Merge pull request #797 from peastman/triclinic

C++ libraries support triclinic boxes

docs-source/usersguide/theory.rst

@@ -1261,6 +1261,61 @@ Other Features
 ##############
 
 
+Periodic Boundary Conditions
+****************************
+
+Many Force objects support periodic boundary conditions.  They act as if space
+were tiled with infinitely repeating copies of the system, then compute the
+forces acting on a single copy based on the infinite periodic copies.  In most
+(but not all) cases, they apply a cutoff so that each particle only interacts
+with a single copy of each other particle.
+
+OpenMM supports triclinic periodic boxes.  This means the periodicity is defined
+by three vectors, :math:`\mathbf{a}`\ , :math:`\mathbf{b}`\ , and
+:math:`\mathbf{c}`\ .  Given a particle position, the infinite periodic copies
+of that particle are generated by adding vectors of the form
+:math:`i \mathbf{a}+j \mathbf{b}+k \mathbf{c}`\ , where :math:`i`\ ,
+:math:`j`\ , and :math:`k` are arbitrary integers.
+
+The periodic box vectors must be chosen to satisfy certain requirements.
+Roughly speaking, :math:`\mathbf{a}`\ , :math:`\mathbf{b}`\ , and
+:math:`\mathbf{c}` need to "mostly" correspond to the x, y, and z axes.  They
+must have the form
+
+.. math::
+   \mathbf{a} = (a_x, 0, 0)
+
+   \mathbf{b} = (b_x, b_y, 0)
+
+   \mathbf{c} = (c_x, c_y, c_z)
+
+It is always possible to put the box vectors into this form by rotating the
+system until :math:`\mathbf{a}` is parallel to x and :math:`\mathbf{b}` lies in
+the xy plane.
+
+Furthermore, they must obey the following constraints:
+
+.. math::
+   a_x > 0, b_y > 0, c_z > 0
+
+   a_x \ge 2 |b_x|
+
+   a_x \ge 2 |c_x|
+
+   b_y \ge 2 |c_y|
+
+This effectively requires the box vectors to be specified in a particular
+reduced form.  By forming combinations of box vectors (a process known as
+"lattice reduction"), it is always possible to put them in this form without
+changing the periodic system they represent.
+
+These requirements have an important consequence: the periodic unit cell can
+always be treated as an axis-aligned rectangular box of size
+:math:`(a_x, b_y, c_z)`\ .  The remaining non-zero elements of the box vectors
+cause the repeating copies of the system to be staggered relative to each other,
+but they do not affect the shape or size of each copy.  The volume of the unit
+cell is simply given by :math:`a_x b_y c_z`\ .
+
 LocalEnergyMinimizer
 ********************
 

olla/include/openmm/kernels.h

@@ -1225,10 +1225,10 @@ public:
      * Begin computing the force and energy.
      *
      * @param io                  an object that coordinates data transfer
-     * @param periodicBoxSize  the size of the periodic box (measured in nm)
+     * @param periodicBoxVectors  the vectors defining the periodic box (measured in nm)
      * @param includeEnergy       true if potential energy should be computed
      */
-    virtual void beginComputation(IO& io, Vec3 periodicBoxSize, bool includeEnergy) = 0;
+    virtual void beginComputation(IO& io, const Vec3* periodicBoxVectors, bool includeEnergy) = 0;
     /**
      * Finish computing the force and energy.
      * 

openmmapi/include/openmm/Context.h

@@ -182,8 +182,9 @@ public:
      * Set the vectors defining the axes of the periodic box (measured in nm).  They will affect
      * any Force that uses periodic boundary conditions.
      *
-     * Currently, only rectangular boxes are supported.  This means that a, b, and c must be aligned with the
-     * x, y, and z axes respectively.  Future releases may support arbitrary triclinic boxes.
+     * Triclinic boxes are supported, but the vectors must satisfy certain requirements.  In particular,
+     * a must point in the x direction, b must point "mostly" in the y direction, and c must point "mostly"
+     * in the z direction.  See the documentation for details.
      *
      * @param a      the vector defining the first edge of the periodic box
      * @param b      the vector defining the second edge of the periodic box

openmmapi/include/openmm/System.h

@@ -203,9 +203,6 @@ public:
      * created Context will have its box vectors set to these.  They will affect
      * any Force added to the System that uses periodic boundary conditions.
      *
-     * Currently, only rectangular boxes are supported.  This means that a, b, and c must be aligned with the
-     * x, y, and z axes respectively.  Future releases may support arbitrary triclinic boxes.
-     *
      * @param a      on exit, this contains the vector defining the first edge of the periodic box
      * @param b      on exit, this contains the vector defining the second edge of the periodic box
      * @param c      on exit, this contains the vector defining the third edge of the periodic box
@@ -216,8 +213,9 @@ public:
      * created Context will have its box vectors set to these.  They will affect
      * any Force added to the System that uses periodic boundary conditions.
      *
-     * Currently, only rectangular boxes are supported.  This means that a, b, and c must be aligned with the
-     * x, y, and z axes respectively.  Future releases may support arbitrary triclinic boxes.
+     * Triclinic boxes are supported, but the vectors must satisfy certain requirements.  In particular,
+     * a must point in the x direction, b must point "mostly" in the y direction, and c must point "mostly"
+     * in the z direction.  See the documentation for details.
      *
      * @param a      the vector defining the first edge of the periodic box
      * @param b      the vector defining the second edge of the periodic box

