
+      
+         @param vectors    the vectors defining the periodic box
+      
+         --------------------------------------------------------------------------------------- */
+      
+       void setPeriodic(OpenMM::RealVec* vectors);
+
     /**---------------------------------------------------------------------------------------
 
        Calculate torsion interaction

platforms/reference/include/ReferenceCustomAngleIxn.h

-/* Portions copyright (c) 2010-2013 Stanford University and Simbios.
+/* Portions copyright (c) 2010-2016 Stanford University and Simbios.
  * Contributors: Peter Eastman
  *
  * Permission is hereby granted, free of charge, to any person obtaining
@@ -39,6 +39,8 @@ class ReferenceCustomAngleIxn : public ReferenceBondIxn {
       double* energyTheta;
       double* forceTheta;
       int numParameters;
+      bool usePeriodic;
+      RealVec boxVectors[3];
 
    public:
 
@@ -59,6 +61,16 @@ class ReferenceCustomAngleIxn : public ReferenceBondIxn {
 
        ~ReferenceCustomAngleIxn();
 
+       /**---------------------------------------------------------------------------------------
+      
+         Set the force to use periodic boundary conditions.
+      
+         @param vectors    the vectors defining the periodic box
+      
+         --------------------------------------------------------------------------------------- */
+      
+      void setPeriodic(OpenMM::RealVec* vectors);
+
       /**---------------------------------------------------------------------------------------
 
          Calculate Custom Angle Ixn

platforms/reference/include/ReferenceCustomBondIxn.h

 
-/* Portions copyright (c) 2009-2013 Stanford University and Simbios.
+/* Portions copyright (c) 2009-2016 Stanford University and Simbios.
  * Contributors: Peter Eastman
  *
  * Permission is hereby granted, free of charge, to any person obtaining
@@ -40,6 +40,8 @@ class ReferenceCustomBondIxn : public ReferenceBondIxn {
       double* energyR;
       double* forceR;
       int numParameters;
+      bool usePeriodic;
+      RealVec boxVectors[3];
 
    public:
 
@@ -60,6 +62,16 @@ class ReferenceCustomBondIxn : public ReferenceBondIxn {
 
        ~ReferenceCustomBondIxn();
 
+       /**---------------------------------------------------------------------------------------
+      
+         Set the force to use periodic boundary conditions.
+      
+         @param vectors    the vectors defining the periodic box
+      
+         --------------------------------------------------------------------------------------- */
+      
+      void setPeriodic(OpenMM::RealVec* vectors);
+
       /**---------------------------------------------------------------------------------------
 
          Calculate Custom Bond Ixn

platforms/reference/include/ReferenceCustomCentroidBondIxn.h

 
-/* Portions copyright (c) 2009-2015 Stanford University and Simbios.
+/* Portions copyright (c) 2009-2016 Stanford University and Simbios.
  * Contributors: Peter Eastman
  *
  * Permission is hereby granted, free of charge, to any person obtaining
@@ -50,6 +50,8 @@ class ReferenceCustomCentroidBondIxn : public ReferenceBondIxn {
       std::vector<DistanceTermInfo> distanceTerms;
       std::vector<AngleTermInfo> angleTerms;
       std::vector<DihedralTermInfo> dihedralTerms;
+      bool usePeriodic;
+      RealVec boxVectors[3];
 
 
       /**---------------------------------------------------------------------------------------
@@ -94,6 +96,16 @@ class ReferenceCustomCentroidBondIxn : public ReferenceBondIxn {
 
        ~ReferenceCustomCentroidBondIxn();
 
+       /**---------------------------------------------------------------------------------------
+      
+         Set the force to use periodic boundary conditions.
+      
+         @param vectors    the vectors defining the periodic box
+      
+         --------------------------------------------------------------------------------------- */
+      
+       void setPeriodic(OpenMM::RealVec* vectors);
+
       /**---------------------------------------------------------------------------------------
 
          Get the list of groups in each bond.

platforms/reference/include/ReferenceCustomCompoundBondIxn.h

 
-/* Portions copyright (c) 2009-2012 Stanford University and Simbios.
+/* Portions copyright (c) 2009-2016 Stanford University and Simbios.
  * Contributors: Peter Eastman
  *
  * Permission is hereby granted, free of charge, to any person obtaining
@@ -48,6 +48,8 @@ class ReferenceCustomCompoundBondIxn : public ReferenceBondIxn {
       std::vector<DistanceTermInfo> distanceTerms;
       std::vector<AngleTermInfo> angleTerms;
       std::vector<DihedralTermInfo> dihedralTerms;
+      bool usePeriodic;
+      RealVec boxVectors[3];
 
 
       /**---------------------------------------------------------------------------------------
@@ -91,6 +93,16 @@ class ReferenceCustomCompoundBondIxn : public ReferenceBondIxn {
 
        ~ReferenceCustomCompoundBondIxn();
 
