Merge pull request #1747 from peastman/realtype

Eliminated RealOpenMM

CMakeLists.txt

@@ -231,7 +231,7 @@ IF (NOT (ANDROID OR PNACL OR (WIN32 AND OPENMM_BUILD_STATIC_LIB)))
     SET(SOURCE_INCLUDE_FILES ${SOURCE_INCLUDE_FILES} ${incl_files})
     INCLUDE_DIRECTORIES(BEFORE "${CMAKE_CURRENT_SOURCE_DIR}/libraries/asmjit")
     SET(EXTRA_COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS} -DLEPTON_USE_JIT")
-ENDIF (NOT (ANDROID OR PNACL))
+ENDIF (NOT (ANDROID OR PNACL OR (WIN32 AND OPENMM_BUILD_STATIC_LIB)))
 
 # If API wrappers are being generated, and add them to the build.
 SET(OPENMM_BUILD_C_AND_FORTRAN_WRAPPERS ON CACHE BOOL "Build wrappers for C and Fortran")

docs-source/developerguide/developer.rst

@@ -317,16 +317,6 @@ that is the goal.)  When implementing a new feature, it is recommended to create
 the reference implementation first, then use that as a model for the versions in
 other Platforms.
 
-The reference Platform represents all floating point numbers with the type
-RealOpenMM, which is defined in SimTKOpenMMRealType.h.  This allows the entire
-platform to be compiled in either single or double precision.  By default it is
-double precision, but it can be changed by modifying one flag at the top of that
-file.  The same file also defines lots of numerical constants and mathematical
-functions, so the correct precision version will always be used.  Vector
-quantities (positions, velocities, etc.) are represented by RealVec objects.
-This class is identical to Vec3, except that its components are of type
-RealOpenMM instead of double.
-
 When using the reference Platform, the “platform-specific data” stored in
 ContextImpl is of type ReferencePlatform::PlatformData, which is declared in
 ReferencePlatform.h.  Several of the fields in this class are declared as void*

platforms/cpu/include/CpuBondForce.h

@@ -54,13 +54,13 @@ public:
     /**
      * Compute the forces from all bonds.
      */
-    void calculateForce(std::vector<OpenMM::RealVec>& atomCoordinates, RealOpenMM** parameters, std::vector<OpenMM::RealVec>& forces, 
-            RealOpenMM* totalEnergy, ReferenceBondIxn& referenceBondIxn);
+    void calculateForce(std::vector<OpenMM::Vec3>& atomCoordinates, double** parameters, std::vector<OpenMM::Vec3>& forces, 
+            double* totalEnergy, ReferenceBondIxn& referenceBondIxn);
     /**
      * This routine contains the code executed by each thread.
      */
-    void threadComputeForce(ThreadPool& threads, int threadIndex, std::vector<OpenMM::RealVec>& atomCoordinates, RealOpenMM** parameters,
-            std::vector<OpenMM::RealVec>& forces, RealOpenMM* totalEnergy, ReferenceBondIxn& referenceBondIxn);
+    void threadComputeForce(ThreadPool& threads, int threadIndex, std::vector<OpenMM::Vec3>& atomCoordinates, double** parameters,
+            std::vector<OpenMM::Vec3>& forces, double* totalEnergy, ReferenceBondIxn& referenceBondIxn);
 private:
     bool canAssignBond(int bond, int thread, std::vector<int>& atomThread);
     void assignBond(int bond, int thread, std::vector<int>& atomThread, std::vector<int>& bondThread, std::vector<std::set<int> >& atomBonds, std::list<int>& candidateBonds);

platforms/cpu/include/CpuCustomGBForce.h

@@ -59,7 +59,7 @@ private:
     // The following variables are used to make information accessible to the individual threads.
     int numberOfAtoms;
     float* posq;
-    RealOpenMM** atomParameters;
+    double** atomParameters;
     const std::map<std::string, double>* globalParameters;
     std::vector<AlignedArray<float> >* threadForce;
     bool includeForce, includeEnergy;
@@ -81,7 +81,7 @@ private:
      * @param useExclusions    specifies whether to use exclusions
      */
 
-    void calculateParticlePairValue(int index, ThreadData& data, int numAtoms, float* posq, RealOpenMM** atomParameters,
+    void calculateParticlePairValue(int index, ThreadData& data, int numAtoms, float* posq, double** atomParameters,
                                     bool useExclusions, const fvec4& boxSize, const fvec4& invBoxSize);
 
     /**
@@ -95,7 +95,7 @@ private:
      * @param atomParameters   atomParameters[atomIndex][paramterIndex]
      */
 
-    void calculateOnePairValue(int index, int atom1, int atom2, ThreadData& data, float* posq, RealOpenMM** atomParameters,
+    void calculateOnePairValue(int index, int atom1, int atom2, ThreadData& data, float* posq, double** atomParameters,
                                std::vector<float>& valueArray, const fvec4& boxSize, const fvec4& invBoxSize);
 
     /**
@@ -110,7 +110,7 @@ private:
      * @param totalEnergy      the energy contribution is added to this
      */
 
-    void calculateSingleParticleEnergyTerm(int index, ThreadData& data, int numAtoms, float* posq, RealOpenMM** atomParameters, float* forces, double& totalEnergy);
+    void calculateSingleParticleEnergyTerm(int index, ThreadData& data, int numAtoms, float* posq, double** atomParameters, float* forces, double& totalEnergy);
 
     /**
      * Calculate an energy term that is based on particle pairs
@@ -125,7 +125,7 @@ private:
      * @param totalEnergy      the energy contribution is added to this
      */
 
-    void calculateParticlePairEnergyTerm(int index, ThreadData& data, int numAtoms, float* posq, RealOpenMM** atomParameters,
+    void calculateParticlePairEnergyTerm(int index, ThreadData& data, int numAtoms, float* posq, double** atomParameters,
                                     bool useExclusions, float* forces, double& totalEnergy, const fvec4& boxSize, const fvec4& invBoxSize);
 
     /**
@@ -141,7 +141,7 @@ private:
      * @param totalEnergy      the energy contribution is added to this
      */
 
-    void calculateOnePairEnergyTerm(int index, int atom1, int atom2, ThreadData& data, float* posq, RealOpenMM** atomParameters,
+    void calculateOnePairEnergyTerm(int index, int atom1, int atom2, ThreadData& data, float* posq, double** atomParameters,
                                float* forces, double& totalEnergy, const fvec4& boxSize, const fvec4& invBoxSize);
 
     /**
@@ -154,7 +154,7 @@ private:
      * @param forces           forces on atoms are added to this
      */
 
-    void calculateChainRuleForces(ThreadData& data, int numAtoms, float* posq, RealOpenMM** atomParameters,
+    void calculateChainRuleForces(ThreadData& data, int numAtoms, float* posq, double** atomParameters,
                                     float* forces, const fvec4& boxSize, const fvec4& invBoxSize);
 
     /**
@@ -169,7 +169,7 @@ private:
      * @param isExcluded       specifies whether this is an excluded pair
      */
 
-    void calculateOnePairChainRule(int atom1, int atom2, ThreadData& data, float* posq, RealOpenMM** atomParameters,
+    void calculateOnePairChainRule(int atom1, int atom2, ThreadData& data, float* posq, double** atomParameters,
                                float* forces, bool isExcluded, const fvec4& boxSize, const fvec4& invBoxSize);
 
     /**
@@ -217,7 +217,7 @@ public:
      * @param boxSize             the X, Y, and Z widths of the periodic box
      */
 
-    void setPeriodic(RealVec& boxSize);
+    void setPeriodic(Vec3& boxSize);
 
     /**
      * Calculate custom GB ixn
@@ -231,7 +231,7 @@ public:
      * @param energyParamDerivs  derivatives of the energy with respect to global parameters
      */
 