openmmapi/include/openmm/internal/ContextImpl.h

@@ -142,9 +142,6 @@ public:
      * Get the vectors defining the axes of the periodic box (measured in nm).  They will affect
      * any Force that uses periodic boundary conditions.
      *
-     * Currently, only rectangular boxes are supported.  This means that a, b, and c must be aligned with the
-     * x, y, and z axes respectively.  Future releases may support arbitrary triclinic boxes.
-     *
      * @param a      the vector defining the first edge of the periodic box
      * @param b      the vector defining the second edge of the periodic box
      * @param c      the vector defining the third edge of the periodic box
@@ -154,8 +151,9 @@ public:
      * Set the vectors defining the axes of the periodic box (measured in nm).  They will affect
      * any Force that uses periodic boundary conditions.
      *
-     * Currently, only rectangular boxes are supported.  This means that a, b, and c must be aligned with the
-     * x, y, and z axes respectively.  Future releases may support arbitrary triclinic boxes.
+     * Triclinic boxes are supported, but the vectors must satisfy certain requirements.  In particular,
+     * a must point in the x direction, b must point "mostly" in the y direction, and c must point "mostly"
+     * in the z direction.  See the documentation for details.
      *
      * @param a      the vector defining the first edge of the periodic box
      * @param b      the vector defining the second edge of the periodic box

openmmapi/src/ContextImpl.cpp

@@ -40,6 +40,7 @@
 #include "openmm/VirtualSite.h"
 #include "openmm/Context.h"
 #include <algorithm>
+#include <cmath>
 #include <iostream>
 #include <map>
 #include <utility>
@@ -235,10 +236,10 @@ void ContextImpl::getPeriodicBoxVectors(Vec3& a, Vec3& b, Vec3& c) {
 void ContextImpl::setPeriodicBoxVectors(const Vec3& a, const Vec3& b, const Vec3& c) {
     if (a[1] != 0.0 || a[2] != 0.0)
         throw OpenMMException("First periodic box vector must be parallel to x.");
-    if (b[0] != 0.0 || b[2] != 0.0)
-        throw OpenMMException("Second periodic box vector must be parallel to y.");
-    if (c[0] != 0.0 || c[1] != 0.0)
-        throw OpenMMException("Third periodic box vector must be parallel to z.");
+    if (b[2] != 0.0)
+        throw OpenMMException("Second periodic box vector must be in the x-y plane.");
+    if (a[0] <= 0.0 || b[1] <= 0.0 || c[2] <= 0.0 || a[0] < 2*fabs(b[0]) || a[0] < 2*fabs(c[0]) || b[1] < 2*fabs(c[1]))
+        throw OpenMMException("Periodic box vectors must be in reduced form.");
     updateStateDataKernel.getAs<UpdateStateDataKernel>().setPeriodicBoxVectors(*this, a, b, c);
 }
 

openmmapi/src/MonteCarloAnisotropicBarostatImpl.cpp

@@ -112,7 +112,9 @@ void MonteCarloAnisotropicBarostatImpl::updateContextState(ContextImpl& context)
     Vec3 lengthScale(1.0, 1.0, 1.0);
     lengthScale[axis] = newVolume/volume;
     kernel.getAs<ApplyMonteCarloBarostatKernel>().scaleCoordinates(context, lengthScale[0], lengthScale[1], lengthScale[2]);
-    context.getOwner().setPeriodicBoxVectors(box[0]*lengthScale[0], box[1]*lengthScale[1], box[2]*lengthScale[2]);
+    context.getOwner().setPeriodicBoxVectors(Vec3(box[0][0]*lengthScale[0], box[0][1]*lengthScale[1], box[0][2]*lengthScale[2]),
+                                             Vec3(box[1][0]*lengthScale[0], box[1][1]*lengthScale[1], box[1][2]*lengthScale[2]),
+                                             Vec3(box[2][0]*lengthScale[0], box[2][1]*lengthScale[1], box[2][2]*lengthScale[2]));
     
     // Compute the energy of the modified system.
     

openmmapi/src/MonteCarloMembraneBarostatImpl.cpp

@@ -113,7 +113,9 @@ void MonteCarloMembraneBarostatImpl::updateContextState(ContextImpl& context) {
     }
     double deltaArea = box[0][0]*lengthScale[0]*box[1][1]*lengthScale[1] - box[0][0]*box[1][1];
     kernel.getAs<ApplyMonteCarloBarostatKernel>().scaleCoordinates(context, lengthScale[0], lengthScale[1], lengthScale[2]);
-    context.getOwner().setPeriodicBoxVectors(box[0]*lengthScale[0], box[1]*lengthScale[1], box[2]*lengthScale[2]);
+    context.getOwner().setPeriodicBoxVectors(Vec3(box[0][0]*lengthScale[0], box[0][1]*lengthScale[1], box[0][2]*lengthScale[2]),
+                                             Vec3(box[1][0]*lengthScale[0], box[1][1]*lengthScale[1], box[1][2]*lengthScale[2]),
+                                             Vec3(box[2][0]*lengthScale[0], box[2][1]*lengthScale[1], box[2][2]*lengthScale[2]));
     
     // Compute the energy of the modified system.
     