+       /**---------------------------------------------------------------------------------------
+      
+         Set the force to use periodic boundary conditions.
+      
+         @param vectors    the vectors defining the periodic box
+      
+         --------------------------------------------------------------------------------------- */
+      
+       void setPeriodic(OpenMM::RealVec* vectors);
+
       /**---------------------------------------------------------------------------------------
 
          Get the list atoms in each bond.

platforms/reference/include/ReferenceCustomTorsionIxn.h

-/* Portions copyright (c) 2010-2013 Stanford University and Simbios.
+/* Portions copyright (c) 2010-2016 Stanford University and Simbios.
  * Contributors: Peter Eastman
  *
  * Permission is hereby granted, free of charge, to any person obtaining
@@ -39,6 +39,8 @@ class ReferenceCustomTorsionIxn : public ReferenceBondIxn {
       double* energyTheta;
       double* forceTheta;
       int numParameters;
+      bool usePeriodic;
+      RealVec boxVectors[3];
 
    public:
 
@@ -59,6 +61,16 @@ class ReferenceCustomTorsionIxn : public ReferenceBondIxn {
 
        ~ReferenceCustomTorsionIxn();
 
+       /**---------------------------------------------------------------------------------------
+      
+         Set the force to use periodic boundary conditions.
+      
+         @param vectors    the vectors defining the periodic box
+      
+         --------------------------------------------------------------------------------------- */
+      
+       void setPeriodic(OpenMM::RealVec* vectors);
+
       /**---------------------------------------------------------------------------------------
 
          Calculate Custom Torsion Ixn

platforms/reference/include/ReferenceHarmonicBondIxn.h

 
-/* Portions copyright (c) 2006 Stanford University and Simbios.
+/* Portions copyright (c) 2006-2016 Stanford University and Simbios.
  * Contributors: Pande Group
  *
  * Permission is hereby granted, free of charge, to any person obtaining
@@ -33,6 +33,9 @@ class ReferenceHarmonicBondIxn : public ReferenceBondIxn {
 
    private:
        
+        bool usePeriodic;
+        RealVec boxVectors[3];
+
    public:
 
       /**---------------------------------------------------------------------------------------
@@ -51,6 +54,16 @@ class ReferenceHarmonicBondIxn : public ReferenceBondIxn {
 
        ~ReferenceHarmonicBondIxn();
 
+       /**---------------------------------------------------------------------------------------
+      
+         Set the force to use periodic boundary conditions.
+      
+         @param vectors    the vectors defining the periodic box
+      
+         --------------------------------------------------------------------------------------- */
+      
+      void setPeriodic(OpenMM::RealVec* vectors);
+
       /**---------------------------------------------------------------------------------------
       
          Calculate Harmonic Bond Ixn

platforms/reference/include/ReferenceKernels.h

@@ -9,7 +9,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2008-2015 Stanford University and the Authors.      *
+ * Portions copyright (c) 2008-2016 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -280,6 +280,7 @@ private:
     int numBonds;
     int **bondIndexArray;
     RealOpenMM **bondParamArray;
+    bool usePeriodic;
 };
 
 /**
@@ -319,6 +320,7 @@ private:
     RealOpenMM **bondParamArray;
     Lepton::CompiledExpression energyExpression, forceExpression;
     std::vector<std::string> parameterNames, globalParameterNames;
+    bool usePeriodic;
 };
 
 /**
@@ -356,6 +358,7 @@ private:
     int numAngles;
     int **angleIndexArray;
     RealOpenMM **angleParamArray;
+    bool usePeriodic;
 };
 
 /**
@@ -395,6 +398,7 @@ private:
     RealOpenMM **angleParamArray;
     Lepton::CompiledExpression energyExpression, forceExpression;
     std::vector<std::string> parameterNames, globalParameterNames;
+    bool usePeriodic;
 };
 
 /**
@@ -432,6 +436,7 @@ private:
     int numTorsions;
     int **torsionIndexArray;
     RealOpenMM **torsionParamArray;
+    bool usePeriodic;
 };
 
 /**
@@ -469,6 +474,7 @@ private:
     int numTorsions;
     int **torsionIndexArray;
     RealOpenMM **torsionParamArray;
+    bool usePeriodic;
 };
 
 /**
@@ -505,6 +511,7 @@ private:
     std::vector<std::vector<std::vector<RealOpenMM> > > coeff;
     std::vector<int> torsionMaps;
     std::vector<std::vector<int> > torsionIndices;
+    bool usePeriodic;
 };
 
 /**
@@ -544,6 +551,7 @@ private:
     RealOpenMM **torsionParamArray;
     Lepton::CompiledExpression energyExpression, forceExpression;
     std::vector<std::string> parameterNames, globalParameterNames;
+    bool usePeriodic;
 };
 
 /**
@@ -860,6 +868,7 @@ private:
     RealOpenMM **bondParamArray;
     ReferenceCustomCentroidBondIxn* ixn;
     std::vector<std::string> globalParameterNames;
+    bool usePeriodic;
 };
 
