Merge branch 'master' into gbn-chk

platforms/opencl/src/kernels/findInteractingBlocks.cl

@@ -5,15 +5,15 @@
 /**
  * Find a bounding box for the atoms in each block.
  */
-__kernel void findBlockBounds(int numAtoms, real4 periodicBoxSize, real4 invPeriodicBoxSize, __global const real4* restrict posq,
-        __global real4* restrict blockCenter, __global real4* restrict blockBoundingBox, __global int* restrict rebuildNeighborList,
+__kernel void findBlockBounds(int numAtoms, real4 periodicBoxSize, real4 invPeriodicBoxSize, real4 periodicBoxVecX, real4 periodicBoxVecY, real4 periodicBoxVecZ,
+        __global const real4* restrict posq, __global real4* restrict blockCenter, __global real4* restrict blockBoundingBox, __global int* restrict rebuildNeighborList,
         __global real2* restrict sortedBlocks) {
     int index = get_global_id(0);
     int base = index*TILE_SIZE;
     while (base < numAtoms) {
         real4 pos = posq[base];
 #ifdef USE_PERIODIC
-        pos.xyz -= floor(pos.xyz*invPeriodicBoxSize.xyz)*periodicBoxSize.xyz;
+        APPLY_PERIODIC_TO_POS(pos)
 #endif
         real4 minPos = pos;
         real4 maxPos = pos;
@@ -22,7 +22,7 @@ __kernel void findBlockBounds(int numAtoms, real4 periodicBoxSize, real4 invPeri
             pos = posq[i];
 #ifdef USE_PERIODIC
             real4 center = 0.5f*(maxPos+minPos);
-            pos.xyz -= floor((pos.xyz-center.xyz)*invPeriodicBoxSize.xyz+0.5f)*periodicBoxSize.xyz;
+            APPLY_PERIODIC_TO_POS_WITH_CENTER(pos, center)
 #endif
             minPos = min(minPos, pos);
             maxPos = max(maxPos, pos);
@@ -65,9 +65,10 @@ __kernel void sortBoxData(__global const real2* restrict sortedBlock, __global c
     }
 }
 
-__kernel void findBlocksWithInteractions(real4 periodicBoxSize, real4 invPeriodicBoxSize, __global unsigned int* restrict interactionCount,
-        __global int* restrict interactingTiles, __global unsigned int* restrict interactingAtoms, __global const real4* restrict posq, unsigned int maxTiles, unsigned int startBlockIndex,
-        unsigned int numBlocks, __global real2* restrict sortedBlocks, __global const real4* restrict sortedBlockCenter, __global const real4* restrict sortedBlockBoundingBox,
+__kernel void findBlocksWithInteractions(real4 periodicBoxSize, real4 invPeriodicBoxSize, real4 periodicBoxVecX, real4 periodicBoxVecY, real4 periodicBoxVecZ,
+        __global unsigned int* restrict interactionCount, __global int* restrict interactingTiles, __global unsigned int* restrict interactingAtoms,
+        __global const real4* restrict posq, unsigned int maxTiles, unsigned int startBlockIndex, unsigned int numBlocks, __global real2* restrict sortedBlocks,
+        __global const real4* restrict sortedBlockCenter, __global const real4* restrict sortedBlockBoundingBox,
         __global const unsigned int* restrict exclusionIndices, __global const unsigned int* restrict exclusionRowIndices, __global real4* restrict oldPositions,
         __global const int* restrict rebuildNeighborList) {
 
@@ -108,7 +109,7 @@ __kernel void findBlocksWithInteractions(real4 periodicBoxSize, real4 invPeriodi
             // The box is small enough that we can just translate all the atoms into a single periodic
             // box, then skip having to apply periodic boundary conditions later.
             