-    void calculateIxn(int numberOfAtoms, float* posq, RealOpenMM** atomParameters, std::map<std::string, double>& globalParameters,
+    void calculateIxn(int numberOfAtoms, float* posq, double** atomParameters, std::map<std::string, double>& globalParameters,
             std::vector<AlignedArray<float> >& threadForce, bool includeForce, bool includeEnergy, double& totalEnergy, double* energyParamDerivs);
 };
 

platforms/cpu/include/CpuCustomManyParticleForce.h

@@ -51,9 +51,9 @@ private:
     class ThreadData;
     int numParticles, numParticlesPerSet, numPerParticleParameters, numTypes;
     bool useCutoff, usePeriodic, triclinic, centralParticleMode;
-    RealOpenMM cutoffDistance;
+    double cutoffDistance;
     float recipBoxSize[3];
-    RealVec periodicBoxVectors[3];
+    Vec3 periodicBoxVectors[3];
     AlignedArray<fvec4> periodicBoxVec4;
     CpuNeighborList* neighborList;
     ThreadPool& threads;
@@ -65,7 +65,7 @@ private:
     std::vector<ThreadData*> threadData;
     // The following variables are used to make information accessible to the individual threads.
     float* posq;
-    RealOpenMM** particleParameters;        
+    double** particleParameters;        
     const std::map<std::string, double>* globalParameters;
     std::vector<AlignedArray<float> >* threadForce;
     bool includeForces, includeEnergy;
@@ -81,7 +81,7 @@ private:
      * interaction for each one.
      */
     void loopOverInteractions(std::vector<int>& availableParticles, std::vector<int>& particleSet, int loopIndex, int startIndex,
-                              RealOpenMM** particleParameters, float* forces, ThreadData& data, const fvec4& boxSize, const fvec4& invBoxSize);
+                              double** particleParameters, float* forces, ThreadData& data, const fvec4& boxSize, const fvec4& invBoxSize);
 
     /**---------------------------------------------------------------------------------------
 
@@ -104,7 +104,7 @@ private:
      * @param boxSize            the size of the periodic box
      * @param invBoxSize         the inverse size of the periodic box
      */
-    void calculateOneIxn(std::vector<int>& particleSet, RealOpenMM** particleParameters, float* forces, ThreadData& data, const fvec4& boxSize, const fvec4& invBoxSize);
+    void calculateOneIxn(std::vector<int>& particleSet, double** particleParameters, float* forces, ThreadData& data, const fvec4& boxSize, const fvec4& invBoxSize);
 
     /**
      * Compute the displacement and squared distance between two points, optionally using
@@ -132,7 +132,7 @@ public:
      * 
      * @param distance   the cutoff distance
      */
-    void setUseCutoff(RealOpenMM distance);
+    void setUseCutoff(double distance);
 
     /**
      * Set the force to use periodic boundary conditions.  This requires that a cutoff has
@@ -141,7 +141,7 @@ public:
      * 
      * @param periodicBoxVectors    the vectors defining the periodic box
      */
-    void setPeriodic(RealVec* periodicBoxVectors);
+    void setPeriodic(Vec3* periodicBoxVectors);
 
     /**
      * Calculate the interaction.
@@ -154,7 +154,7 @@ public:
      * @param includeEnergy      whether to compute energy
      * @param energy             the total energy is added to this
      */
-    void calculateIxn(AlignedArray<float>& posq, RealOpenMM** particleParameters, const std::map<std::string, double>& globalParameters,
+    void calculateIxn(AlignedArray<float>& posq, double** particleParameters, const std::map<std::string, double>& globalParameters,
                       std::vector<AlignedArray<float> >& threadForce, bool includeForces, bool includeEnergy, double& energy);
 };
 

platforms/cpu/include/CpuCustomNonbondedForce.h

@@ -67,7 +67,7 @@ class CpuCustomNonbondedForce {
 
          --------------------------------------------------------------------------------------- */
 
-      void setUseCutoff(RealOpenMM distance, const CpuNeighborList& neighbors);
+      void setUseCutoff(double distance, const CpuNeighborList& neighbors);
 
       /**---------------------------------------------------------------------------------------
 
@@ -88,7 +88,7 @@ class CpuCustomNonbondedForce {
       
          --------------------------------------------------------------------------------------- */
       
-      void setUseSwitchingFunction(RealOpenMM distance);
+      void setUseSwitchingFunction(double distance);
 
       /**---------------------------------------------------------------------------------------
 
@@ -100,7 +100,7 @@ class CpuCustomNonbondedForce {
 
          --------------------------------------------------------------------------------------- */
 
-      void setPeriodic(RealVec* periodicBoxVectors);
+      void setPeriodic(Vec3* periodicBoxVectors);
 
       /**---------------------------------------------------------------------------------------
 
@@ -118,8 +118,8 @@ class CpuCustomNonbondedForce {
 
          --------------------------------------------------------------------------------------- */
 
-    void calculatePairIxn(int numberOfAtoms, float* posq, std::vector<OpenMM::RealVec>& atomCoordinates, RealOpenMM** atomParameters,
-                          RealOpenMM* fixedParameters, const std::map<std::string, double>& globalParameters,
+    void calculatePairIxn(int numberOfAtoms, float* posq, std::vector<OpenMM::Vec3>& atomCoordinates, double** atomParameters,
+                          double* fixedParameters, const std::map<std::string, double>& globalParameters,
                           std::vector<AlignedArray<float> >& threadForce, bool includeForce, bool includeEnergy, double& totalEnergy, double* energyParamDerivs);
 private:
     class ThreadData;
@@ -131,9 +131,9 @@ private:
     bool useInteractionGroups;
     const CpuNeighborList* neighborList;
     float recipBoxSize[3];
-    RealVec periodicBoxVectors[3];
+    Vec3 periodicBoxVectors[3];
     AlignedArray<fvec4> periodicBoxVec4;
-    RealOpenMM cutoffDistance, switchingDistance;
+    double cutoffDistance, switchingDistance;
     ThreadPool& threads;
     const std::vector<std::set<int> > exclusions;
     std::vector<ThreadData*> threadData;
@@ -143,8 +143,8 @@ private:
     // The following variables are used to make information accessible to the individual threads.
     int numberOfAtoms;
     float* posq;
-    RealVec const* atomCoordinates;
-    RealOpenMM** atomParameters;        
+    Vec3 const* atomCoordinates;
+    double** atomParameters;        
     const std::map<std::string, double>* globalParameters;
     std::vector<AlignedArray<float> >* threadForce;
     bool includeForce, includeEnergy;
@@ -185,7 +185,7 @@ public:
     CompiledExpressionSet expressionSet;
     std::vector<double> particleParam;
     double r;
-    std::vector<RealOpenMM> energyParamDerivs; 
+    std::vector<double> energyParamDerivs; 
 };
 
 } // namespace OpenMM

platforms/cpu/include/CpuGayBerneForce.h

@@ -36,7 +36,7 @@
 #include "openmm/internal/ThreadPool.h"
 #include "CpuNeighborList.h"
 #include "CpuPlatform.h"
-#include "RealVec.h"
+#include "openmm/Vec3.h"
 #include <set>
 #include <utility>
 
@@ -61,7 +61,7 @@ public:
      * @param data          the platform data for the current context
      * @return the energy of the interaction
      */
-    RealOpenMM calculateForce(const std::vector<RealVec>& positions, std::vector<RealVec>& forces, std::vector<AlignedArray<float> >& threadForce, RealVec* boxVectors, CpuPlatform::PlatformData& data);
+    double calculateForce(const std::vector<Vec3>& positions, std::vector<Vec3>& forces, std::vector<AlignedArray<float> >& threadForce, Vec3* boxVectors, CpuPlatform::PlatformData& data);
 
     /**
      * This routine contains the code executed by each thread.
@@ -81,41 +81,41 @@ private:
     std::set<std::pair<int, int> > exclusions;
     std::vector<std::set<int> > particleExclusions;
     GayBerneForce::NonbondedMethod nonbondedMethod;
-    RealOpenMM cutoffDistance, switchingDistance;
+    double cutoffDistance, switchingDistance;
     bool useSwitchingFunction;
-    std::vector<RealOpenMM> s;
+    std::vector<double> s;
     std::vector<Matrix> A, B, G;
     std::vector<double> threadEnergy;
-    std::vector<std::vector<RealVec> > threadTorque;
+    std::vector<std::vector<Vec3> > threadTorque;
     // The following variables are used to make information accessible to the individual threads.
-    RealVec const* positions;
+    Vec3 const* positions;
     std::vector<AlignedArray<float> >* threadForce;
-    RealVec* boxVectors;
+    Vec3* boxVectors;
     void* atomicCounter;
 
-    void computeEllipsoidFrames(const std::vector<RealVec>& positions);
+    void computeEllipsoidFrames(const std::vector<Vec3>& positions);
     
-    void applyTorques(const std::vector<RealVec>& positions, std::vector<RealVec>& forces);
+    void applyTorques(const std::vector<Vec3>& positions, std::vector<Vec3>& forces);
 