openmmapi/src/NonbondedForceImpl.cpp

@@ -6,7 +6,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2008-2014 Stanford University and the Authors.      *
+ * Portions copyright (c) 2008-2015 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -98,6 +98,8 @@ void NonbondedForceImpl::initialize(ContextImpl& context) {
         double cutoff = owner.getCutoffDistance();
         if (cutoff > 0.5*boxVectors[0][0] || cutoff > 0.5*boxVectors[1][1] || cutoff > 0.5*boxVectors[2][2])
             throw OpenMMException("NonbondedForce: The cutoff distance cannot be greater than half the periodic box size.");
+        if (owner.getNonbondedMethod() == NonbondedForce::Ewald && (boxVectors[1][0] != 0.0 || boxVectors[2][0] != 0.0 || boxVectors[2][1] != 0))
+            throw OpenMMException("NonbondedForce: Ewald is not supported with non-rectangular boxes.  Use PME instead.");
     }
     kernel.getAs<CalcNonbondedForceKernel>().initialize(context.getSystem(), owner);
 }

openmmapi/src/System.cpp

@@ -34,6 +34,7 @@
 #include "openmm/System.h"
 #include "openmm/VirtualSite.h"
 #include "openmm/internal/AssertionUtilities.h"
+#include <cmath>
 
 using namespace OpenMM;
 
@@ -111,10 +112,10 @@ void System::getDefaultPeriodicBoxVectors(Vec3& a, Vec3& b, Vec3& c) const {
 void System::setDefaultPeriodicBoxVectors(const Vec3& a, const Vec3& b, const Vec3& c) {
     if (a[1] != 0.0 || a[2] != 0.0)
         throw OpenMMException("First periodic box vector must be parallel to x.");
-    if (b[0] != 0.0 || b[2] != 0.0)
-        throw OpenMMException("Second periodic box vector must be parallel to y.");
-    if (c[0] != 0.0 || c[1] != 0.0)
-        throw OpenMMException("Third periodic box vector must be parallel to z.");
+    if (b[2] != 0.0)
+        throw OpenMMException("Second periodic box vector must be in the x-y plane.");
+    if (a[0] <= 0.0 || b[1] <= 0.0 || c[2] <= 0.0 || a[0] < 2*fabs(b[0]) || a[0] < 2*fabs(c[0]) || b[1] < 2*fabs(c[1]))
+        throw OpenMMException("Periodic box vectors must be in reduced form.");
     periodicBoxVectors[0] = a;
     periodicBoxVectors[1] = b;
     periodicBoxVectors[2] = c;

platforms/cpu/include/CpuCustomManyParticleForce.h

@@ -51,9 +51,11 @@ private:
     class ComputeForceTask;
     class ThreadData;
     int numParticles, numParticlesPerSet, numPerParticleParameters, numTypes;
-    bool useCutoff, usePeriodic, centralParticleMode;
+    bool useCutoff, usePeriodic, triclinic, centralParticleMode;
     RealOpenMM cutoffDistance;
-    RealOpenMM periodicBoxSize[3];
+    float recipBoxSize[3];
+    RealVec periodicBoxVectors[3];
+    AlignedArray<fvec4> periodicBoxVec4;
     CpuNeighborList* neighborList;
     ThreadPool& threads;
     std::vector<std::set<int> > exclusions;
@@ -138,9 +140,9 @@ public:
      * already been set, and the smallest side of the periodic box is at least twice the cutoff
      * distance.
      * 
-     * @param boxSize    the X, Y, and Z widths of the periodic box
+     * @param periodicBoxVectors    the vectors defining the periodic box
      */
-    void setPeriodic(OpenMM::RealVec& boxSize);
+    void setPeriodic(RealVec* periodicBoxVectors);
 
     /**
      * Calculate the interaction.

platforms/cpu/include/CpuCustomNonbondedForce.h

@@ -95,11 +95,11 @@ class CpuCustomNonbondedForce {
          already been set, and the smallest side of the periodic box is at least twice the cutoff
          distance.
 
-         @param boxSize             the X, Y, and Z widths of the periodic box
+         @param periodicBoxVectors    the vectors defining the periodic box
 
          --------------------------------------------------------------------------------------- */
 
-      void setPeriodic(OpenMM::RealVec& boxSize);
+      void setPeriodic(RealVec* periodicBoxVectors);
 
       /**---------------------------------------------------------------------------------------
 
@@ -127,8 +127,11 @@ private:
     bool cutoff;
     bool useSwitch;
     bool periodic;
+    bool triclinic;
     const CpuNeighborList* neighborList;
-    RealOpenMM periodicBoxSize[3];
+    float recipBoxSize[3];
+    RealVec periodicBoxVectors[3];
+    AlignedArray<fvec4> periodicBoxVec4;
     RealOpenMM cutoffDistance, switchingDistance;
     ThreadPool& threads;
     const std::vector<std::set<int> > exclusions;

platforms/cpu/include/CpuNeighborList.h

@@ -33,6 +33,7 @@
  * -------------------------------------------------------------------------- */
 
 #include "AlignedArray.h"
+#include "RealVec.h"
 #include "windowsExportCpu.h"
 #include "openmm/internal/ThreadPool.h"
 #include <set>
@@ -47,7 +48,7 @@ public:
     class Voxels;
     CpuNeighborList(int blockSize);
     void computeNeighborList(int numAtoms, const AlignedArray<float>& atomLocations, const std::vector<std::set<int> >& exclusions,
-            const float* periodicBoxSize, bool usePeriodic, float maxDistance, ThreadPool& threads);
+            const RealVec* periodicBoxVectors, bool usePeriodic, float maxDistance, ThreadPool& threads);
     int getNumBlocks() const;
     const std::vector<int>& getSortedAtoms() const;
     const std::vector<int>& getBlockNeighbors(int blockIndex) const;
@@ -68,7 +69,7 @@ private:
     Voxels* voxels;
     const std::vector<std::set<int> >* exclusions;
     const float* atomLocations;
-    const float* periodicBoxSize;
+    RealVec periodicBoxVectors[3];
     int numAtoms;
     bool usePeriodic;
     float maxDistance;

platforms/cpu/include/CpuNonbondedForce.h

@@ -83,11 +83,11 @@ class CpuNonbondedForce {
          already been set, and the smallest side of the periodic box is at least twice the cutoff
          distance.
       