-            pos1.xyz -= floor((pos1.xyz-blockCenterX.xyz)*invPeriodicBoxSize.xyz+0.5f)*periodicBoxSize.xyz;
+            APPLY_PERIODIC_TO_POS_WITH_CENTER(pos1, blockCenterX)
         }
 #endif
         posBuffer[get_local_id(0)] = pos1;
@@ -136,7 +137,7 @@ __kernel void findBlocksWithInteractions(real4 periodicBoxSize, real4 invPeriodi
                 real4 blockSizeY = (block2 < NUM_BLOCKS ? sortedBlockBoundingBox[block2] : (real4) (0));
                 real4 blockDelta = blockCenterX-blockCenterY;
 #ifdef USE_PERIODIC
-                blockDelta.xyz -= floor(blockDelta.xyz*invPeriodicBoxSize.xyz+0.5f)*periodicBoxSize.xyz;
+                APPLY_PERIODIC_TO_DELTA(blockDelta)
 #endif
                 blockDelta.x = max((real) 0, fabs(blockDelta.x)-blockSizeX.x-blockSizeY.x);
                 blockDelta.y = max((real) 0, fabs(blockDelta.y)-blockSizeX.y-blockSizeY.y);
@@ -166,7 +167,7 @@ __kernel void findBlocksWithInteractions(real4 periodicBoxSize, real4 invPeriodi
                     real3 pos2 = posq[atom2].xyz;
 #ifdef USE_PERIODIC
                     if (singlePeriodicCopy)
-                        pos2.xyz -= floor((pos2.xyz-blockCenterX.xyz)*invPeriodicBoxSize.xyz+0.5f)*periodicBoxSize.xyz;
+                        APPLY_PERIODIC_TO_POS_WITH_CENTER(pos2, blockCenterX)
 #endif
                     bool interacts = false;
                     if (atom2 < NUM_ATOMS) {
@@ -174,7 +175,7 @@ __kernel void findBlocksWithInteractions(real4 periodicBoxSize, real4 invPeriodi
                         if (!singlePeriodicCopy) {
                             for (int j = 0; j < TILE_SIZE; j++) {
                                 real3 delta = pos2-posBuffer[warpStart+j];
-                                delta.xyz -= floor(delta.xyz*invPeriodicBoxSize.xyz+0.5f)*periodicBoxSize.xyz;
+                                APPLY_PERIODIC_TO_DELTA(delta)
                                 interacts |= (delta.x*delta.x+delta.y*delta.y+delta.z*delta.z < PADDED_CUTOFF_SQUARED);
                             }
                         }

platforms/opencl/src/kernels/gbsaObc.cl

@@ -22,7 +22,8 @@ __kernel void computeBornSum(
         __global const real4* restrict posq, __global const float2* restrict global_params,
 #ifdef USE_CUTOFF
         __global const int* restrict tiles, __global const unsigned int* restrict interactionCount, real4 periodicBoxSize, real4 invPeriodicBoxSize, 
-        unsigned int maxTiles, __global const real4* restrict blockCenter, __global const real4* restrict blockSize, __global const int* restrict interactingAtoms,
+        real4 periodicBoxVecX, real4 periodicBoxVecY, real4 periodicBoxVecZ, unsigned int maxTiles, __global const real4* restrict blockCenter,
+        __global const real4* restrict blockSize, __global const int* restrict interactingAtoms,
 #else
         unsigned int numTiles,
 #endif
@@ -58,7 +59,7 @@ __kernel void computeBornSum(
             for (unsigned int j = 0; j < TILE_SIZE; j++) {
                 real4 delta = (real4) (localData[tbx+j].x-posq1.x, localData[tbx+j].y-posq1.y, localData[tbx+j].z-posq1.z, 0);
 #ifdef USE_PERIODIC
-                delta.xyz -= floor(delta.xyz*invPeriodicBoxSize.xyz+0.5f)*periodicBoxSize.xyz;
+                APPLY_PERIODIC_TO_DELTA(delta)
 #endif
                 real r2 = delta.x*delta.x + delta.y*delta.y + delta.z*delta.z;
 #ifdef USE_CUTOFF
@@ -105,7 +106,7 @@ __kernel void computeBornSum(
             for (j = 0; j < TILE_SIZE; j++) {
                 real4 delta = (real4) (localData[tbx+tj].x-posq1.x, localData[tbx+tj].y-posq1.y, localData[tbx+tj].z-posq1.z, 0);
 #ifdef USE_PERIODIC
-                delta.xyz -= floor(delta.xyz*invPeriodicBoxSize.xyz+0.5f)*periodicBoxSize.xyz;
+                APPLY_PERIODIC_TO_DELTA(delta)
 #endif
                 real r2 = delta.x*delta.x + delta.y*delta.y + delta.z*delta.z;
 #ifdef USE_CUTOFF
@@ -256,10 +257,8 @@ __kernel void computeBornSum(
                 // box, then skip having to apply periodic boundary conditions later.
 