-    RealOpenMM computeOneInteraction(int particle1, int particle2, RealOpenMM sigma, RealOpenMM epsilon, const RealVec* positions,
-            float* forces, std::vector<RealVec>& torques, const RealVec* boxVectors);
+    double computeOneInteraction(int particle1, int particle2, double sigma, double epsilon, const Vec3* positions,
+            float* forces, std::vector<Vec3>& torques, const Vec3* boxVectors);
 };
 
 struct CpuGayBerneForce::ParticleInfo {
     int xparticle, yparticle;
-    RealOpenMM sigmaOver2, sqrtEpsilon, rx, ry, rz, ex, ey, ez;
+    double sigmaOver2, sqrtEpsilon, rx, ry, rz, ex, ey, ez;
     bool isPointParticle;
 };
 
 struct CpuGayBerneForce::ExceptionInfo {
     int particle1, particle2;
-    RealOpenMM sigma, epsilon;
+    double sigma, epsilon;
 };
 
 struct CpuGayBerneForce::Matrix {
-    RealOpenMM v[3][3];
-    RealVec operator*(const RealVec& r) {
-        return RealVec(v[0][0]*r[0] + v[0][1]*r[1] + v[0][2]*r[2],
+    double v[3][3];
+    Vec3 operator*(const Vec3& r) {
+        return Vec3(v[0][0]*r[0] + v[0][1]*r[1] + v[0][2]*r[2],
                     v[1][0]*r[0] + v[1][1]*r[1] + v[1][2]*r[2],
                     v[2][0]*r[0] + v[2][1]*r[1] + v[2][2]*r[2]);
     }
@@ -128,13 +128,13 @@ struct CpuGayBerneForce::Matrix {
         return result;
     }
 
-    RealOpenMM determinant() {
+    double determinant() {
         return (v[0][0]*v[1][1]*v[2][2] + v[0][1]*v[1][2]*v[2][0] + v[0][2]*v[1][0]*v[2][1] -
                 v[0][0]*v[1][2]*v[2][1] - v[0][1]*v[1][0]*v[2][2] - v[0][2]*v[1][1]*v[2][0]);
     }
     
     Matrix inverse() {
-        RealOpenMM invDet = 1/determinant();
+        double invDet = 1/determinant();
         Matrix result;
         result.v[0][0] = invDet*(v[1][1]*v[2][2] - v[1][2]*v[2][1]);
         result.v[1][0] = -invDet*(v[1][0]*v[2][2] - v[1][2]*v[2][0]);
@@ -149,8 +149,8 @@ struct CpuGayBerneForce::Matrix {
     }
 };
 
-static RealVec operator*(const RealVec& r, CpuGayBerneForce::Matrix& m) {
-    return RealVec(m.v[0][0]*r[0] + m.v[1][0]*r[1] + m.v[2][0]*r[2],
+static Vec3 operator*(const Vec3& r, CpuGayBerneForce::Matrix& m) {
+    return Vec3(m.v[0][0]*r[0] + m.v[1][0]*r[1] + m.v[2][0]*r[2],
                 m.v[0][1]*r[0] + m.v[1][1]*r[1] + m.v[2][1]*r[2],
                 m.v[0][2]*r[0] + m.v[1][2]*r[1] + m.v[2][2]*r[2]);
 }

platforms/cpu/include/CpuKernels.h

@@ -89,7 +89,7 @@ public:
 private:
     CpuPlatform::PlatformData& data;
     Kernel referenceKernel;
-    std::vector<RealVec> lastPositions;
+    std::vector<Vec3> lastPositions;
 };
 
 /**
@@ -128,7 +128,7 @@ private:
     CpuPlatform::PlatformData& data;
     int numAngles;
     int **angleIndexArray;
-    RealOpenMM **angleParamArray;
+    double **angleParamArray;
     CpuBondForce bondForce;
     bool usePeriodic;
 };
@@ -169,7 +169,7 @@ private:
     CpuPlatform::PlatformData& data;
     int numTorsions;
     int **torsionIndexArray;
-    RealOpenMM **torsionParamArray;
+    double **torsionParamArray;
     CpuBondForce bondForce;
     bool usePeriodic;
 };
@@ -210,7 +210,7 @@ private:
     CpuPlatform::PlatformData& data;
     int numTorsions;
     int **torsionIndexArray;
-    RealOpenMM **torsionParamArray;
+    double **torsionParamArray;
     CpuBondForce bondForce;
     bool usePeriodic;
 };
@@ -403,8 +403,8 @@ private:
     CpuPlatform::PlatformData& data;
     int numParticles;
     bool isPeriodic;
-    RealOpenMM **particleParamArray;
-    RealOpenMM nonbondedCutoff;
+    double **particleParamArray;
+    double nonbondedCutoff;
     CpuCustomGBForce* ixn;
     std::vector<std::set<int> > exclusions;
     std::vector<std::string> particleParameterNames, globalParameterNames, energyParamDerivNames, valueNames;
@@ -448,8 +448,8 @@ public:
 private:
     CpuPlatform::PlatformData& data;
     int numParticles;
-    RealOpenMM cutoffDistance;
-    RealOpenMM **particleParamArray;
+    double cutoffDistance;
+    double **particleParamArray;
     CpuCustomManyParticleForce* ixn;
     std::vector<std::string> globalParameterNames;
     NonbondedMethod nonbondedMethod;
@@ -524,7 +524,7 @@ public:
 private:
     CpuPlatform::PlatformData& data;
     CpuLangevinDynamics* dynamics;
-    std::vector<RealOpenMM> masses;
+    std::vector<double> masses;
     double prevTemp, prevFriction, prevStepSize;
 };
 

platforms/cpu/include/CpuLangevinDynamics.h

@@ -45,7 +45,7 @@ public:
      * @param threads        thread pool for parallelizing computation
      * @param random         random number generator
      */
-    CpuLangevinDynamics(int numberOfAtoms, RealOpenMM deltaT, RealOpenMM friction, RealOpenMM temperature, OpenMM::ThreadPool& threads, OpenMM::CpuRandom& random);
+    CpuLangevinDynamics(int numberOfAtoms, double deltaT, double friction, double temperature, OpenMM::ThreadPool& threads, OpenMM::CpuRandom& random);
 
     /**
      * Destructor.
@@ -62,8 +62,8 @@ public:
      * @param inverseMasses       inverse atom masses
      * @param xPrime              xPrime
      */
-    void updatePart1(int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& velocities,
-                     std::vector<OpenMM::RealVec>& forces, std::vector<RealOpenMM>& inverseMasses, std::vector<OpenMM::RealVec>& xPrime);
+    void updatePart1(int numberOfAtoms, std::vector<OpenMM::Vec3>& atomCoordinates, std::vector<OpenMM::Vec3>& velocities,
+                     std::vector<OpenMM::Vec3>& forces, std::vector<double>& inverseMasses, std::vector<OpenMM::Vec3>& xPrime);
       
     /**
      * Second update step.
@@ -75,8 +75,8 @@ public:
      * @param inverseMasses       inverse atom masses
      * @param xPrime              xPrime
      */
-    void updatePart2(int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& velocities,
-                     std::vector<OpenMM::RealVec>& forces, std::vector<RealOpenMM>& inverseMasses, std::vector<OpenMM::RealVec>& xPrime);
+    void updatePart2(int numberOfAtoms, std::vector<OpenMM::Vec3>& atomCoordinates, std::vector<OpenMM::Vec3>& velocities,
+                     std::vector<OpenMM::Vec3>& forces, std::vector<double>& inverseMasses, std::vector<OpenMM::Vec3>& xPrime);
 
     /**  
      * Third update
@@ -86,8 +86,8 @@ public:
      * @param velocities          velocities
      * @param inverseMasses       inverse atom masses
      */
-    void updatePart3(int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& velocities,
-                     std::vector<RealOpenMM>& inverseMasses, std::vector<OpenMM::RealVec>& xPrime);
+    void updatePart3(int numberOfAtoms, std::vector<OpenMM::Vec3>& atomCoordinates, std::vector<OpenMM::Vec3>& velocities,
+                     std::vector<double>& inverseMasses, std::vector<OpenMM::Vec3>& xPrime);
 
 private:
     void threadUpdate1(int threadIndex);
@@ -98,11 +98,11 @@ private:
     std::vector<OpenMM_SFMT::SFMT> threadRandom;
     // The following variables are used to make information accessible to the individual threads.
     int numberOfAtoms;
-    OpenMM::RealVec* atomCoordinates;
-    OpenMM::RealVec* velocities;
-    OpenMM::RealVec* forces;
-    RealOpenMM* inverseMasses;
-    OpenMM::RealVec* xPrime;
+    OpenMM::Vec3* atomCoordinates;
+    OpenMM::Vec3* velocities;
+    OpenMM::Vec3* forces;
+    double* inverseMasses;
+    OpenMM::Vec3* xPrime;
 };
 
 } // namespace OpenMM

platforms/cpu/include/CpuNeighborList.h

@@ -33,7 +33,7 @@
  * -------------------------------------------------------------------------- */
 