 /**
@@ -898,6 +907,7 @@ private:
     RealOpenMM **bondParamArray;
     ReferenceCustomCompoundBondIxn* ixn;
     std::vector<std::string> globalParameterNames;
+    bool usePeriodic;
 };
 
 /**

platforms/reference/include/ReferenceProperDihedralBond.h

 
-/* Portions copyright (c) 2006 Stanford University and Simbios.
+/* Portions copyright (c) 2006-2016 Stanford University and Simbios.
  * Contributors: Pande Group
  *
  * Permission is hereby granted, free of charge, to any person obtaining
@@ -33,6 +33,9 @@ class OPENMM_EXPORT ReferenceProperDihedralBond : public ReferenceBondIxn {
 
    private:
 
+        bool usePeriodic;
+        RealVec boxVectors[3];
+       
    public:
 
       /**---------------------------------------------------------------------------------------
@@ -51,6 +54,16 @@ class OPENMM_EXPORT ReferenceProperDihedralBond : public ReferenceBondIxn {
 
        ~ReferenceProperDihedralBond();
 
+       /**---------------------------------------------------------------------------------------
+      
+         Set the force to use periodic boundary conditions.
+      
+         @param vectors    the vectors defining the periodic box
+      
+         --------------------------------------------------------------------------------------- */
+      
+       void setPeriodic(OpenMM::RealVec* vectors);
+
       /**---------------------------------------------------------------------------------------
       
         Calculate proper dihedral bond ixn

platforms/reference/include/ReferenceRbDihedralBond.h

 
-/* Portions copyright (c) 2006 Stanford University and Simbios.
+/* Portions copyright (c) 2006-2016 Stanford University and Simbios.
  * Contributors: Pande Group
  *
  * Permission is hereby granted, free of charge, to any person obtaining
@@ -33,6 +33,9 @@ class OPENMM_EXPORT ReferenceRbDihedralBond : public ReferenceBondIxn {
 
    private:
 
+        bool usePeriodic;
+        RealVec boxVectors[3];
+       
    public:
 
       /**---------------------------------------------------------------------------------------
@@ -51,6 +54,16 @@ class OPENMM_EXPORT ReferenceRbDihedralBond : public ReferenceBondIxn {
 
        ~ReferenceRbDihedralBond();
 
+       /**---------------------------------------------------------------------------------------
+      
+         Set the force to use periodic boundary conditions.
+      
+         @param vectors    the vectors defining the periodic box
+      
+         --------------------------------------------------------------------------------------- */
+      
+       void setPeriodic(OpenMM::RealVec* vectors);
+
       /**---------------------------------------------------------------------------------------
       
          Calculate Ryckaert-Bellemans bond ixn

platforms/reference/src/ReferenceKernels.cpp

@@ -370,6 +370,7 @@ void ReferenceCalcHarmonicBondForceKernel::initialize(const System& system, cons
         bondParamArray[i][0] = (RealOpenMM) length;
         bondParamArray[i][1] = (RealOpenMM) k;
     }
+    usePeriodic = force.usesPeriodicBoundaryConditions();
 }
 
 double ReferenceCalcHarmonicBondForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
@@ -378,6 +379,8 @@ double ReferenceCalcHarmonicBondForceKernel::execute(ContextImpl& context, bool
     RealOpenMM energy = 0;
     ReferenceBondForce refBondForce;
     ReferenceHarmonicBondIxn harmonicBond;
+    if (usePeriodic)
+        harmonicBond.setPeriodic(extractBoxVectors(context));
     refBondForce.calculateForce(numBonds, bondIndexArray, posData, bondParamArray, forceData, includeEnergy ? &energy : NULL, harmonicBond);
     return energy;
 }
@@ -409,6 +412,7 @@ ReferenceCalcCustomBondForceKernel::~ReferenceCalcCustomBondForceKernel() {
 void ReferenceCalcCustomBondForceKernel::initialize(const System& system, const CustomBondForce& force) {
     numBonds = force.getNumBonds();
     int numParameters = force.getNumPerBondParameters();
+    usePeriodic = force.usesPeriodicBoundaryConditions();
 
     // Build the arrays.
 
@@ -448,8 +452,10 @@ double ReferenceCalcCustomBondForceKernel::execute(ContextImpl& context, bool in
     for (int i = 0; i < (int) globalParameterNames.size(); i++)
         globalParameters[globalParameterNames[i]] = context.getParameter(globalParameterNames[i]);
     ReferenceBondForce refBondForce;
-    ReferenceCustomBondIxn harmonicBond(energyExpression, forceExpression, parameterNames, globalParameters);
-    refBondForce.calculateForce(numBonds, bondIndexArray, posData, bondParamArray, forceData, includeEnergy ? &energy : NULL, harmonicBond);
+    ReferenceCustomBondIxn bond(energyExpression, forceExpression, parameterNames, globalParameters);
+    if (usePeriodic)
+        bond.setPeriodic(extractBoxVectors(context));
+    refBondForce.calculateForce(numBonds, bondIndexArray, posData, bondParamArray, forceData, includeEnergy ? &energy : NULL, bond);
     return energy;
 }
 