                 real4 blockCenterX = blockCenter[x];
-                posq1.xyz -= floor((posq1.xyz-blockCenterX.xyz)*invPeriodicBoxSize.xyz+0.5f)*periodicBoxSize.xyz;
-                localData[get_local_id(0)].x -= floor((localData[get_local_id(0)].x-blockCenterX.x)*invPeriodicBoxSize.x+0.5f)*periodicBoxSize.x;
-                localData[get_local_id(0)].y -= floor((localData[get_local_id(0)].y-blockCenterX.y)*invPeriodicBoxSize.y+0.5f)*periodicBoxSize.y;
-                localData[get_local_id(0)].z -= floor((localData[get_local_id(0)].z-blockCenterX.z)*invPeriodicBoxSize.z+0.5f)*periodicBoxSize.z;
+                APPLY_PERIODIC_TO_POS_WITH_CENTER(posq1, blockCenterX)
+                APPLY_PERIODIC_TO_POS_WITH_CENTER(localData[get_local_id(0)], blockCenterX)
                 SYNC_WARPS;
                 unsigned int tj = tgx;
                 for (j = 0; j < TILE_SIZE; j++) {
@@ -307,7 +306,7 @@ __kernel void computeBornSum(
                 for (j = 0; j < TILE_SIZE; j++) {
                     real4 delta = (real4) (localData[tbx+tj].x-posq1.x, localData[tbx+tj].y-posq1.y, localData[tbx+tj].z-posq1.z, 0);
 #ifdef USE_PERIODIC
-                    delta.xyz -= floor(delta.xyz*invPeriodicBoxSize.xyz+0.5f)*periodicBoxSize.xyz;
+                    APPLY_PERIODIC_TO_DELTA(delta)
 #endif
                     real r2 = delta.x*delta.x + delta.y*delta.y + delta.z*delta.z;
                     int atom2 = atomIndices[tbx+tj];
@@ -391,7 +390,8 @@ __kernel void computeGBSAForce1(
         __global real* restrict energyBuffer, __global const real4* restrict posq, __global const real* restrict global_bornRadii,
 #ifdef USE_CUTOFF
         __global const int* restrict tiles, __global const unsigned int* restrict interactionCount, real4 periodicBoxSize, real4 invPeriodicBoxSize, 
-        unsigned int maxTiles, __global const real4* restrict blockCenter, __global const real4* restrict blockSize, __global const int* restrict interactingAtoms,
+        real4 periodicBoxVecX, real4 periodicBoxVecY, real4 periodicBoxVecZ, unsigned int maxTiles, __global const real4* restrict blockCenter,
+        __global const real4* restrict blockSize, __global const int* restrict interactingAtoms,
 #else
         unsigned int numTiles,
 #endif
@@ -430,7 +430,7 @@ __kernel void computeGBSAForce1(
                     real4 posq2 = (real4) (localData[tbx+j].x, localData[tbx+j].y, localData[tbx+j].z, localData[tbx+j].q);
                     real4 delta = (real4) (posq2.xyz - posq1.xyz, 0);
 #ifdef USE_PERIODIC
-                    delta.xyz -= floor(delta.xyz*invPeriodicBoxSize.xyz+0.5f)*periodicBoxSize.xyz;
+                    APPLY_PERIODIC_TO_DELTA(delta)
 #endif
                     real r2 = delta.x*delta.x + delta.y*delta.y + delta.z*delta.z;
 #ifdef USE_CUTOFF
@@ -485,7 +485,7 @@ __kernel void computeGBSAForce1(
                     real4 posq2 = (real4) (localData[tbx+tj].x, localData[tbx+tj].y, localData[tbx+tj].z, localData[tbx+tj].q);
                     real4 delta = (real4) (posq2.xyz - posq1.xyz, 0);
 #ifdef USE_PERIODIC
-                    delta.xyz -= floor(delta.xyz*invPeriodicBoxSize.xyz+0.5f)*periodicBoxSize.xyz;
+                    APPLY_PERIODIC_TO_DELTA(delta)
 #endif
                     real r2 = delta.x*delta.x + delta.y*delta.y + delta.z*delta.z;
 #ifdef USE_CUTOFF
@@ -645,10 +645,8 @@ __kernel void computeGBSAForce1(
                 // box, then skip having to apply periodic boundary conditions later.
 