-         @param boxSize             the X, Y, and Z widths of the periodic box
+         @param periodicBoxVectors    the vectors defining the periodic box
       
          --------------------------------------------------------------------------------------- */
       
-      void setPeriodic(float* periodicBoxSize);
+      void setPeriodic(RealVec* periodicBoxVectors);
        
       /**---------------------------------------------------------------------------------------
       
@@ -161,11 +161,14 @@ protected:
         bool cutoff;
         bool useSwitch;
         bool periodic;
+        bool triclinic;
         bool ewald;
         bool pme;
         bool tableIsValid;
         const CpuNeighborList* neighborList;
-        float periodicBoxSize[3];
+        float recipBoxSize[3];
+        RealVec periodicBoxVectors[3];
+        AlignedArray<fvec4> periodicBoxVec4;
         float cutoffDistance, switchingDistance;
         float krf, crf;
         float alphaEwald;

platforms/cpu/include/CpuNonbondedForceVec4.h

 
-/* Portions copyright (c) 2006-2013 Stanford University and Simbios.
+/* Portions copyright (c) 2006-2014 Stanford University and Simbios.
  * Contributors: Pande Group
  *
  * Permission is hereby granted, free of charge, to any person obtaining
@@ -53,6 +53,12 @@ protected:
           
       void calculateBlockIxn(int blockIndex, float* forces, double* totalEnergy, const fvec4& boxSize, const fvec4& invBoxSize);
 
+      /**
+       * Templatized implementation of calculateBlockIxn.
+       */
+      template <bool TRICLINIC>
+      void calculateBlockIxnImpl(int blockIndex, float* forces, double* totalEnergy, const fvec4& boxSize, const fvec4& invBoxSize);
+            
       /**---------------------------------------------------------------------------------------
       
          Calculate all the interactions for one atom block.
@@ -65,10 +71,17 @@ protected:
           
       void calculateBlockEwaldIxn(int blockIndex, float* forces, double* totalEnergy, const fvec4& boxSize, const fvec4& invBoxSize);
 
+      /**
+       * Templatized implementation of calculateBlockEwaldIxn.
+       */
+      template <bool TRICLINIC>
+      void calculateBlockEwaldIxnImpl(int blockIndex, float* forces, double* totalEnergy, const fvec4& boxSize, const fvec4& invBoxSize);
+
       /**
        * Compute the displacement and squared distance between a collection of points, optionally using
        * periodic boundary conditions.
        */
+      template <bool TRICLINIC>
       void getDeltaR(const float* posI, const fvec4& x, const fvec4& y, const fvec4& z, fvec4& dx, fvec4& dy, fvec4& dz, fvec4& r2, bool periodic, const fvec4& boxSize, const fvec4& invBoxSize) const;
 
       /**

platforms/cpu/include/CpuNonbondedForceVec8.h

 
-/* Portions copyright (c) 2006-2013 Stanford University and Simbios.
+/* Portions copyright (c) 2006-2014 Stanford University and Simbios.
  * Contributors: Pande Group
  *
  * Permission is hereby granted, free of charge, to any person obtaining
@@ -52,6 +52,12 @@ protected:
           
       void calculateBlockIxn(int blockIndex, float* forces, double* totalEnergy, const fvec4& boxSize, const fvec4& invBoxSize);
       
+      /**
+       * Templatized implementation of calculateBlockIxn.
+       */
+      template <bool TRICLINIC>
+      void calculateBlockIxnImpl(int blockIndex, float* forces, double* totalEnergy, const fvec4& boxSize, const fvec4& invBoxSize);
+            
       /**---------------------------------------------------------------------------------------
       
          Calculate all the interactions for one atom block.
@@ -64,10 +70,17 @@ protected:
           
       void calculateBlockEwaldIxn(int blockIndex, float* forces, double* totalEnergy, const fvec4& boxSize, const fvec4& invBoxSize);
 
+      /**
+       * Templatized implementation of calculateBlockEwaldIxn.
+       */
+      template <bool TRICLINIC>
+      void calculateBlockEwaldIxnImpl(int blockIndex, float* forces, double* totalEnergy, const fvec4& boxSize, const fvec4& invBoxSize);
+
       /**
        * Compute the displacement and squared distance between a collection of points, optionally using
        * periodic boundary conditions.
        */
+      template <bool TRICLINIC>
       void getDeltaR(const float* posI, const fvec8& x, const fvec8& y, const fvec8& z, fvec8& dx, fvec8& dy, fvec8& dz, fvec8& r2, bool periodic, const fvec4& boxSize, const fvec4& invBoxSize) const;
 