 #include "AlignedArray.h"
-#include "RealVec.h"
+#include "openmm/Vec3.h"
 #include "windowsExportCpu.h"
 #include "openmm/internal/gmx_atomic.h"
 #include "openmm/internal/ThreadPool.h"
@@ -48,7 +48,7 @@ public:
     class Voxels;
     CpuNeighborList(int blockSize);
     void computeNeighborList(int numAtoms, const AlignedArray<float>& atomLocations, const std::vector<std::set<int> >& exclusions,
-            const RealVec* periodicBoxVectors, bool usePeriodic, float maxDistance, ThreadPool& threads);
+            const Vec3* periodicBoxVectors, bool usePeriodic, float maxDistance, ThreadPool& threads);
     int getNumBlocks() const;
     int getBlockSize() const;
     const std::vector<int>& getSortedAtoms() const;
@@ -71,7 +71,7 @@ private:
     Voxels* voxels;
     const std::vector<std::set<int> >* exclusions;
     const float* atomLocations;
-    RealVec periodicBoxVectors[3];
+    Vec3 periodicBoxVectors[3];
     int numAtoms;
     bool usePeriodic;
     float maxDistance;

platforms/cpu/include/CpuNonbondedForce.h

@@ -86,7 +86,7 @@ class CpuNonbondedForce {
       
          --------------------------------------------------------------------------------------- */
       
-      void setPeriodic(RealVec* periodicBoxVectors);
+      void setPeriodic(Vec3* periodicBoxVectors);
        
       /**---------------------------------------------------------------------------------------
       
@@ -140,9 +140,9 @@ class CpuNonbondedForce {
             
          --------------------------------------------------------------------------------------- */
 
-      void calculateReciprocalIxn(int numberOfAtoms, float* posq, const std::vector<RealVec>& atomCoordinates,
+      void calculateReciprocalIxn(int numberOfAtoms, float* posq, const std::vector<Vec3>& atomCoordinates,
                                   const std::vector<std::pair<float, float> >& atomParameters, const std::vector<float> &C6params,
-                                  const std::vector<std::set<int> >& exclusions, std::vector<RealVec>& forces, double* totalEnergy) const;
+                                  const std::vector<std::set<int> >& exclusions, std::vector<Vec3>& forces, double* totalEnergy) const;
       
       /**---------------------------------------------------------------------------------------
       
@@ -160,7 +160,7 @@ class CpuNonbondedForce {
       
          --------------------------------------------------------------------------------------- */
           
-      void calculateDirectIxn(int numberOfAtoms, float* posq, const std::vector<RealVec>& atomCoordinates, const std::vector<std::pair<float, float> >& atomParameters,
+      void calculateDirectIxn(int numberOfAtoms, float* posq, const std::vector<Vec3>& atomCoordinates, const std::vector<std::pair<float, float> >& atomParameters,
             const std::vector<float>& C6params, const std::vector<std::set<int> >& exclusions, std::vector<AlignedArray<float> >& threadForce, double* totalEnergy, ThreadPool& threads);
 
     /**
@@ -178,7 +178,7 @@ protected:
         bool tableIsValid, expTableIsValid;
         const CpuNeighborList* neighborList;
         float recipBoxSize[3];
-        RealVec periodicBoxVectors[3];
+        Vec3 periodicBoxVectors[3];
         AlignedArray<fvec4> periodicBoxVec4;
         float cutoffDistance, switchingDistance;
         float krf, crf;
@@ -192,7 +192,7 @@ protected:
         // The following variables are used to make information accessible to the individual threads.
         int numberOfAtoms;
         float* posq;
-        RealVec const* atomCoordinates;
+        Vec3 const* atomCoordinates;
         std::pair<float, float> const* atomParameters;        
         float const *C6params;
         std::set<int> const* exclusions;

platforms/cpu/include/CpuSETTLE.h

@@ -56,7 +56,7 @@ public:
      * @param inverseMasses    1/mass
      * @param tolerance        the constraint tolerance
      */
-    void apply(std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& atomCoordinatesP, std::vector<RealOpenMM>& inverseMasses, RealOpenMM tolerance);
+    void apply(std::vector<OpenMM::Vec3>& atomCoordinates, std::vector<OpenMM::Vec3>& atomCoordinatesP, std::vector<double>& inverseMasses, double tolerance);
 
     /**
      * Apply the constraint algorithm to velocities.
@@ -66,7 +66,7 @@ public:
      * @param inverseMasses    1/mass
      * @param tolerance        the constraint tolerance
      */
-    void applyToVelocities(std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& velocities, std::vector<RealOpenMM>& inverseMasses, RealOpenMM tolerance);
+    void applyToVelocities(std::vector<OpenMM::Vec3>& atomCoordinates, std::vector<OpenMM::Vec3>& velocities, std::vector<double>& inverseMasses, double tolerance);
 private:
     std::vector<ReferenceSETTLEAlgorithm*> threadSettle;
     ThreadPool& threads;

platforms/cpu/src/CpuBondForce.cpp

@@ -164,13 +164,13 @@ void CpuBondForce::assignBond(int bond, int thread, vector<int>& atomThread, vec
     }
 }
 
-void CpuBondForce::calculateForce(vector<RealVec>& atomCoordinates, RealOpenMM** parameters, vector<RealVec>& forces, 
-        RealOpenMM* totalEnergy, ReferenceBondIxn& referenceBondIxn) {
+void CpuBondForce::calculateForce(vector<Vec3>& atomCoordinates, double** parameters, vector<Vec3>& forces, 
+        double* totalEnergy, ReferenceBondIxn& referenceBondIxn) {
     // Have the worker threads compute their forces.
     
-    vector<RealOpenMM> threadEnergy(threads->getNumThreads(), 0);
+    vector<double> threadEnergy(threads->getNumThreads(), 0);
     threads->execute([&] (ThreadPool& threads, int threadIndex) {
-        RealOpenMM* energy = (totalEnergy == NULL ? NULL : &threadEnergy[threadIndex]);
+        double* energy = (totalEnergy == NULL ? NULL : &threadEnergy[threadIndex]);
         threadComputeForce(threads, threadIndex, atomCoordinates, parameters, forces, energy, referenceBondIxn);
     });
     threads->waitForThreads();
@@ -189,8 +189,8 @@ void CpuBondForce::calculateForce(vector<RealVec>& atomCoordinates, RealOpenMM**
             *totalEnergy += threadEnergy[i];
 }
 
-void CpuBondForce::threadComputeForce(ThreadPool& threads, int threadIndex, vector<RealVec>& atomCoordinates, RealOpenMM** parameters, vector<RealVec>& forces, 
-            RealOpenMM* totalEnergy, ReferenceBondIxn& referenceBondIxn) {
+void CpuBondForce::threadComputeForce(ThreadPool& threads, int threadIndex, vector<Vec3>& atomCoordinates, double** parameters, vector<Vec3>& forces, 
+            double* totalEnergy, ReferenceBondIxn& referenceBondIxn) {
     vector<int>& bonds = threadBonds[threadIndex];
     int numBonds = bonds.size();
     for (int i = 0; i < numBonds; i++) {

platforms/cpu/src/CpuCustomGBForce.cpp

@@ -166,7 +166,7 @@ void CpuCustomGBForce::setUseCutoff(float distance, const CpuNeighborList& neigh
     neighborList = &neighbors;
   }
 
-void CpuCustomGBForce::setPeriodic(RealVec& boxSize) {
+void CpuCustomGBForce::setPeriodic(Vec3& boxSize) {
     if (cutoff) {
         assert(boxSize[0] >= 2.0*cutoffDistance);
         assert(boxSize[1] >= 2.0*cutoffDistance);
@@ -178,7 +178,7 @@ void CpuCustomGBForce::setPeriodic(RealVec& boxSize) {
     periodicBoxSize[2] = boxSize[2];
   }
 
-void CpuCustomGBForce::calculateIxn(int numberOfAtoms, float* posq, RealOpenMM** atomParameters,
+void CpuCustomGBForce::calculateIxn(int numberOfAtoms, float* posq, double** atomParameters,
                                            map<string, double>& globalParameters, vector<AlignedArray<float> >& threadForce,
                                            bool includeForce, bool includeEnergy, double& totalEnergy, double* energyParamDerivs) {
     // Record the parameters for the threads.
@@ -352,7 +352,7 @@ void CpuCustomGBForce::threadComputeForce(ThreadPool& threads, int threadIndex)
     calculateChainRuleForces(data, numberOfAtoms, posq, atomParameters, forces, boxSize, invBoxSize);
 }
 