                 real4 blockCenterX = blockCenter[x];
-                posq1.xyz -= floor((posq1.xyz-blockCenterX.xyz)*invPeriodicBoxSize.xyz+0.5f)*periodicBoxSize.xyz;
-                localData[get_local_id(0)].x -= floor((localData[get_local_id(0)].x-blockCenterX.x)*invPeriodicBoxSize.x+0.5f)*periodicBoxSize.x;
-                localData[get_local_id(0)].y -= floor((localData[get_local_id(0)].y-blockCenterX.y)*invPeriodicBoxSize.y+0.5f)*periodicBoxSize.y;
-                localData[get_local_id(0)].z -= floor((localData[get_local_id(0)].z-blockCenterX.z)*invPeriodicBoxSize.z+0.5f)*periodicBoxSize.z;
+                APPLY_PERIODIC_TO_POS_WITH_CENTER(posq1, blockCenterX)
+                APPLY_PERIODIC_TO_POS_WITH_CENTER(localData[get_local_id(0)], blockCenterX)
                 SYNC_WARPS;
                 unsigned int tj = tgx;
                 for (j = 0; j < TILE_SIZE; j++) {
@@ -700,7 +698,7 @@ __kernel void computeGBSAForce1(
                         real4 posq2 = (real4) (localData[tbx+tj].x, localData[tbx+tj].y, localData[tbx+tj].z, localData[tbx+tj].q);
                         real4 delta = (real4) (posq2.xyz - posq1.xyz, 0);
 #ifdef USE_PERIODIC
-                        delta.xyz -= floor(delta.xyz*invPeriodicBoxSize.xyz+0.5f)*periodicBoxSize.xyz;
+                        APPLY_PERIODIC_TO_DELTA(delta)
 #endif
                         real r2 = delta.x*delta.x + delta.y*delta.y + delta.z*delta.z;
 #ifdef USE_CUTOFF

platforms/opencl/src/kernels/monteCarloBarostat.cl

@@ -2,7 +2,8 @@
  * Scale the particle positions with each axis independent.
  */
 
-__kernel void scalePositions(float scaleX, float scaleY, float scaleZ, int numMolecules, real4 periodicBoxSize, real4 invPeriodicBoxSize, __global real4* restrict posq,
+__kernel void scalePositions(float scaleX, float scaleY, float scaleZ, int numMolecules, real4 periodicBoxSize, real4 invPeriodicBoxSize,
+        real4 periodicBoxVecX, real4 periodicBoxVecY, real4 periodicBoxVecZ, __global real4* restrict posq,
         __global const int* restrict moleculeAtoms, __global const int* restrict moleculeStartIndex) {
     for (int index = get_global_id(0); index < numMolecules; index += get_global_size(0)) {
         int first = moleculeStartIndex[index];
@@ -11,19 +12,17 @@ __kernel void scalePositions(float scaleX, float scaleY, float scaleZ, int numMo
 
         // Find the center of each molecule.
 
-        real4 center = (real4) 0;
+        real3 center = (real3) 0;
         for (int atom = first; atom < last; atom++)
-            center += posq[moleculeAtoms[atom]];
+            center += posq[moleculeAtoms[atom]].xyz;
         center /= (real) numAtoms;
 
         // Move it into the first periodic box.
 
-        int xcell = (int) floor(center.x*invPeriodicBoxSize.x);
-        int ycell = (int) floor(center.y*invPeriodicBoxSize.y);
-        int zcell = (int) floor(center.z*invPeriodicBoxSize.z);
-        real4 delta = (real4) (xcell*periodicBoxSize.x, ycell*periodicBoxSize.y, zcell*periodicBoxSize.z, 0);
-        real4 scaleXYZ = (real4) (scaleX, scaleY, scaleZ, 1);
-        center -= delta;
+        real3 oldCenter = center;
+        APPLY_PERIODIC_TO_POS(center)
+        real3 delta = oldCenter-center;;
+        real3 scaleXYZ = (real3) (scaleX, scaleY, scaleZ);
 
         // Now scale the position of the molecule center.
 