@@ -490,6 +496,7 @@ void ReferenceCalcHarmonicAngleForceKernel::initialize(const System& system, con
         angleParamArray[i][0] = (RealOpenMM) angle;
         angleParamArray[i][1] = (RealOpenMM) k;
     }
+    usePeriodic = force.usesPeriodicBoundaryConditions();
 }
 
 double ReferenceCalcHarmonicAngleForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
@@ -498,6 +505,8 @@ double ReferenceCalcHarmonicAngleForceKernel::execute(ContextImpl& context, bool
     RealOpenMM energy = 0;
     ReferenceBondForce refBondForce;
     ReferenceAngleBondIxn angleBond;
+    if (usePeriodic)
+        angleBond.setPeriodic(extractBoxVectors(context));
     refBondForce.calculateForce(numAngles, angleIndexArray, posData, angleParamArray, forceData, includeEnergy ? &energy : NULL, angleBond);
     return energy;
 }
@@ -527,6 +536,7 @@ ReferenceCalcCustomAngleForceKernel::~ReferenceCalcCustomAngleForceKernel() {
 void ReferenceCalcCustomAngleForceKernel::initialize(const System& system, const CustomAngleForce& force) {
     numAngles = force.getNumAngles();
     int numParameters = force.getNumPerAngleParameters();
+    usePeriodic = force.usesPeriodicBoundaryConditions();
 
     // Build the arrays.
 
@@ -568,6 +578,8 @@ double ReferenceCalcCustomAngleForceKernel::execute(ContextImpl& context, bool i
         globalParameters[globalParameterNames[i]] = context.getParameter(globalParameterNames[i]);
     ReferenceBondForce refBondForce;
     ReferenceCustomAngleIxn customAngle(energyExpression, forceExpression, parameterNames, globalParameters);
+    if (usePeriodic)
+        customAngle.setPeriodic(extractBoxVectors(context));
     refBondForce.calculateForce(numAngles, angleIndexArray, posData, angleParamArray, forceData, includeEnergy ? &energy : NULL, customAngle);
     return energy;
 }
@@ -611,6 +623,7 @@ void ReferenceCalcPeriodicTorsionForceKernel::initialize(const System& system, c
         torsionParamArray[i][1] = (RealOpenMM) phase;
         torsionParamArray[i][2] = (RealOpenMM) periodicity;
     }
+    usePeriodic = force.usesPeriodicBoundaryConditions();
 }
 
 double ReferenceCalcPeriodicTorsionForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
@@ -619,6 +632,8 @@ double ReferenceCalcPeriodicTorsionForceKernel::execute(ContextImpl& context, bo
     RealOpenMM energy = 0;
     ReferenceBondForce refBondForce;
     ReferenceProperDihedralBond periodicTorsionBond;
+    if (usePeriodic)
+        periodicTorsionBond.setPeriodic(extractBoxVectors(context));
     refBondForce.calculateForce(numTorsions, torsionIndexArray, posData, torsionParamArray, forceData, includeEnergy ? &energy : NULL, periodicTorsionBond);
     return energy;
 }
@@ -665,6 +680,7 @@ void ReferenceCalcRBTorsionForceKernel::initialize(const System& system, const R
         torsionParamArray[i][4] = (RealOpenMM) c4;
         torsionParamArray[i][5] = (RealOpenMM) c5;
     }
+    usePeriodic = force.usesPeriodicBoundaryConditions();
 }
 
 double ReferenceCalcRBTorsionForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
@@ -673,6 +689,8 @@ double ReferenceCalcRBTorsionForceKernel::execute(ContextImpl& context, bool inc
     RealOpenMM energy = 0;
     ReferenceBondForce refBondForce;
     ReferenceRbDihedralBond rbTorsionBond;
+    if (usePeriodic)
+        rbTorsionBond.setPeriodic(extractBoxVectors(context));
     refBondForce.calculateForce(numTorsions, torsionIndexArray, posData, torsionParamArray, forceData, includeEnergy ? &energy : NULL, rbTorsionBond);
     return energy;
 }
@@ -722,6 +740,7 @@ void ReferenceCalcCMAPTorsionForceKernel::initialize(const System& system, const
         force.getTorsionParameters(i, torsionMaps[i], torsionIndices[i][0], torsionIndices[i][1], torsionIndices[i][2],
             torsionIndices[i][3], torsionIndices[i][4], torsionIndices[i][5], torsionIndices[i][6], torsionIndices[i][7]);
     }
+    usePeriodic = force.usesPeriodicBoundaryConditions();
 }
 
 double ReferenceCalcCMAPTorsionForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
@@ -729,6 +748,8 @@ double ReferenceCalcCMAPTorsionForceKernel::execute(ContextImpl& context, bool i
     vector<RealVec>& forceData = extractForces(context);
     RealOpenMM totalEnergy = 0;
     ReferenceCMAPTorsionIxn torsion(coeff, torsionMaps, torsionIndices);
+    if (usePeriodic)
+        torsion.setPeriodic(extractBoxVectors(context));
     torsion.calculateIxn(posData, forceData, &totalEnergy);
     return totalEnergy;
 }
@@ -775,6 +796,7 @@ ReferenceCalcCustomTorsionForceKernel::~ReferenceCalcCustomTorsionForceKernel()
 void ReferenceCalcCustomTorsionForceKernel::initialize(const System& system, const CustomTorsionForce& force) {
     numTorsions = force.getNumTorsions();
     int numParameters = force.getNumPerTorsionParameters();
+    usePeriodic = force.usesPeriodicBoundaryConditions();
 
     // Build the arrays.
 
@@ -817,6 +839,8 @@ double ReferenceCalcCustomTorsionForceKernel::execute(ContextImpl& context, bool
         globalParameters[globalParameterNames[i]] = context.getParameter(globalParameterNames[i]);
     ReferenceBondForce refBondForce;
     ReferenceCustomTorsionIxn customTorsion(energyExpression, forceExpression, parameterNames, globalParameters);
+    if (usePeriodic)
+        customTorsion.setPeriodic(extractBoxVectors(context));
     refBondForce.calculateForce(numTorsions, torsionIndexArray, posData, torsionParamArray, forceData, includeEnergy ? &energy : NULL, customTorsion);
     return energy;
 }
@@ -1644,6 +1668,7 @@ ReferenceCalcCustomCentroidBondForceKernel::~ReferenceCalcCustomCentroidBondForc
 }
 
 void ReferenceCalcCustomCentroidBondForceKernel::initialize(const System& system, const CustomCentroidBondForce& force) {
+    usePeriodic = force.usesPeriodicBoundaryConditions();
 
     // Build the arrays.
 
@@ -1697,6 +1722,8 @@ double ReferenceCalcCustomCentroidBondForceKernel::execute(ContextImpl& context,
     map<string, double> globalParameters;
     for (int i = 0; i < (int) globalParameterNames.size(); i++)
         globalParameters[globalParameterNames[i]] = context.getParameter(globalParameterNames[i]);
+    if (usePeriodic)
+        ixn->setPeriodic(extractBoxVectors(context));
     ixn->calculatePairIxn(posData, bondParamArray, globalParameters, forceData, includeEnergy ? &energy : NULL);
     return energy;
 }
@@ -1728,6 +1755,7 @@ ReferenceCalcCustomCompoundBondForceKernel::~ReferenceCalcCustomCompoundBondForc
 }
 
 void ReferenceCalcCustomCompoundBondForceKernel::initialize(const System& system, const CustomCompoundBondForce& force) {
+    usePeriodic = force.usesPeriodicBoundaryConditions();
 
     // Build the arrays.
 
@@ -1774,6 +1802,8 @@ double ReferenceCalcCustomCompoundBondForceKernel::execute(ContextImpl& context,
     map<string, double> globalParameters;
     for (int i = 0; i < (int) globalParameterNames.size(); i++)
         globalParameters[globalParameterNames[i]] = context.getParameter(globalParameterNames[i]);
+    if (usePeriodic)
+        ixn->setPeriodic(extractBoxVectors(context));
     ixn->calculatePairIxn(posData, bondParamArray, globalParameters, forceData, includeEnergy ? &energy : NULL);
     return energy;
 }

platforms/reference/src/SimTKReference/ReferenceAngleBondIxn.cpp

@@ -38,7 +38,7 @@ using namespace OpenMM;
 
    --------------------------------------------------------------------------------------- */
 
-ReferenceAngleBondIxn::ReferenceAngleBondIxn() {
+ReferenceAngleBondIxn::ReferenceAngleBondIxn() : usePeriodic(false) {
 
    // ---------------------------------------------------------------------------------------
 
@@ -64,6 +64,13 @@ ReferenceAngleBondIxn::~ReferenceAngleBondIxn() {
 
 }
 
+void ReferenceAngleBondIxn::setPeriodic(OpenMM::RealVec* vectors) {
+    usePeriodic = true;
+    boxVectors[0] = vectors[0];
+    boxVectors[1] = vectors[1];
+    boxVectors[2] = vectors[2];
+}
+
 /**---------------------------------------------------------------------------------------
 
    Get dEdR and energy term for angle bond
@@ -145,8 +152,14 @@ void ReferenceAngleBondIxn::calculateBondIxn(int* atomIndices,
    int atomAIndex = atomIndices[0];
    int atomBIndex = atomIndices[1];
    int atomCIndex = atomIndices[2];
+   if (usePeriodic) {
+      ReferenceForce::getDeltaRPeriodic(atomCoordinates[atomAIndex], atomCoordinates[atomBIndex], boxVectors, deltaR[0]);  
+      ReferenceForce::getDeltaRPeriodic(atomCoordinates[atomCIndex], atomCoordinates[atomBIndex], boxVectors, deltaR[1]);  
+   }
+   else {
       ReferenceForce::getDeltaR(atomCoordinates[atomAIndex], atomCoordinates[atomBIndex], deltaR[0]);  
       ReferenceForce::getDeltaR(atomCoordinates[atomCIndex], atomCoordinates[atomBIndex], deltaR[1]);  
+   }
 