-void CpuCustomGBForce::calculateParticlePairValue(int index, ThreadData& data, int numAtoms, float* posq, RealOpenMM** atomParameters,
+void CpuCustomGBForce::calculateParticlePairValue(int index, ThreadData& data, int numAtoms, float* posq, double** atomParameters,
         bool useExclusions, const fvec4& boxSize, const fvec4& invBoxSize) {
     for (int i = 0; i < numAtoms; i++)
         values[index][i] = 0.0f;
@@ -399,7 +399,7 @@ void CpuCustomGBForce::calculateParticlePairValue(int index, ThreadData& data, i
     }
 }
 
-void CpuCustomGBForce::calculateOnePairValue(int index, int atom1, int atom2, ThreadData& data, float* posq, RealOpenMM** atomParameters,
+void CpuCustomGBForce::calculateOnePairValue(int index, int atom1, int atom2, ThreadData& data, float* posq, double** atomParameters,
         vector<float>& valueArray, const fvec4& boxSize, const fvec4& invBoxSize) {
     fvec4 deltaR;
     fvec4 pos1(posq+4*atom1);
@@ -426,7 +426,7 @@ void CpuCustomGBForce::calculateOnePairValue(int index, int atom1, int atom2, Th
 }
 
 void CpuCustomGBForce::calculateSingleParticleEnergyTerm(int index, ThreadData& data, int numAtoms, float* posq,
-        RealOpenMM** atomParameters, float* forces, double& totalEnergy) {
+        double** atomParameters, float* forces, double& totalEnergy) {
     for (int i = data.firstAtom; i < data.lastAtom; i++) {
         data.x = posq[4*i];
         data.y = posq[4*i+1];
@@ -450,7 +450,7 @@ void CpuCustomGBForce::calculateSingleParticleEnergyTerm(int index, ThreadData&
     }
 }
 
-void CpuCustomGBForce::calculateParticlePairEnergyTerm(int index, ThreadData& data, int numAtoms, float* posq, RealOpenMM** atomParameters,
+void CpuCustomGBForce::calculateParticlePairEnergyTerm(int index, ThreadData& data, int numAtoms, float* posq, double** atomParameters,
         bool useExclusions, float* forces, double& totalEnergy, const fvec4& boxSize, const fvec4& invBoxSize) {
     if (cutoff) {
         // Loop over all pairs in the neighbor list.
@@ -492,7 +492,7 @@ void CpuCustomGBForce::calculateParticlePairEnergyTerm(int index, ThreadData& da
     }
 }
 
-void CpuCustomGBForce::calculateOnePairEnergyTerm(int index, int atom1, int atom2, ThreadData& data, float* posq, RealOpenMM** atomParameters,
+void CpuCustomGBForce::calculateOnePairEnergyTerm(int index, int atom1, int atom2, ThreadData& data, float* posq, double** atomParameters,
         float* forces, double& totalEnergy, const fvec4& boxSize, const fvec4& invBoxSize) {
     // Compute the displacement.
 
@@ -537,7 +537,7 @@ void CpuCustomGBForce::calculateOnePairEnergyTerm(int index, int atom1, int atom
         data.energyParamDerivs[i] += data.energyParamDerivExpressions[index][i].evaluate();
 }
 
-void CpuCustomGBForce::calculateChainRuleForces(ThreadData& data, int numAtoms, float* posq, RealOpenMM** atomParameters,
+void CpuCustomGBForce::calculateChainRuleForces(ThreadData& data, int numAtoms, float* posq, double** atomParameters,
         float* forces, const fvec4& boxSize, const fvec4& invBoxSize) {
     if (cutoff) {
         // Loop over all pairs in the neighbor list.
@@ -614,7 +614,7 @@ void CpuCustomGBForce::calculateChainRuleForces(ThreadData& data, int numAtoms,
                 data.energyParamDerivs[k] += dEdV[j][i]*dValuedParam[j][k][i];
 }
 
-void CpuCustomGBForce::calculateOnePairChainRule(int atom1, int atom2, ThreadData& data, float* posq, RealOpenMM** atomParameters,
+void CpuCustomGBForce::calculateOnePairChainRule(int atom1, int atom2, ThreadData& data, float* posq, double** atomParameters,
         float* forces, bool isExcluded, const fvec4& boxSize, const fvec4& invBoxSize) {
     // Compute the displacement.
 

platforms/cpu/src/CpuCustomManyParticleForce.cpp

@@ -88,7 +88,7 @@ CpuCustomManyParticleForce::~CpuCustomManyParticleForce() {
         delete threadData[i];
 }
 
-void CpuCustomManyParticleForce::calculateIxn(AlignedArray<float>& posq, RealOpenMM** particleParameters,
+void CpuCustomManyParticleForce::calculateIxn(AlignedArray<float>& posq, double** particleParameters,
                                                   const map<string, double>& globalParameters, vector<AlignedArray<float> >& threadForce,
                                                   bool includeForces, bool includeEnergy, double& energy) {
     // Record the parameters for the threads.
@@ -180,14 +180,14 @@ void CpuCustomManyParticleForce::threadComputeForce(ThreadPool& threads, int thr
     }
 }
 
-void CpuCustomManyParticleForce::setUseCutoff(RealOpenMM distance) {
+void CpuCustomManyParticleForce::setUseCutoff(double distance) {
     useCutoff = true;
     cutoffDistance = distance;
     if (neighborList == NULL)
         neighborList = new CpuNeighborList(4);
 }
 
-void CpuCustomManyParticleForce::setPeriodic(RealVec* periodicBoxVectors) {
+void CpuCustomManyParticleForce::setPeriodic(Vec3* periodicBoxVectors) {
     assert(useCutoff);
     assert(periodicBoxVectors[0][0] >= 2.0*cutoffDistance);
     assert(periodicBoxVectors[1][1] >= 2.0*cutoffDistance);
@@ -209,7 +209,7 @@ void CpuCustomManyParticleForce::setPeriodic(RealVec* periodicBoxVectors) {
 }
 
 void CpuCustomManyParticleForce::loopOverInteractions(vector<int>& availableParticles, vector<int>& particleSet, int loopIndex, int startIndex,
-                                                          RealOpenMM** particleParameters, float* forces, ThreadData& data, const fvec4& boxSize, const fvec4& invBoxSize) {
+                                                          double** particleParameters, float* forces, ThreadData& data, const fvec4& boxSize, const fvec4& invBoxSize) {
     int numParticles = availableParticles.size();
     double cutoff2 = cutoffDistance*cutoffDistance;
     int checkRange = (centralParticleMode ? 1 : loopIndex);
@@ -243,7 +243,7 @@ void CpuCustomManyParticleForce::loopOverInteractions(vector<int>& availablePart
     }
 }
 
-void CpuCustomManyParticleForce::calculateOneIxn(vector<int>& particleSet, RealOpenMM** particleParameters, float* forces, ThreadData& data, const fvec4& boxSize, const fvec4& invBoxSize) {
+void CpuCustomManyParticleForce::calculateOneIxn(vector<int>& particleSet, double** particleParameters, float* forces, ThreadData& data, const fvec4& boxSize, const fvec4& invBoxSize) {
     // Select the ordering to use for the particles.
     
     vector<int>& permutedParticles = data.permutedParticles;

platforms/cpu/src/CpuCustomNonbondedForce.cpp

@@ -70,7 +70,7 @@ CpuCustomNonbondedForce::~CpuCustomNonbondedForce() {
         delete threadData[i];
 }
 
-void CpuCustomNonbondedForce::setUseCutoff(RealOpenMM distance, const CpuNeighborList& neighbors) {
+void CpuCustomNonbondedForce::setUseCutoff(double distance, const CpuNeighborList& neighbors) {
     cutoff = true;
     cutoffDistance = distance;
     neighborList = &neighbors;
@@ -93,12 +93,12 @@ void CpuCustomNonbondedForce::setInteractionGroups(const vector<pair<set<int>, s
     }
 }
 
-void CpuCustomNonbondedForce::setUseSwitchingFunction(RealOpenMM distance) {
+void CpuCustomNonbondedForce::setUseSwitchingFunction(double distance) {
     useSwitch = true;
     switchingDistance = distance;
 }
 
-void CpuCustomNonbondedForce::setPeriodic(RealVec* periodicBoxVectors) {
+void CpuCustomNonbondedForce::setPeriodic(Vec3* periodicBoxVectors) {
     assert(cutoff);
     assert(periodicBoxVectors[0][0] >= 2.0*cutoffDistance);
     assert(periodicBoxVectors[1][1] >= 2.0*cutoffDistance);
@@ -120,8 +120,8 @@ void CpuCustomNonbondedForce::setPeriodic(RealVec* periodicBoxVectors) {
 }
 