platforms/opencl/src/kernels/nonbonded.cl

@@ -26,7 +26,8 @@ __kernel void computeNonbonded(
         __global const ushort2* restrict exclusionTiles, unsigned int startTileIndex, unsigned int numTileIndices
 #ifdef USE_CUTOFF
         , __global const int* restrict tiles, __global const unsigned int* restrict interactionCount, real4 periodicBoxSize, real4 invPeriodicBoxSize, 
-        unsigned int maxTiles, __global const real4* restrict blockCenter, __global const real4* restrict blockSize, __global const int* restrict interactingAtoms
+        real4 periodicBoxVecX, real4 periodicBoxVecY, real4 periodicBoxVecZ, unsigned int maxTiles, __global const real4* restrict blockCenter,
+        __global const real4* restrict blockSize, __global const int* restrict interactingAtoms
 #endif
         PARAMETER_ARGUMENTS) {
     const unsigned int totalWarps = get_global_size(0)/TILE_SIZE;
@@ -67,7 +68,7 @@ __kernel void computeNonbonded(
                 real4 posq2 = (real4) (localData[atom2].x, localData[atom2].y, localData[atom2].z, localData[atom2].q);
                 real4 delta = (real4) (posq2.xyz - posq1.xyz, 0);
 #ifdef USE_PERIODIC
-                delta.xyz -= floor(delta.xyz*invPeriodicBoxSize.xyz+0.5f)*periodicBoxSize.xyz;
+                APPLY_PERIODIC_TO_DELTA(delta)
 #endif
                 real r2 = delta.x*delta.x + delta.y*delta.y + delta.z*delta.z;
                 real invR = RSQRT(r2);
@@ -121,7 +122,7 @@ __kernel void computeNonbonded(
                 real4 posq2 = (real4) (localData[atom2].x, localData[atom2].y, localData[atom2].z, localData[atom2].q);
                 real4 delta = (real4) (posq2.xyz - posq1.xyz, 0);
 #ifdef USE_PERIODIC
-                delta.xyz -= floor(delta.xyz*invPeriodicBoxSize.xyz+0.5f)*periodicBoxSize.xyz;
+                APPLY_PERIODIC_TO_DELTA(delta)
 #endif
                 real r2 = delta.x*delta.x + delta.y*delta.y + delta.z*delta.z;
 #ifdef PRUNE_BY_CUTOFF
@@ -289,10 +290,8 @@ __kernel void computeNonbonded(
                 // box, then skip having to apply periodic boundary conditions later.
 
                 real4 blockCenterX = blockCenter[x];
-                posq1.xyz -= floor((posq1.xyz-blockCenterX.xyz)*invPeriodicBoxSize.xyz+0.5f)*periodicBoxSize.xyz;
-                localData[localAtomIndex].x -= floor((localData[localAtomIndex].x-blockCenterX.x)*invPeriodicBoxSize.x+0.5f)*periodicBoxSize.x;
-                localData[localAtomIndex].y -= floor((localData[localAtomIndex].y-blockCenterX.y)*invPeriodicBoxSize.y+0.5f)*periodicBoxSize.y;
-                localData[localAtomIndex].z -= floor((localData[localAtomIndex].z-blockCenterX.z)*invPeriodicBoxSize.z+0.5f)*periodicBoxSize.z;
+                APPLY_PERIODIC_TO_POS_WITH_CENTER(posq1, blockCenterX)
+                APPLY_PERIODIC_TO_POS_WITH_CENTER(localData[localAtomIndex], blockCenterX)
                 SYNC_WARPS;
                 unsigned int tj = tgx;
                 for (j = 0; j < TILE_SIZE; j++) {
@@ -349,7 +348,7 @@ __kernel void computeNonbonded(
                     real4 posq2 = (real4) (localData[atom2].x, localData[atom2].y, localData[atom2].z, localData[atom2].q);
                     real4 delta = (real4) (posq2.xyz - posq1.xyz, 0);
 #ifdef USE_PERIODIC
-                    delta.xyz -= floor(delta.xyz*invPeriodicBoxSize.xyz+0.5f)*periodicBoxSize.xyz;
+                    APPLY_PERIODIC_TO_DELTA(delta)
 #endif
                     real r2 = delta.x*delta.x + delta.y*delta.y + delta.z*delta.z;
 #ifdef PRUNE_BY_CUTOFF