       /**

platforms/cpu/src/CpuCustomManyParticleForce.cpp

@@ -122,8 +122,7 @@ void CpuCustomManyParticleForce::calculateIxn(AlignedArray<float>& posq, RealOpe
         particleNeighbors.resize(numParticles);
         for (int i = 0; i < numParticles; i++)
             particleNeighbors[i].clear();
-        float boxSizeFloat[] = {(float) periodicBoxSize[0], (float) periodicBoxSize[1], (float) periodicBoxSize[2]};
-        neighborList->computeNeighborList(numParticles, posq, exclusions, boxSizeFloat, usePeriodic, cutoffDistance, threads);
+        neighborList->computeNeighborList(numParticles, posq, exclusions, periodicBoxVectors, usePeriodic, cutoffDistance, threads);
         for (int blockIndex = 0; blockIndex < neighborList->getNumBlocks(); blockIndex++) {
             const vector<int>& neighbors = neighborList->getBlockNeighbors(blockIndex);
             const vector<char>& exclusions = neighborList->getBlockExclusions(blockIndex);
@@ -159,8 +158,8 @@ void CpuCustomManyParticleForce::calculateIxn(AlignedArray<float>& posq, RealOpe
 
 void CpuCustomManyParticleForce::threadComputeForce(ThreadPool& threads, int threadIndex) {
     vector<int> particleIndices(numParticlesPerSet);
-    fvec4 boxSize(periodicBoxSize[0], periodicBoxSize[1], periodicBoxSize[2], 0);
-    fvec4 invBoxSize((1/periodicBoxSize[0]), (1/periodicBoxSize[1]), (1/periodicBoxSize[2]), 0);
+    fvec4 boxSize(periodicBoxVectors[0][0], periodicBoxVectors[1][1], periodicBoxVectors[2][2], 0);
+    fvec4 invBoxSize(recipBoxSize[0], recipBoxSize[1], recipBoxSize[2], 0);
     float* forces = &(*threadForce)[threadIndex][0];
     ThreadData& data = *threadData[threadIndex];
     data.energy = 0;
@@ -201,15 +200,25 @@ void CpuCustomManyParticleForce::setUseCutoff(RealOpenMM distance) {
         neighborList = new CpuNeighborList(4);
 }
 
-void CpuCustomManyParticleForce::setPeriodic(RealVec& boxSize) {
-    assert(useCutoff);
-    assert(boxSize[0] >= 2.0*cutoffDistance);
-    assert(boxSize[1] >= 2.0*cutoffDistance);
-    assert(boxSize[2] >= 2.0*cutoffDistance);
+void CpuCustomManyParticleForce::setPeriodic(RealVec* periodicBoxVectors) {
+    assert(cutoff);
+    assert(periodicBoxVectors[0][0] >= 2.0*cutoffDistance);
+    assert(periodicBoxVectors[1][1] >= 2.0*cutoffDistance);
+    assert(periodicBoxVectors[2][2] >= 2.0*cutoffDistance);
     usePeriodic = true;
-    periodicBoxSize[0] = boxSize[0];
-    periodicBoxSize[1] = boxSize[1];
-    periodicBoxSize[2] = boxSize[2];
+    this->periodicBoxVectors[0] = periodicBoxVectors[0];
+    this->periodicBoxVectors[1] = periodicBoxVectors[1];
+    this->periodicBoxVectors[2] = periodicBoxVectors[2];
+    recipBoxSize[0] = (float) (1.0/periodicBoxVectors[0][0]);
+    recipBoxSize[1] = (float) (1.0/periodicBoxVectors[1][1]);
+    recipBoxSize[2] = (float) (1.0/periodicBoxVectors[2][2]);
+    periodicBoxVec4.resize(3);
+    periodicBoxVec4[0] = fvec4(periodicBoxVectors[0][0], periodicBoxVectors[0][1], periodicBoxVectors[0][2], 0);
+    periodicBoxVec4[1] = fvec4(periodicBoxVectors[1][0], periodicBoxVectors[1][1], periodicBoxVectors[1][2], 0);
+    periodicBoxVec4[2] = fvec4(periodicBoxVectors[2][0], periodicBoxVectors[2][1], periodicBoxVectors[2][2], 0);
+    triclinic = (periodicBoxVectors[0][1] != 0.0 || periodicBoxVectors[0][2] != 0.0 ||
+                 periodicBoxVectors[1][0] != 0.0 || periodicBoxVectors[1][2] != 0.0 ||
+                 periodicBoxVectors[2][0] != 0.0 || periodicBoxVectors[2][1] != 0.0);
 }
 
 void CpuCustomManyParticleForce::loopOverInteractions(vector<int>& availableParticles, vector<int>& particleSet, int loopIndex, int startIndex,
@@ -394,9 +403,16 @@ void CpuCustomManyParticleForce::calculateOneIxn(vector<int>& particleSet, RealO
 void CpuCustomManyParticleForce::computeDelta(const fvec4& posI, const fvec4& posJ, fvec4& deltaR, float& r2, const fvec4& boxSize, const fvec4& invBoxSize) const {
     deltaR = posJ-posI;
     if (usePeriodic) {
+        if (triclinic) {
+            deltaR -= periodicBoxVec4[2]*floorf(deltaR[2]*recipBoxSize[2]+0.5f);
+            deltaR -= periodicBoxVec4[1]*floorf(deltaR[1]*recipBoxSize[1]+0.5f);
+            deltaR -= periodicBoxVec4[0]*floorf(deltaR[0]*recipBoxSize[0]+0.5f);
+        }
+        else {
             fvec4 base = round(deltaR*invBoxSize)*boxSize;
             deltaR = deltaR-base;
         }
+    }
     r2 = dot3(deltaR, deltaR);
 }
 

platforms/cpu/src/CpuCustomNonbondedForce.cpp

@@ -98,15 +98,25 @@ void CpuCustomNonbondedForce::setUseSwitchingFunction(RealOpenMM distance) {
     switchingDistance = distance;
 }
 