    RealOpenMM pVector[threeI];
    SimTKOpenMMUtilities::crossProductVector3(deltaR[0], deltaR[1], pVector);

platforms/reference/src/SimTKReference/ReferenceCMAPTorsionIxn.cpp

 
-/* Portions copyright (c) 2010 Stanford University and Simbios.
+/* Portions copyright (c) 2010-2016 Stanford University and Simbios.
  * Contributors: Peter Eastman
  *
  * Permission is hereby granted, free of charge, to any person obtaining
@@ -36,7 +36,14 @@ using namespace OpenMM;
 
 ReferenceCMAPTorsionIxn::ReferenceCMAPTorsionIxn(const vector<vector<vector<RealOpenMM> > >& coeff,
         const vector<int>& torsionMaps, const vector<vector<int> >& torsionIndices) :
-        coeff(coeff), torsionMaps(torsionMaps), torsionIndices(torsionIndices) {
+        coeff(coeff), torsionMaps(torsionMaps), torsionIndices(torsionIndices), usePeriodic(false) {
+}
+
+void ReferenceCMAPTorsionIxn::setPeriodic(OpenMM::RealVec* vectors) {
+    usePeriodic = true;
+    boxVectors[0] = vectors[0];
+    boxVectors[1] = vectors[1];
+    boxVectors[2] = vectors[2];
 }
 
 /**---------------------------------------------------------------------------------------
@@ -83,13 +90,23 @@ void ReferenceCMAPTorsionIxn::calculateOneIxn(int index, vector<RealVec>& atomCo
     // Compute deltas between the various atoms involved.
 
     RealOpenMM deltaA[3][ReferenceForce::LastDeltaRIndex];
+    RealOpenMM deltaB[3][ReferenceForce::LastDeltaRIndex];
+    if (usePeriodic) {
+        ReferenceForce::getDeltaRPeriodic(atomCoordinates[a2], atomCoordinates[a1], boxVectors, deltaA[0]);
+        ReferenceForce::getDeltaRPeriodic(atomCoordinates[a2], atomCoordinates[a3], boxVectors, deltaA[1]);
+        ReferenceForce::getDeltaRPeriodic(atomCoordinates[a4], atomCoordinates[a3], boxVectors, deltaA[2]);
+        ReferenceForce::getDeltaRPeriodic(atomCoordinates[b2], atomCoordinates[b1], boxVectors, deltaB[0]);
+        ReferenceForce::getDeltaRPeriodic(atomCoordinates[b2], atomCoordinates[b3], boxVectors, deltaB[1]);
+        ReferenceForce::getDeltaRPeriodic(atomCoordinates[b4], atomCoordinates[b3], boxVectors, deltaB[2]);
+    }
+    else {
         ReferenceForce::getDeltaR(atomCoordinates[a2], atomCoordinates[a1], deltaA[0]);
         ReferenceForce::getDeltaR(atomCoordinates[a2], atomCoordinates[a3], deltaA[1]);
         ReferenceForce::getDeltaR(atomCoordinates[a4], atomCoordinates[a3], deltaA[2]);
-    RealOpenMM deltaB[3][ReferenceForce::LastDeltaRIndex];
         ReferenceForce::getDeltaR(atomCoordinates[b2], atomCoordinates[b1], deltaB[0]);
         ReferenceForce::getDeltaR(atomCoordinates[b2], atomCoordinates[b3], deltaB[1]);
         ReferenceForce::getDeltaR(atomCoordinates[b4], atomCoordinates[b3], deltaB[2]);
+    }
 
     // Visual Studio complains if crossProduct declared as 'crossProduct[2][3]'
 

platforms/reference/src/SimTKReference/ReferenceCustomAngleIxn.cpp

-/* Portions copyright (c) 2010-2013 Stanford University and Simbios.
+/* Portions copyright (c) 2010-2016 Stanford University and Simbios.
  * Contributors: Peter Eastman
  *
  * Permission is hereby granted, free of charge, to any person obtaining
@@ -39,7 +39,7 @@ using namespace std;
 
 ReferenceCustomAngleIxn::ReferenceCustomAngleIxn(const Lepton::CompiledExpression& energyExpression,
         const Lepton::CompiledExpression& forceExpression, const vector<string>& parameterNames, map<string, double> globalParameters) :
-        energyExpression(energyExpression), forceExpression(forceExpression) {
+        energyExpression(energyExpression), forceExpression(forceExpression), usePeriodic(false) {
     
     energyTheta = ReferenceForce::getVariablePointer(this->energyExpression, "theta");
     forceTheta = ReferenceForce::getVariablePointer(this->forceExpression, "theta");
@@ -61,13 +61,13 @@ ReferenceCustomAngleIxn::ReferenceCustomAngleIxn(const Lepton::CompiledExpressio
    --------------------------------------------------------------------------------------- */
 