 
-void CpuCustomNonbondedForce::calculatePairIxn(int numberOfAtoms, float* posq, vector<RealVec>& atomCoordinates, RealOpenMM** atomParameters,
-                                             RealOpenMM* fixedParameters, const map<string, double>& globalParameters,
+void CpuCustomNonbondedForce::calculatePairIxn(int numberOfAtoms, float* posq, vector<Vec3>& atomCoordinates, double** atomParameters,
+                                               double* fixedParameters, const map<string, double>& globalParameters,
                                                vector<AlignedArray<float> >& threadForce, bool includeForce, bool includeEnergy, double& totalEnergy, double* energyParamDerivs) {
     // Record the parameters for the threads.
     

platforms/cpu/src/CpuGayBerneForce.cpp

@@ -100,7 +100,7 @@ const vector<set<int> >& CpuGayBerneForce::getExclusions() const {
     return particleExclusions;
 }
 
-RealOpenMM CpuGayBerneForce::calculateForce(const vector<RealVec>& positions, std::vector<RealVec>& forces, std::vector<AlignedArray<float> >& threadForce, RealVec* boxVectors, CpuPlatform::PlatformData& data) {
+double CpuGayBerneForce::calculateForce(const vector<Vec3>& positions, std::vector<Vec3>& forces, std::vector<AlignedArray<float> >& threadForce, Vec3* boxVectors, CpuPlatform::PlatformData& data) {
     if (nonbondedMethod == GayBerneForce::CutoffPeriodic) {
         double minAllowedSize = 1.999999*cutoffDistance;
         if (boxVectors[0][0] < minAllowedSize || boxVectors[1][1] < minAllowedSize || boxVectors[2][2] < minAllowedSize)
@@ -152,10 +152,10 @@ void CpuGayBerneForce::threadComputeForce(ThreadPool& threads, int threadIndex,
     int numThreads = threads.getNumThreads();
     threadEnergy[threadIndex] = 0;
     float* forces = &(*threadForce)[threadIndex][0];
-    vector<RealVec>& torques = threadTorque[threadIndex];
+    vector<Vec3>& torques = threadTorque[threadIndex];
     torques.resize(numParticles);
     for (int i = 0; i < numParticles; i++)
-        torques[i] = RealVec();
+        torques[i] = Vec3();
     double energy = 0.0;
 
     // Compute this thread's subset of interactions.
@@ -172,8 +172,8 @@ void CpuGayBerneForce::threadComputeForce(ThreadPool& threads, int threadIndex,
                     continue;
                 if (particleExclusions[i].find(j) != particleExclusions[i].end())
                     continue; // This interaction will be handled by an exception.
-                RealOpenMM sigma = particles[i].sigmaOver2+particles[j].sigmaOver2;
-                RealOpenMM epsilon = particles[i].sqrtEpsilon*particles[j].sqrtEpsilon;
+                double sigma = particles[i].sigmaOver2+particles[j].sigmaOver2;
+                double epsilon = particles[i].sqrtEpsilon*particles[j].sqrtEpsilon;
                 energy += computeOneInteraction(i, j, sigma, epsilon, positions, forces, torques, boxVectors);
             }
         }
@@ -196,8 +196,8 @@ void CpuGayBerneForce::threadComputeForce(ThreadPool& threads, int threadIndex,
                         int second = blockAtom[k];
                         if (particles[second].sqrtEpsilon == 0.0f)
                             continue;
-                        RealOpenMM sigma = particles[first].sigmaOver2+particles[second].sigmaOver2;
-                        RealOpenMM epsilon = particles[first].sqrtEpsilon*particles[second].sqrtEpsilon;
+                        double sigma = particles[first].sigmaOver2+particles[second].sigmaOver2;
+                        double epsilon = particles[first].sqrtEpsilon*particles[second].sqrtEpsilon;
                         energy += computeOneInteraction(first, second, sigma, epsilon, positions, forces, torques, boxVectors);
                     }
                 }
@@ -223,39 +223,39 @@ void CpuGayBerneForce::threadComputeForce(ThreadPool& threads, int threadIndex,
     threadEnergy[threadIndex] = energy;
 }
 
-void CpuGayBerneForce::computeEllipsoidFrames(const vector<RealVec>& positions) {
+void CpuGayBerneForce::computeEllipsoidFrames(const vector<Vec3>& positions) {
     int numParticles = particles.size();
     for (int particle = 0; particle < numParticles; particle++) {
         ParticleInfo& p = particles[particle];
 
         // Compute the local coordinate system of the ellipsoid;
 
-        RealVec xdir, ydir, zdir;
+        Vec3 xdir, ydir, zdir;
         if (p.xparticle == -1) {
-            xdir = RealVec(1, 0, 0);
-            ydir = RealVec(0, 1, 0);
+            xdir = Vec3(1, 0, 0);
+            ydir = Vec3(0, 1, 0);
         }
         else {
             xdir = positions[particle]-positions[p.xparticle];
-            xdir /= SQRT(xdir.dot(xdir));
+            xdir /= sqrt(xdir.dot(xdir));
             if (p.yparticle == -1) {
                 if (xdir[1] > -0.5 && xdir[1] < 0.5)
-                    ydir = RealVec(0, 1, 0);
+                    ydir = Vec3(0, 1, 0);
                 else
-                    ydir = RealVec(1, 0, 0);
+                    ydir = Vec3(1, 0, 0);
             }
             else
                 ydir = positions[particle]-positions[p.yparticle];
             ydir -= xdir*(xdir.dot(ydir));
-            ydir /= SQRT(ydir.dot(ydir));
+            ydir /= sqrt(ydir.dot(ydir));
         }
         zdir = xdir.cross(ydir);
 
         // Compute matrices we will need later.
 
-        RealOpenMM (&a)[3][3] = A[particle].v;
-        RealOpenMM (&b)[3][3] = B[particle].v;
-        RealOpenMM (&g)[3][3] = G[particle].v;
+        double (&a)[3][3] = A[particle].v;
+        double (&b)[3][3] = B[particle].v;
+        double (&g)[3][3] = G[particle].v;
         a[0][0] = xdir[0];
         a[0][1] = xdir[1];
         a[0][2] = xdir[2];
@@ -265,8 +265,8 @@ void CpuGayBerneForce::computeEllipsoidFrames(const vector<RealVec>& positions)
         a[2][0] = zdir[0];
         a[2][1] = zdir[1];
         a[2][2] = zdir[2];
-        RealVec r2(p.rx*p.rx, p.ry*p.ry, p.rz*p.rz);
-        RealVec e2(1/sqrt(p.ex), 1/sqrt(p.ey), 1/sqrt(p.ez));
+        Vec3 r2(p.rx*p.rx, p.ry*p.ry, p.rz*p.rz);
+        Vec3 e2(1/sqrt(p.ex), 1/sqrt(p.ey), 1/sqrt(p.ez));
         for (int i = 0; i < 3; i++)
             for (int j = 0; j < 3; j++) {
                 b[i][j] = 0;
@@ -279,33 +279,33 @@ void CpuGayBerneForce::computeEllipsoidFrames(const vector<RealVec>& positions)
     }
 }
 
-void CpuGayBerneForce::applyTorques(const vector<RealVec>& positions, vector<RealVec>& forces) {
+void CpuGayBerneForce::applyTorques(const vector<Vec3>& positions, vector<Vec3>& forces) {
     int numParticles = particles.size();
     int numThreads = threadTorque.size();
     for (int particle = 0; particle < numParticles; particle++) {
         ParticleInfo& p = particles[particle];
-        RealVec pos = positions[particle];
+        Vec3 pos = positions[particle];
         if (p.xparticle != -1) {
             // Add up the torques from the individual threads.
             
-            RealVec torque;
+            Vec3 torque;
             for (int i = 0; i < numThreads; i++)
                 torque += threadTorque[i][particle];
             
             // Apply a force to the x particle.
             
-            RealVec dx = positions[p.xparticle]-pos;
+            Vec3 dx = positions[p.xparticle]-pos;
             double dx2 = dx.dot(dx);
-            RealVec f = torque.cross(dx)/dx2;
+            Vec3 f = torque.cross(dx)/dx2;
             forces[p.xparticle] += f;
             forces[particle] -= f;
             if (p.yparticle != -1) {
                 // Apply a force to the y particle.  This is based on the component of the torque
                 // that was not already applied to the x particle.
                 