-void CpuCustomNonbondedForce::setPeriodic(RealVec& boxSize) {
+void CpuCustomNonbondedForce::setPeriodic(RealVec* periodicBoxVectors) {
     assert(cutoff);
-    assert(boxSize[0] >= 2.0*cutoffDistance);
-    assert(boxSize[1] >= 2.0*cutoffDistance);
-    assert(boxSize[2] >= 2.0*cutoffDistance);
+    assert(periodicBoxVectors[0][0] >= 2.0*cutoffDistance);
+    assert(periodicBoxVectors[1][1] >= 2.0*cutoffDistance);
+    assert(periodicBoxVectors[2][2] >= 2.0*cutoffDistance);
     periodic = true;
-    periodicBoxSize[0] = boxSize[0];
-    periodicBoxSize[1] = boxSize[1];
-    periodicBoxSize[2] = boxSize[2];
+    this->periodicBoxVectors[0] = periodicBoxVectors[0];
+    this->periodicBoxVectors[1] = periodicBoxVectors[1];
+    this->periodicBoxVectors[2] = periodicBoxVectors[2];
+    recipBoxSize[0] = (float) (1.0/periodicBoxVectors[0][0]);
+    recipBoxSize[1] = (float) (1.0/periodicBoxVectors[1][1]);
+    recipBoxSize[2] = (float) (1.0/periodicBoxVectors[2][2]);
+    periodicBoxVec4.resize(3);
+    periodicBoxVec4[0] = fvec4(periodicBoxVectors[0][0], periodicBoxVectors[0][1], periodicBoxVectors[0][2], 0);
+    periodicBoxVec4[1] = fvec4(periodicBoxVectors[1][0], periodicBoxVectors[1][1], periodicBoxVectors[1][2], 0);
+    periodicBoxVec4[2] = fvec4(periodicBoxVectors[2][0], periodicBoxVectors[2][1], periodicBoxVectors[2][2], 0);
+    triclinic = (periodicBoxVectors[0][1] != 0.0 || periodicBoxVectors[0][2] != 0.0 ||
+                 periodicBoxVectors[1][0] != 0.0 || periodicBoxVectors[1][2] != 0.0 ||
+                 periodicBoxVectors[2][0] != 0.0 || periodicBoxVectors[2][1] != 0.0);
 }
 
 
@@ -155,8 +165,8 @@ void CpuCustomNonbondedForce::threadComputeForce(ThreadPool& threads, int thread
         ReferenceForce::setVariable(ReferenceForce::getVariablePointer(data.energyExpression, iter->first), iter->second);
         ReferenceForce::setVariable(ReferenceForce::getVariablePointer(data.forceExpression, iter->first), iter->second);
     }
-    fvec4 boxSize(periodicBoxSize[0], periodicBoxSize[1], periodicBoxSize[2], 0);
-    fvec4 invBoxSize((1/periodicBoxSize[0]), (1/periodicBoxSize[1]), (1/periodicBoxSize[2]), 0);
+    fvec4 boxSize(periodicBoxVectors[0][0], periodicBoxVectors[1][1], periodicBoxVectors[2][2], 0);
+    fvec4 invBoxSize(recipBoxSize[0], recipBoxSize[1], recipBoxSize[2], 0);
     if (groupInteractions.size() > 0) {
         // The user has specified interaction groups, so compute only the requested interactions.
         
@@ -266,8 +276,15 @@ void CpuCustomNonbondedForce::calculateOneIxn(int ii, int jj, ThreadData& data,
 void CpuCustomNonbondedForce::getDeltaR(const fvec4& posI, const fvec4& posJ, fvec4& deltaR, float& r2, const fvec4& boxSize, const fvec4& invBoxSize) const {
     deltaR = posJ-posI;
     if (periodic) {
+        if (triclinic) {
+            deltaR -= periodicBoxVec4[2]*floorf(deltaR[2]*recipBoxSize[2]+0.5f);
+            deltaR -= periodicBoxVec4[1]*floorf(deltaR[1]*recipBoxSize[1]+0.5f);
+            deltaR -= periodicBoxVec4[0]*floorf(deltaR[0]*recipBoxSize[0]+0.5f);
+        }
+        else {
             fvec4 base = round(deltaR*invBoxSize)*boxSize;
             deltaR = deltaR-base;
         }
+    }
     r2 = dot3(deltaR, deltaR);
 }

platforms/cpu/src/CpuKernels.cpp

@@ -73,6 +73,11 @@ static RealVec& extractBoxSize(ContextImpl& context) {
     return *(RealVec*) data->periodicBoxSize;
 }
 
+static RealVec* extractBoxVectors(ContextImpl& context) {
+    ReferencePlatform::PlatformData* data = reinterpret_cast<ReferencePlatform::PlatformData*>(context.getPlatformData());
+    return (RealVec*) data->periodicBoxVectors;
+}
+
 static ReferenceConstraints& extractConstraints(ContextImpl& context) {
     ReferencePlatform::PlatformData* data = reinterpret_cast<ReferencePlatform::PlatformData*>(context.getPlatformData());
     return *(ReferenceConstraints*) data->constraints;
@@ -147,19 +152,36 @@ public:
 