 ReferenceCustomAngleIxn::~ReferenceCustomAngleIxn() {
+}
 
-   // ---------------------------------------------------------------------------------------
-
-   // static const char* methodName = "\nReferenceCustomAngleIxn::~ReferenceCustomAngleIxn";
-
-   // ---------------------------------------------------------------------------------------
-
+void ReferenceCustomAngleIxn::setPeriodic(OpenMM::RealVec* vectors) {
+    usePeriodic = true;
+    boxVectors[0] = vectors[0];
+    boxVectors[1] = vectors[1];
+    boxVectors[2] = vectors[2];
 }
 
 /**---------------------------------------------------------------------------------------
@@ -106,8 +106,14 @@ void ReferenceCustomAngleIxn::calculateBondIxn(int* atomIndices,
    int atomAIndex = atomIndices[0];
    int atomBIndex = atomIndices[1];
    int atomCIndex = atomIndices[2];
+   if (usePeriodic) {
+      ReferenceForce::getDeltaRPeriodic(atomCoordinates[atomAIndex], atomCoordinates[atomBIndex], boxVectors, deltaR[0]);
+      ReferenceForce::getDeltaRPeriodic(atomCoordinates[atomCIndex], atomCoordinates[atomBIndex], boxVectors, deltaR[1]);
+   }
+   else {
       ReferenceForce::getDeltaR(atomCoordinates[atomAIndex], atomCoordinates[atomBIndex], deltaR[0]);
       ReferenceForce::getDeltaR(atomCoordinates[atomCIndex], atomCoordinates[atomBIndex], deltaR[1]);
+   }
    RealOpenMM pVector[3];
    SimTKOpenMMUtilities::crossProductVector3(deltaR[0], deltaR[1], pVector);
    RealOpenMM rp = SQRT(DOT3(pVector, pVector));

platforms/reference/src/SimTKReference/ReferenceCustomBondIxn.cpp

 
-/* Portions copyright (c) 2009-2013 Stanford University and Simbios.
+/* Portions copyright (c) 2009-2016 Stanford University and Simbios.
  * Contributors: Peter Eastman
  *
  * Permission is hereby granted, free of charge, to any person obtaining
@@ -40,7 +40,7 @@ using namespace OpenMM;
 
 ReferenceCustomBondIxn::ReferenceCustomBondIxn(const Lepton::CompiledExpression& energyExpression,
         const Lepton::CompiledExpression& forceExpression, const vector<string>& parameterNames, map<string, double> globalParameters) :
-        energyExpression(energyExpression), forceExpression(forceExpression) {
+        energyExpression(energyExpression), forceExpression(forceExpression), usePeriodic(false) {
     energyR = ReferenceForce::getVariablePointer(this->energyExpression, "r");
     forceR = ReferenceForce::getVariablePointer(this->forceExpression, "r");
     numParameters = parameterNames.size();
@@ -61,13 +61,13 @@ ReferenceCustomBondIxn::ReferenceCustomBondIxn(const Lepton::CompiledExpression&
    --------------------------------------------------------------------------------------- */
 
 ReferenceCustomBondIxn::~ReferenceCustomBondIxn() {
+}
 
-   // ---------------------------------------------------------------------------------------
-
-   // static const char* methodName = "\nReferenceCustomBondIxn::~ReferenceCustomBondIxn";
-
-   // ---------------------------------------------------------------------------------------
-
+void ReferenceCustomBondIxn::setPeriodic(OpenMM::RealVec* vectors) {
+    usePeriodic = true;
+    boxVectors[0] = vectors[0];
+    boxVectors[1] = vectors[1];
+    boxVectors[2] = vectors[2];
 }
 
 /**---------------------------------------------------------------------------------------
@@ -108,6 +108,9 @@ void ReferenceCustomBondIxn::calculateBondIxn(int* atomIndices,
 
    int atomAIndex = atomIndices[0];
    int atomBIndex = atomIndices[1];
+   if (usePeriodic)
+       ReferenceForce::getDeltaRPeriodic(atomCoordinates[atomAIndex], atomCoordinates[atomBIndex], boxVectors, deltaR);
+   else
        ReferenceForce::getDeltaR(atomCoordinates[atomAIndex], atomCoordinates[atomBIndex], deltaR);
    