-                RealVec dy = positions[p.yparticle]-pos;
+                Vec3 dy = positions[p.yparticle]-pos;
                 double dy2 = dy.dot(dy);
-                RealVec torque2 = dx*(torque.dot(dx)/dx2);
+                Vec3 torque2 = dx*(torque.dot(dx)/dx2);
                 f = torque2.cross(dy)/dy2;
                 forces[p.yparticle] += f;
                 forces[particle] -= f;
@@ -314,27 +314,27 @@ void CpuGayBerneForce::applyTorques(const vector<RealVec>& positions, vector<Rea
     }
 }
 
-RealOpenMM CpuGayBerneForce::computeOneInteraction(int particle1, int particle2, RealOpenMM sigma, RealOpenMM epsilon, const RealVec* positions,
-        float* forces, vector<RealVec>& torques, const RealVec* boxVectors) {
+double CpuGayBerneForce::computeOneInteraction(int particle1, int particle2, double sigma, double epsilon, const Vec3* positions,
+        float* forces, vector<Vec3>& torques, const Vec3* boxVectors) {
     // Compute the displacement and check against the cutoff.
 
-    RealOpenMM deltaR[ReferenceForce::LastDeltaRIndex];
+    double deltaR[ReferenceForce::LastDeltaRIndex];
     if (nonbondedMethod == GayBerneForce::CutoffPeriodic)
         ReferenceForce::getDeltaRPeriodic(positions[particle2], positions[particle1], boxVectors, deltaR);
     else
         ReferenceForce::getDeltaR(positions[particle2], positions[particle1], deltaR);
-    RealOpenMM r = deltaR[ReferenceForce::RIndex];
+    double r = deltaR[ReferenceForce::RIndex];
     if (nonbondedMethod != GayBerneForce::NoCutoff && r >= cutoffDistance)
         return 0;
-    RealOpenMM rInv = 1/r;
-    RealVec dr(deltaR[ReferenceForce::XIndex], deltaR[ReferenceForce::YIndex], deltaR[ReferenceForce::ZIndex]);
-    RealVec drUnit = dr*rInv;
+    double rInv = 1/r;
+    Vec3 dr(deltaR[ReferenceForce::XIndex], deltaR[ReferenceForce::YIndex], deltaR[ReferenceForce::ZIndex]);
+    Vec3 drUnit = dr*rInv;
     
     // Compute the switching function.
 
-    RealOpenMM switchValue = 1, switchDeriv = 0;
+    double switchValue = 1, switchDeriv = 0;
     if (useSwitchingFunction && r > switchingDistance) {
-        RealOpenMM t = (r-switchingDistance)/(cutoffDistance-switchingDistance);
+        double t = (r-switchingDistance)/(cutoffDistance-switchingDistance);
         switchValue = 1+t*t*t*(-10+t*(15-t*6));
         switchDeriv = t*t*(-30+t*(60-t*30))/(cutoffDistance-switchingDistance);
     }
@@ -342,11 +342,11 @@ RealOpenMM CpuGayBerneForce::computeOneInteraction(int particle1, int particle2,
     // Interactions between two point particles can be computed more easily.
     
     if (particles[particle1].isPointParticle && particles[particle2].isPointParticle) {
-        RealOpenMM sig = sigma*rInv;
-        RealOpenMM sig2 = sig*sig;
-        RealOpenMM sig6 = sig2*sig2*sig2;
-        RealOpenMM energy = 4*epsilon*(sig6-1)*sig6;
-        RealVec force = drUnit*(switchValue*4*epsilon*(12*sig6 - 6)*sig6*rInv - energy*switchDeriv);
+        double sig = sigma*rInv;
+        double sig2 = sig*sig;
+        double sig6 = sig2*sig2*sig2;
+        double energy = 4*epsilon*(sig6-1)*sig6;
+        Vec3 force = drUnit*(switchValue*4*epsilon*(12*sig6 - 6)*sig6*rInv - energy*switchDeriv);
         forces[4*particle1] += force[0];
         forces[4*particle1+1] += force[1];
         forces[4*particle1+2] += force[2];
@@ -362,31 +362,31 @@ RealOpenMM CpuGayBerneForce::computeOneInteraction(int particle1, int particle2,
     Matrix G12 = G[particle1]+G[particle2];
     Matrix B12inv = B12.inverse();
     Matrix G12inv = G12.inverse();
-    RealOpenMM detG12 = G12.determinant();
+    double detG12 = G12.determinant();
 
     // Estimate the distance between the ellipsoids and compute the first terms needed for the energy.
 
-    RealOpenMM sigma12 = 1/SQRT(0.5*drUnit.dot(G12inv*drUnit));
-    RealOpenMM h12 = r - sigma12;
-    RealOpenMM rho = sigma/(h12+sigma);
-    RealOpenMM rho2 = rho*rho;
-    RealOpenMM rho6 = rho2*rho2*rho2;
-    RealOpenMM u = 4*epsilon*(rho6*rho6-rho6);
-    RealOpenMM eta = SQRT(2*s[particle1]*s[particle2]/detG12);
-    RealOpenMM chi = 2*drUnit.dot(B12inv*drUnit);
+    double sigma12 = 1/sqrt(0.5*drUnit.dot(G12inv*drUnit));
+    double h12 = r - sigma12;
+    double rho = sigma/(h12+sigma);
+    double rho2 = rho*rho;
+    double rho6 = rho2*rho2*rho2;
+    double u = 4*epsilon*(rho6*rho6-rho6);
+    double eta = sqrt(2*s[particle1]*s[particle2]/detG12);
+    double chi = 2*drUnit.dot(B12inv*drUnit);
     chi *= chi;
-    RealOpenMM energy = u*eta*chi;
+    double energy = u*eta*chi;
     
     // Compute the terms needed for the force.
 
-    RealVec kappa = G12inv*dr;
-    RealVec iota = B12inv*dr;
-    RealOpenMM rInv2 = rInv*rInv;
-    RealOpenMM dUSLJdr = 24*epsilon*(2*rho6-1)*rho6*rho/sigma;
-    RealOpenMM temp = 0.5*sigma12*sigma12*sigma12*rInv2;
-    RealVec dudr = (drUnit + (kappa-drUnit*kappa.dot(drUnit))*temp)*dUSLJdr;
-    RealVec dchidr = (iota-drUnit*iota.dot(drUnit))*(-8*rInv2*SQRT(chi));
-    RealVec force = (dchidr*u + dudr*chi)*(eta*switchValue) - drUnit*(energy*switchDeriv);
+    Vec3 kappa = G12inv*dr;
+    Vec3 iota = B12inv*dr;
+    double rInv2 = rInv*rInv;
+    double dUSLJdr = 24*epsilon*(2*rho6-1)*rho6*rho/sigma;
+    double temp = 0.5*sigma12*sigma12*sigma12*rInv2;
+    Vec3 dudr = (drUnit + (kappa-drUnit*kappa.dot(drUnit))*temp)*dUSLJdr;
+    Vec3 dchidr = (iota-drUnit*iota.dot(drUnit))*(-8*rInv2*sqrt(chi));
+    Vec3 force = (dchidr*u + dudr*chi)*(eta*switchValue) - drUnit*(energy*switchDeriv);
     forces[4*particle1] += force[0];
     forces[4*particle1+1] += force[1];
     forces[4*particle1+2] += force[2];
@@ -401,13 +401,13 @@ RealOpenMM CpuGayBerneForce::computeOneInteraction(int particle1, int particle2,
         ParticleInfo& p = particles[particle];
         if (p.isPointParticle)
             continue;
-        RealVec dudq = (kappa*G[particle]).cross(kappa*(temp*dUSLJdr));
-        RealVec dchidq = (iota*B[particle]).cross(iota)*(-4*rInv2);
-        RealOpenMM (&g12)[3][3] = G12.v;
-        RealOpenMM (&a)[3][3] = A[particle].v;
-        RealVec scale = RealVec(p.rx*p.rx, p.ry*p.ry, p.rz*p.rz)*(-0.5*eta/detG12);
+        Vec3 dudq = (kappa*G[particle]).cross(kappa*(temp*dUSLJdr));
+        Vec3 dchidq = (iota*B[particle]).cross(iota)*(-4*rInv2);
+        double (&g12)[3][3] = G12.v;
+        double (&a)[3][3] = A[particle].v;
+        Vec3 scale = Vec3(p.rx*p.rx, p.ry*p.ry, p.rz*p.rz)*(-0.5*eta/detG12);
         Matrix D;
-        RealOpenMM (&d)[3][3] = D.v;
+        double (&d)[3][3] = D.v;
         d[0][0] = scale[0]*(2*a[0][0]*(g12[1][1]*g12[2][2] - g12[1][2]*g12[2][1]) +
                               a[0][2]*(g12[1][2]*g12[0][1] + g12[1][0]*g12[2][1] - g12[1][1]*(g12[0][2] + g12[2][0])) +
                               a[0][1]*(g12[0][2]*g12[2][1] + g12[2][0]*g12[1][2] - g12[2][2]*(g12[0][1] + g12[1][0])));
@@ -435,10 +435,10 @@ RealOpenMM CpuGayBerneForce::computeOneInteraction(int particle1, int particle2,
         d[2][2] = scale[2]*(  a[2][0]*(g12[0][1]*g12[1][2] + g12[2][1]*g12[1][0] - g12[1][1]*(g12[0][2] + g12[2][0])) +
                               a[2][1]*(g12[1][0]*g12[0][2] + g12[2][0]*g12[0][1] - g12[0][0]*(g12[1][2] + g12[2][1])) +
                             2*a[2][2]*(g12[1][1]*g12[0][0] - g12[1][0]*g12[0][1]));
-        RealVec detadq;
+        Vec3 detadq;
         for (int i = 0; i < 3; i++)
-            detadq += RealVec(a[i][0], a[i][1], a[i][2]).cross(RealVec(d[i][0], d[i][1], d[i][2]));
-        RealVec torque = (dchidq*(u*eta) + detadq*(u*chi) + dudq*(eta*chi))*switchValue;
+            detadq += Vec3(a[i][0], a[i][1], a[i][2]).cross(Vec3(d[i][0], d[i][1], d[i][2]));
+        Vec3 torque = (dchidq*(u*eta) + detadq*(u*chi) + dudq*(eta*chi))*switchValue;
         torques[particle] -= torque;
     }
     return switchValue*energy;