platforms/opencl/src/kernels/pme.cl

 __kernel void updateBsplines(__global const real4* restrict posq, __global real4* restrict pmeBsplineTheta, __local real4* restrict bsplinesCache,
-        __global int2* restrict pmeAtomGridIndex, real4 periodicBoxSize, real4 invPeriodicBoxSize) {
+        __global int2* restrict pmeAtomGridIndex, real4 periodicBoxSize, real4 recipBoxVecX, real4 recipBoxVecY, real4 recipBoxVecZ) {
     const real4 scale = 1/(real) (PME_ORDER-1);
     for (int i = get_global_id(0); i < NUM_ATOMS; i += get_global_size(0)) {
         __local real4* data = &bsplinesCache[get_local_id(0)*PME_ORDER];
         real4 pos = posq[i];
-        pos.x -= floor(pos.x*invPeriodicBoxSize.x)*periodicBoxSize.x;
-        pos.y -= floor(pos.y*invPeriodicBoxSize.y)*periodicBoxSize.y;
-        pos.z -= floor(pos.z*invPeriodicBoxSize.z)*periodicBoxSize.z;
-        real4 t = (real4) ((pos.x*invPeriodicBoxSize.x)*GRID_SIZE_X,
-                             (pos.y*invPeriodicBoxSize.y)*GRID_SIZE_Y,
-                             (pos.z*invPeriodicBoxSize.z)*GRID_SIZE_Z, 0.0f);
+        real3 t = (real3) (pos.x*recipBoxVecX.x+pos.y*recipBoxVecY.x+pos.z*recipBoxVecZ.x,
+                           pos.y*recipBoxVecY.y+pos.z*recipBoxVecZ.y,
+                           pos.z*recipBoxVecZ.z);
+        t.x = (t.x-floor(t.x))*GRID_SIZE_X;
+        t.y = (t.y-floor(t.y))*GRID_SIZE_Y;
+        t.z = (t.z-floor(t.z))*GRID_SIZE_Z;
         real4 dr = (real4) (t.x-(int) t.x, t.y-(int) t.y, t.z-(int) t.z, 0.0f);
         int4 gridIndex = (int4) (((int) t.x) % GRID_SIZE_X,
                                  ((int) t.y) % GRID_SIZE_Y,
@@ -41,7 +41,7 @@ __kernel void updateBsplines(__global const real4* restrict posq, __global real4
 /**
  * For each grid point, find the range of sorted atoms associated with that point.
  */
-__kernel void findAtomRangeForGrid(__global int2* restrict pmeAtomGridIndex, __global int* restrict pmeAtomRange, __global const real4* restrict posq, real4 periodicBoxSize, real4 invPeriodicBoxSize) {
+__kernel void findAtomRangeForGrid(__global int2* restrict pmeAtomGridIndex, __global int* restrict pmeAtomRange, __global const real4* restrict posq) {
     int start = (NUM_ATOMS*get_global_id(0))/get_global_size(0);
     int end = (NUM_ATOMS*(get_global_id(0)+1))/get_global_size(0);
     int last = (start == 0 ? -1 : pmeAtomGridIndex[start-1].y);
@@ -68,13 +68,13 @@ __kernel void findAtomRangeForGrid(__global int2* restrict pmeAtomGridIndex, __g
  * The grid index won't be needed again.  Reuse that component to hold the z index, thus saving
  * some work in the charge spreading kernel.
  */
-__kernel void recordZIndex(__global int2* restrict pmeAtomGridIndex, __global const real4* restrict posq, real4 periodicBoxSize, real4 invPeriodicBoxSize) {
+__kernel void recordZIndex(__global int2* restrict pmeAtomGridIndex, __global const real4* restrict posq, real4 periodicBoxSize, real4 recipBoxVecZ) {
     int start = (NUM_ATOMS*get_global_id(0))/get_global_size(0);
     int end = (NUM_ATOMS*(get_global_id(0)+1))/get_global_size(0);
     for (int i = start; i < end; ++i) {
         real posz = posq[pmeAtomGridIndex[i].x].z;
-        posz -= floor(posz*invPeriodicBoxSize.z)*periodicBoxSize.z;
-        int z = ((int) ((posz*invPeriodicBoxSize.z)*GRID_SIZE_Z)) % GRID_SIZE_Z;
+        posz -= floor(posz*recipBoxVecZ.z)*periodicBoxSize.z;
+        int z = ((int) ((posz*recipBoxVecZ.z)*GRID_SIZE_Z)) % GRID_SIZE_Z;
         pmeAtomGridIndex[i].y = z;
     }
 }
@@ -83,7 +83,7 @@ __kernel void recordZIndex(__global int2* restrict pmeAtomGridIndex, __global co
 #pragma OPENCL EXTENSION cl_khr_int64_base_atomics : enable
 