    ReferenceForce::setVariable(energyR, deltaR[ReferenceForce::RIndex]);

platforms/reference/src/SimTKReference/ReferenceCustomCentroidBondIxn.cpp

 
-/* Portions copyright (c) 2009-2015 Stanford University and Simbios.
+/* Portions copyright (c) 2009-2016 Stanford University and Simbios.
  * Contributors: Peter Eastman
  *
  * Permission is hereby granted, free of charge, to any person obtaining
@@ -41,7 +41,7 @@ ReferenceCustomCentroidBondIxn::ReferenceCustomCentroidBondIxn(int numGroupsPerB
             const vector<vector<double> >& normalizedWeights, const vector<vector<int> >& bondGroups,
             const Lepton::ParsedExpression& energyExpression, const vector<string>& bondParameterNames,
             const map<string, vector<int> >& distances, const map<string, vector<int> >& angles, const map<string, vector<int> >& dihedrals) :
-            groupAtoms(groupAtoms), normalizedWeights(normalizedWeights), bondGroups(bondGroups), energyExpression(energyExpression.createProgram()), bondParamNames(bondParameterNames) {
+            groupAtoms(groupAtoms), normalizedWeights(normalizedWeights), bondGroups(bondGroups), energyExpression(energyExpression.createProgram()), bondParamNames(bondParameterNames), usePeriodic(false) {
     for (int i = 0; i < numGroupsPerBond; i++) {
         stringstream xname, yname, zname;
         xname << 'x' << (i+1);
@@ -62,6 +62,13 @@ ReferenceCustomCentroidBondIxn::ReferenceCustomCentroidBondIxn(int numGroupsPerB
 ReferenceCustomCentroidBondIxn::~ReferenceCustomCentroidBondIxn() {
 }
 
+void ReferenceCustomCentroidBondIxn::setPeriodic(OpenMM::RealVec* vectors) {
+    usePeriodic = true;
+    boxVectors[0] = vectors[0];
+    boxVectors[1] = vectors[1];
+    boxVectors[2] = vectors[2];
+}
+
 void ReferenceCustomCentroidBondIxn::calculatePairIxn(vector<RealVec>& atomCoordinates, RealOpenMM** bondParameters,
                                              const map<string, double>& globalParameters, vector<RealVec>& forces,
                                              RealOpenMM* totalEnergy) const {
@@ -215,6 +222,9 @@ void ReferenceCustomCentroidBondIxn::calculateOneIxn(int bond, vector<RealVec>&
 }
 
 void ReferenceCustomCentroidBondIxn::computeDelta(int group1, int group2, RealOpenMM* delta, vector<RealVec>& groupCenters) const {
+    if (usePeriodic)
+        ReferenceForce::getDeltaRPeriodic(groupCenters[group1], groupCenters[group2], boxVectors, delta);
+    else
         ReferenceForce::getDeltaR(groupCenters[group1], groupCenters[group2], delta);
 }
 

platforms/reference/src/SimTKReference/ReferenceCustomCompoundBondIxn.cpp

 
-/* Portions copyright (c) 2009-2015 Stanford University and Simbios.
+/* Portions copyright (c) 2009-2016 Stanford University and Simbios.
  * Contributors: Peter Eastman
  *
  * Permission is hereby granted, free of charge, to any person obtaining
@@ -46,7 +46,7 @@ using namespace OpenMM;
 ReferenceCustomCompoundBondIxn::ReferenceCustomCompoundBondIxn(int numParticlesPerBond, const vector<vector<int> >& bondAtoms,
             const Lepton::ParsedExpression& energyExpression, const vector<string>& bondParameterNames,
             const map<string, vector<int> >& distances, const map<string, vector<int> >& angles, const map<string, vector<int> >& dihedrals) :
-            bondAtoms(bondAtoms), energyExpression(energyExpression.createProgram()), bondParamNames(bondParameterNames) {
+            bondAtoms(bondAtoms), energyExpression(energyExpression.createProgram()), bondParamNames(bondParameterNames), usePeriodic(false) {
     for (int i = 0; i < numParticlesPerBond; i++) {
         stringstream xname, yname, zname;
         xname << 'x' << (i+1);
@@ -73,6 +73,13 @@ ReferenceCustomCompoundBondIxn::ReferenceCustomCompoundBondIxn(int numParticlesP
 ReferenceCustomCompoundBondIxn::~ReferenceCustomCompoundBondIxn() {
 }
 
+void ReferenceCustomCompoundBondIxn::setPeriodic(OpenMM::RealVec* vectors) {
+    usePeriodic = true;
+    boxVectors[0] = vectors[0];
+    boxVectors[1] = vectors[1];
+    boxVectors[2] = vectors[2];
+}
+
 /**---------------------------------------------------------------------------------------
 
    Calculate custom hbond interaction
@@ -232,6 +239,9 @@ void ReferenceCustomCompoundBondIxn::calculateOneIxn(int bond, vector<RealVec>&
 }
 
 void ReferenceCustomCompoundBondIxn::computeDelta(int atom1, int atom2, RealOpenMM* delta, vector<RealVec>& atomCoordinates) const {
+    if (usePeriodic)
+        ReferenceForce::getDeltaRPeriodic(atomCoordinates[atom1], atomCoordinates[atom2], boxVectors, delta);
+    else
         ReferenceForce::getDeltaR(atomCoordinates[atom1], atomCoordinates[atom2], delta);
 }