platforms/cpu/src/CpuLangevinDynamics.cpp

@@ -29,15 +29,15 @@
 using namespace OpenMM;
 using namespace std;
 
-CpuLangevinDynamics::CpuLangevinDynamics(int numberOfAtoms, RealOpenMM deltaT, RealOpenMM friction, RealOpenMM temperature, ThreadPool& threads, CpuRandom& random) : 
+CpuLangevinDynamics::CpuLangevinDynamics(int numberOfAtoms, double deltaT, double friction, double temperature, ThreadPool& threads, CpuRandom& random) : 
            ReferenceStochasticDynamics(numberOfAtoms, deltaT, friction, temperature), threads(threads), random(random) {
 }
 
 CpuLangevinDynamics::~CpuLangevinDynamics() {
 }
 
-void CpuLangevinDynamics::updatePart1(int numberOfAtoms, vector<RealVec>& atomCoordinates, vector<RealVec>& velocities,
-                                      vector<RealVec>& forces, vector<RealOpenMM>& inverseMasses, vector<RealVec>& xPrime) {
+void CpuLangevinDynamics::updatePart1(int numberOfAtoms, vector<Vec3>& atomCoordinates, vector<Vec3>& velocities,
+                                      vector<Vec3>& forces, vector<double>& inverseMasses, vector<Vec3>& xPrime) {
     // Record the parameters for the threads.
     
     this->numberOfAtoms = numberOfAtoms;
@@ -53,8 +53,8 @@ void CpuLangevinDynamics::updatePart1(int numberOfAtoms, vector<RealVec>& atomCo
     threads.waitForThreads();
 }
 
-void CpuLangevinDynamics::updatePart2(int numberOfAtoms, vector<RealVec>& atomCoordinates, vector<RealVec>& velocities,
-                                      vector<RealVec>& forces, vector<RealOpenMM>& inverseMasses, vector<RealVec>& xPrime) {
+void CpuLangevinDynamics::updatePart2(int numberOfAtoms, vector<Vec3>& atomCoordinates, vector<Vec3>& velocities,
+                                      vector<Vec3>& forces, vector<double>& inverseMasses, vector<Vec3>& xPrime) {
     // Record the parameters for the threads.
     
     this->numberOfAtoms = numberOfAtoms;
@@ -70,8 +70,8 @@ void CpuLangevinDynamics::updatePart2(int numberOfAtoms, vector<RealVec>& atomCo
     threads.waitForThreads();
 }
 
-void CpuLangevinDynamics::updatePart3(int numberOfAtoms, vector<RealVec>& atomCoordinates, vector<RealVec>& velocities,
-                                       vector<RealOpenMM>& inverseMasses, vector<RealVec>& xPrime) {
+void CpuLangevinDynamics::updatePart3(int numberOfAtoms, vector<Vec3>& atomCoordinates, vector<Vec3>& velocities,
+                                       vector<double>& inverseMasses, vector<Vec3>& xPrime) {
     // Record the parameters for the threads.
     
     this->numberOfAtoms = numberOfAtoms;
@@ -87,39 +87,39 @@ void CpuLangevinDynamics::updatePart3(int numberOfAtoms, vector<RealVec>& atomCo
 }
 
 void CpuLangevinDynamics::threadUpdate1(int threadIndex) {
-    RealOpenMM dt = getDeltaT();
-    RealOpenMM friction = getFriction();
-    const RealOpenMM vscale = EXP(-dt*friction);
-    const RealOpenMM fscale = (friction == 0 ? dt : (1-vscale)/friction);
-    const RealOpenMM kT = BOLTZ*getTemperature();
-    const RealOpenMM noisescale = SQRT(kT*(1-vscale*vscale));
+    double dt = getDeltaT();
+    double friction = getFriction();
+    const double vscale = exp(-dt*friction);
+    const double fscale = (friction == 0 ? dt : (1-vscale)/friction);
+    const double kT = BOLTZ*getTemperature();
+    const double noisescale = sqrt(kT*(1-vscale*vscale));
     int start = threadIndex*numberOfAtoms/threads.getNumThreads();
     int end = (threadIndex+1)*numberOfAtoms/threads.getNumThreads();
 
     for (int i = start; i < end; i++) {
         if (inverseMasses[i] != 0.0) {
-            RealOpenMM sqrtInvMass = SQRT(inverseMasses[i]);
-            RealVec noise(random.getGaussianRandom(threadIndex), random.getGaussianRandom(threadIndex), random.getGaussianRandom(threadIndex));
+            double sqrtInvMass = sqrt(inverseMasses[i]);
+            Vec3 noise(random.getGaussianRandom(threadIndex), random.getGaussianRandom(threadIndex), random.getGaussianRandom(threadIndex));
             velocities[i]  = velocities[i]*vscale + forces[i]*(fscale*inverseMasses[i]) + noise*(noisescale*sqrtInvMass);
         }
    }
 }
 
 void CpuLangevinDynamics::threadUpdate2(int threadIndex) {
-    const RealOpenMM dt = getDeltaT();
+    const double dt = getDeltaT();
     int start = threadIndex*numberOfAtoms/threads.getNumThreads();
     int end = (threadIndex+1)*numberOfAtoms/threads.getNumThreads();
 
     for (int i = start; i < end; i++) {
         if (inverseMasses[i] != 0.0) {
-            RealOpenMM sqrtInvMass = SQRT(inverseMasses[i]);
+            double sqrtInvMass = sqrt(inverseMasses[i]);
             xPrime[i] = atomCoordinates[i]+velocities[i]*dt;
         }
    }
 }
 
 void CpuLangevinDynamics::threadUpdate3(int threadIndex) {
-   const RealOpenMM invStepSize = 1.0/getDeltaT();
+   const double invStepSize = 1.0/getDeltaT();
     int start = threadIndex*numberOfAtoms/threads.getNumThreads();
     int end = (threadIndex+1)*numberOfAtoms/threads.getNumThreads();
 

platforms/cpu/src/CpuNeighborList.cpp

@@ -59,7 +59,7 @@ public:
  */
 class CpuNeighborList::Voxels {
 public:
-    Voxels(int blockSize, float vsy, float vsz, float miny, float maxy, float minz, float maxz, const RealVec* boxVectors, bool usePeriodic) :
+    Voxels(int blockSize, float vsy, float vsz, float miny, float maxy, float minz, float maxz, const Vec3* boxVectors, bool usePeriodic) :
             blockSize(blockSize), voxelSizeY(vsy), voxelSizeZ(vsz), miny(miny), maxy(maxy), minz(minz), maxz(maxz), usePeriodic(usePeriodic) {
         for (int i = 0; i < 3; i++)
             for (int j = 0; j < 3; j++)
@@ -413,7 +413,7 @@ CpuNeighborList::CpuNeighborList(int blockSize) : blockSize(blockSize) {
 }
 
 void CpuNeighborList::computeNeighborList(int numAtoms, const AlignedArray<float>& atomLocations, const vector<set<int> >& exclusions,
-            const RealVec* periodicBoxVectors, bool usePeriodic, float maxDistance, ThreadPool& threads) {
+            const Vec3* periodicBoxVectors, bool usePeriodic, float maxDistance, ThreadPool& threads) {
     int numBlocks = (numAtoms+blockSize-1)/blockSize;
     blockNeighbors.resize(numBlocks);
     blockExclusions.resize(numBlocks);