 __kernel void gridSpreadCharge(__global const real4* restrict posq, __global const int2* restrict pmeAtomGridIndex, __global const int* restrict pmeAtomRange,
-        __global long* restrict pmeGrid, __global const real4* restrict pmeBsplineTheta, real4 periodicBoxSize, real4 invPeriodicBoxSize) {
+        __global long* restrict pmeGrid, __global const real4* restrict pmeBsplineTheta, real4 periodicBoxSize, real4 recipBoxVecX, real4 recipBoxVecY, real4 recipBoxVecZ) {
     const real4 scale = 1/(real) (PME_ORDER-1);
     real4 data[PME_ORDER];
     
@@ -93,12 +93,15 @@ __kernel void gridSpreadCharge(__global const real4* restrict posq, __global con
     for (int i = get_global_id(0); i < NUM_ATOMS; i += get_global_size(0)) {
         int atom = pmeAtomGridIndex[i].x;
         real4 pos = posq[atom];
-        pos.x -= floor(pos.x*invPeriodicBoxSize.x)*periodicBoxSize.x;
-        pos.y -= floor(pos.y*invPeriodicBoxSize.y)*periodicBoxSize.y;
-        pos.z -= floor(pos.z*invPeriodicBoxSize.z)*periodicBoxSize.z;
-        real4 t = (real4) ((pos.x*invPeriodicBoxSize.x)*GRID_SIZE_X,
-                           (pos.y*invPeriodicBoxSize.y)*GRID_SIZE_Y,
-                           (pos.z*invPeriodicBoxSize.z)*GRID_SIZE_Z, 0.0f);
+        pos.x -= floor(pos.x*recipBoxVecX.x)*periodicBoxSize.x;
+        pos.y -= floor(pos.y*recipBoxVecY.y)*periodicBoxSize.y;
+        pos.z -= floor(pos.z*recipBoxVecZ.z)*periodicBoxSize.z;
+        real3 t = (real3) (pos.x*recipBoxVecX.x+pos.y*recipBoxVecY.x+pos.z*recipBoxVecZ.x,
+                           pos.y*recipBoxVecY.y+pos.z*recipBoxVecZ.y,
+                           pos.z*recipBoxVecZ.z);
+        t.x = (t.x-floor(t.x))*GRID_SIZE_X;
+        t.y = (t.y-floor(t.y))*GRID_SIZE_Y;
+        t.z = (t.z-floor(t.z))*GRID_SIZE_Z;
         int4 gridIndex = (int4) (((int) t.x) % GRID_SIZE_X,
                                  ((int) t.y) % GRID_SIZE_Y,
                                  ((int) t.z) % GRID_SIZE_Z, 0);
@@ -163,7 +166,7 @@ __kernel void finishSpreadCharge(__global long* restrict pmeGrid) {
 }
 #elif defined(DEVICE_IS_CPU)
 __kernel void gridSpreadCharge(__global const real4* restrict posq, __global const int2* restrict pmeAtomGridIndex, __global const int* restrict pmeAtomRange,
-        __global real2* restrict pmeGrid, __global const real4* restrict pmeBsplineTheta, real4 periodicBoxSize, real4 invPeriodicBoxSize) {
+        __global real2* restrict pmeGrid, __global const real4* restrict pmeBsplineTheta, real4 periodicBoxSize, real4 recipBoxVecX, real4 recipBoxVecY, real4 recipBoxVecZ) {
     const int firstx = get_global_id(0)*GRID_SIZE_X/get_global_size(0);
     const int lastx = (get_global_id(0)+1)*GRID_SIZE_X/get_global_size(0);
     if (firstx == lastx)
@@ -177,12 +180,15 @@ __kernel void gridSpreadCharge(__global const real4* restrict posq, __global con
     for (int i = 0; i < NUM_ATOMS; i++) {
         int atom = i;//pmeAtomGridIndex[i].x;
         real4 pos = posq[atom];
-        pos.x -= floor(pos.x*invPeriodicBoxSize.x)*periodicBoxSize.x;
-        pos.y -= floor(pos.y*invPeriodicBoxSize.y)*periodicBoxSize.y;
-        pos.z -= floor(pos.z*invPeriodicBoxSize.z)*periodicBoxSize.z;
-        real4 t = (real4) ((pos.x*invPeriodicBoxSize.x)*GRID_SIZE_X,
-                           (pos.y*invPeriodicBoxSize.y)*GRID_SIZE_Y,
-                           (pos.z*invPeriodicBoxSize.z)*GRID_SIZE_Z, 0.0f);
+        pos.x -= floor(pos.x*recipBoxVecX.x)*periodicBoxSize.x;
+        pos.y -= floor(pos.y*recipBoxVecY.y)*periodicBoxSize.y;
+        pos.z -= floor(pos.z*recipBoxVecZ.z)*periodicBoxSize.z;
+        real3 t = (real3) (pos.x*recipBoxVecX.x+pos.y*recipBoxVecY.x+pos.z*recipBoxVecZ.x,
+                           pos.y*recipBoxVecY.y+pos.z*recipBoxVecZ.y,
+                           pos.z*recipBoxVecZ.z);
+        t.x = (t.x-floor(t.x))*GRID_SIZE_X;
+        t.y = (t.y-floor(t.y))*GRID_SIZE_Y;
+        t.z = (t.z-floor(t.z))*GRID_SIZE_Z;
         int4 gridIndex = (int4) (((int) t.x) % GRID_SIZE_X,
                                  ((int) t.y) % GRID_SIZE_Y,
                                  ((int) t.z) % GRID_SIZE_Z, 0);
@@ -290,7 +296,7 @@ __kernel void gridSpreadCharge(__global const real4* restrict posq, __global con
 #endif
 