         AlignedArray<float>& posq = data.posq;
         vector<RealVec>& posData = extractPositions(context);
-        RealVec boxSize = extractBoxSize(context);
-        double invBoxSize[3] = {1/boxSize[0], 1/boxSize[1], 1/boxSize[2]};
+        RealVec* boxVectors = extractBoxVectors(context);
+        double boxSize[3] = {boxVectors[0][0], boxVectors[1][1], boxVectors[2][2]};
+        double invBoxSize[3] = {1/boxVectors[0][0], 1/boxVectors[1][1], 1/boxVectors[2][2]};
+        bool triclinic = (boxVectors[0][1] != 0 || boxVectors[0][2] != 0 || boxVectors[1][0] != 0 || boxVectors[1][2] != 0 || boxVectors[2][0] != 0 || boxVectors[2][1] != 0);
         int numParticles = context.getSystem().getNumParticles();
         int numThreads = threads.getNumThreads();
         int start = threadIndex*numParticles/numThreads;
         int end = (threadIndex+1)*numParticles/numThreads;
-        if (data.isPeriodic)
-            for (int i = start; i < end; i++)
+        if (data.isPeriodic) {
+            if (triclinic) {
+                for (int i = start; i < end; i++) {
+                    RealVec pos = posData[i];
+                    pos -= boxVectors[2]*floor(pos[2]*invBoxSize[2]);
+                    pos -= boxVectors[1]*floor(pos[1]*invBoxSize[1]);
+                    pos -= boxVectors[0]*floor(pos[0]*invBoxSize[0]);
+                    posq[4*i] = (float) pos[0];
+                    posq[4*i+1] = (float) pos[1];
+                    posq[4*i+2] = (float) pos[2];
+                }
+            }
+            else {
+                for (int i = start; i < end; i++) {
                     for (int j = 0; j < 3; j++) {
                         RealOpenMM x = posData[i][j];
                         double base = floor(x*invBoxSize[j])*boxSize[j];
                         posq[4*i+j] = (float) (x-base);
                     }
+                }
+            }
+        }
         else
             for (int i = start; i < end; i++) {
                 posq[4*i] = (float) posData[i][0];
@@ -499,8 +521,7 @@ double CpuCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeFo
     AlignedArray<float>& posq = data.posq;
     vector<RealVec>& posData = extractPositions(context);
     vector<RealVec>& forceData = extractForces(context);
-    RealVec boxSize = extractBoxSize(context);
-    float floatBoxSize[3] = {(float) boxSize[0], (float) boxSize[1], (float) boxSize[2]};
+    RealVec* boxVectors = extractBoxVectors(context);
     double energy = (includeReciprocal ? ewaldSelfEnergy : 0.0);
     bool ewald  = (nonbondedMethod == Ewald);
     bool pme  = (nonbondedMethod == PME);
@@ -546,16 +567,17 @@ double CpuCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeFo
                 }
         }
         if (needRecompute) {
-            neighborList->computeNeighborList(numParticles, posq, exclusions, floatBoxSize, data.isPeriodic, nonbondedCutoff+padding, data.threads);
+            neighborList->computeNeighborList(numParticles, posq, exclusions, boxVectors, data.isPeriodic, nonbondedCutoff+padding, data.threads);
             lastPositions = posData;
         }
         nonbonded->setUseCutoff(nonbondedCutoff, *neighborList, rfDielectric);
     }
     if (data.isPeriodic) {
+        RealVec* boxVectors = extractBoxVectors(context);
         double minAllowedSize = 1.999999*nonbondedCutoff;
-        if (boxSize[0] < minAllowedSize || boxSize[1] < minAllowedSize || boxSize[2] < minAllowedSize)
+        if (boxVectors[0][0] < minAllowedSize || boxVectors[1][1] < minAllowedSize || boxVectors[2][2] < minAllowedSize)
             throw OpenMMException("The periodic box size has decreased to less than twice the nonbonded cutoff.");
-        nonbonded->setPeriodic(floatBoxSize);
+        nonbonded->setPeriodic(boxVectors);
     }
     if (ewald)
         nonbonded->setUseEwald(ewaldAlpha, kmax[0], kmax[1], kmax[2]);
@@ -569,8 +591,8 @@ double CpuCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeFo
     if (includeReciprocal) {
         if (useOptimizedPme) {
             PmeIO io(&posq[0], &data.threadForce[0][0], numParticles);
-            Vec3 periodicBoxSize(boxSize[0], boxSize[1], boxSize[2]);
-            optimizedPme.getAs<CalcPmeReciprocalForceKernel>().beginComputation(io, periodicBoxSize, includeEnergy);
+            Vec3 periodicBoxVectors[3] = {boxVectors[0], boxVectors[1], boxVectors[2]};
+            optimizedPme.getAs<CalcPmeReciprocalForceKernel>().beginComputation(io, periodicBoxVectors, includeEnergy);
             nonbondedEnergy += optimizedPme.getAs<CalcPmeReciprocalForceKernel>().finishComputation(io);
         }
         else
@@ -582,7 +604,7 @@ double CpuCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeFo
         ReferenceLJCoulomb14 nonbonded14;
         refBondForce.calculateForce(num14, bonded14IndexArray, posData, bonded14ParamArray, forceData, includeEnergy ? &energy : NULL, nonbonded14);
         if (data.isPeriodic)
-            energy += dispersionCoefficient/(boxSize[0]*boxSize[1]*boxSize[2]);
+            energy += dispersionCoefficient/(boxVectors[0][0]*boxVectors[1][1]*boxVectors[2][2]);
     }
     return energy;
 }
@@ -736,19 +758,18 @@ void CpuCalcCustomNonbondedForceKernel::initialize(const System& system, const C
 double CpuCalcCustomNonbondedForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
     vector<RealVec>& posData = extractPositions(context);
     vector<RealVec>& forceData = extractForces(context);
-    RealVec& box = extractBoxSize(context);
-    float floatBoxSize[3] = {(float) box[0], (float) box[1], (float) box[2]};
+    RealVec* boxVectors = extractBoxVectors(context);
     double energy = 0;
     bool periodic = (nonbondedMethod == CutoffPeriodic);
     if (nonbondedMethod != NoCutoff) {
-        neighborList->computeNeighborList(numParticles, data.posq, exclusions, floatBoxSize, data.isPeriodic, nonbondedCutoff, data.threads);
+        neighborList->computeNeighborList(numParticles, data.posq, exclusions, boxVectors, data.isPeriodic, nonbondedCutoff, data.threads);
         nonbonded->setUseCutoff(nonbondedCutoff, *neighborList);
     }
     if (periodic) {
         double minAllowedSize = 2*nonbondedCutoff;
-        if (box[0] < minAllowedSize || box[1] < minAllowedSize || box[2] < minAllowedSize)
+        if (boxVectors[0][0] < minAllowedSize || boxVectors[1][1] < minAllowedSize || boxVectors[2][2] < minAllowedSize)
             throw OpenMMException("The periodic box size has decreased to less than twice the nonbonded cutoff.");
-        nonbonded->setPeriodic(box);
+        nonbonded->setPeriodic(boxVectors);
     }
     bool globalParamsChanged = false;
     for (int i = 0; i < (int) globalParameterNames.size(); i++) {
@@ -767,7 +788,7 @@ double CpuCalcCustomNonbondedForceKernel::execute(ContextImpl& context, bool inc
         longRangeCoefficient = CustomNonbondedForceImpl::calcLongRangeCorrection(*forceCopy, context.getOwner());
         hasInitializedLongRangeCorrection = true;
     }
-    energy += longRangeCoefficient/(box[0]*box[1]*box[2]);
+    energy += longRangeCoefficient/(boxVectors[0][0]*boxVectors[1][1]*boxVectors[2][2]);
     return energy;
 }
 
@@ -975,13 +996,12 @@ void CpuCalcCustomGBForceKernel::initialize(const System& system, const CustomGB
 double CpuCalcCustomGBForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
     vector<RealVec>& forceData = extractForces(context);
     RealOpenMM energy = 0;
-    RealVec& box = extractBoxSize(context);
-    float floatBoxSize[3] = {(float) box[0], (float) box[1], (float) box[2]};
+    RealVec* boxVectors = extractBoxVectors(context);
     if (data.isPeriodic)
         ixn->setPeriodic(extractBoxSize(context));
     if (nonbondedMethod != NoCutoff) {
         vector<set<int> > noExclusions(numParticles);
-        neighborList->computeNeighborList(numParticles, data.posq, exclusions, floatBoxSize, data.isPeriodic, nonbondedCutoff, data.threads);
+        neighborList->computeNeighborList(numParticles, data.posq, exclusions, boxVectors, data.isPeriodic, nonbondedCutoff, data.threads);
         ixn->setUseCutoff(nonbondedCutoff, *neighborList);
     }
     map<string, double> globalParameters;
@@ -1038,6 +1058,7 @@ void CpuCalcCustomManyParticleForceKernel::initialize(const System& system, cons
     ixn = new CpuCustomManyParticleForce(force, data.threads);
     nonbondedMethod = CalcCustomManyParticleForceKernel::NonbondedMethod(force.getNonbondedMethod());
     cutoffDistance = force.getCutoffDistance();
+    data.isPeriodic = (nonbondedMethod == CutoffPeriodic);
 }
 
 double CpuCalcCustomManyParticleForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
@@ -1045,11 +1066,11 @@ double CpuCalcCustomManyParticleForceKernel::execute(ContextImpl& context, bool
     for (int i = 0; i < (int) globalParameterNames.size(); i++)
         globalParameters[globalParameterNames[i]] = context.getParameter(globalParameterNames[i]);
     if (nonbondedMethod == CutoffPeriodic) {
-        RealVec& box = extractBoxSize(context);
+        RealVec* boxVectors = extractBoxVectors(context);
         double minAllowedSize = 2*cutoffDistance;
-        if (box[0] < minAllowedSize || box[1] < minAllowedSize || box[2] < minAllowedSize)
+        if (boxVectors[0][0] < minAllowedSize || boxVectors[1][1] < minAllowedSize || boxVectors[2][2] < minAllowedSize)
             throw OpenMMException("The periodic box size has decreased to less than twice the nonbonded cutoff.");
-        ixn->setPeriodic(box);
+        ixn->setPeriodic(boxVectors);
     }
     double energy = 0;
     ixn->calculateIxn(data.posq, particleParamArray, globalParameters, data.threadForce, includeForces, includeEnergy, energy);