 __kernel void reciprocalConvolution(__global real2* restrict pmeGrid, __global real* restrict energyBuffer, __global const real* restrict pmeBsplineModuliX,
-        __global const real* restrict pmeBsplineModuliY, __global const real* restrict pmeBsplineModuliZ, real4 invPeriodicBoxSize, real recipScaleFactor) {
+        __global const real* restrict pmeBsplineModuliY, __global const real* restrict pmeBsplineModuliZ, real4 recipBoxVecX, real4 recipBoxVecY, real4 recipBoxVecZ, real recipScaleFactor) {
     const unsigned int gridSize = GRID_SIZE_X*GRID_SIZE_Y*GRID_SIZE_Z;
     real energy = 0.0f;
     for (int index = get_global_id(0); index < gridSize; index += get_global_size(0)) {
@@ -303,9 +309,9 @@ __kernel void reciprocalConvolution(__global real2* restrict pmeGrid, __global r
         int mx = (kx < (GRID_SIZE_X+1)/2) ? kx : (kx-GRID_SIZE_X);
         int my = (ky < (GRID_SIZE_Y+1)/2) ? ky : (ky-GRID_SIZE_Y);
         int mz = (kz < (GRID_SIZE_Z+1)/2) ? kz : (kz-GRID_SIZE_Z);
-        real mhx = mx*invPeriodicBoxSize.x;
-        real mhy = my*invPeriodicBoxSize.y;
-        real mhz = mz*invPeriodicBoxSize.z;
+        real mhx = mx*recipBoxVecX.x;
+        real mhy = mx*recipBoxVecY.x+my*recipBoxVecY.y;
+        real mhz = mx*recipBoxVecZ.x+my*recipBoxVecZ.y+mz*recipBoxVecZ.z;
         real bx = pmeBsplineModuliX[kx];
         real by = pmeBsplineModuliY[ky];
         real bz = pmeBsplineModuliZ[kz];
@@ -320,7 +326,7 @@ __kernel void reciprocalConvolution(__global real2* restrict pmeGrid, __global r
 }
 
 __kernel void gridInterpolateForce(__global const real4* restrict posq, __global real4* restrict forceBuffers, __global const real2* restrict pmeGrid,
-        real4 periodicBoxSize, real4 invPeriodicBoxSize, __global int2* restrict pmeAtomGridIndex) {
+        real4 periodicBoxSize, real4 recipBoxVecX, real4 recipBoxVecY, real4 recipBoxVecZ, __global int2* restrict pmeAtomGridIndex) {
     const real4 scale = 1/(real) (PME_ORDER-1);
     real4 data[PME_ORDER];
     real4 ddata[PME_ORDER];
@@ -332,12 +338,15 @@ __kernel void gridInterpolateForce(__global const real4* restrict posq, __global
         int atom = pmeAtomGridIndex[i].x;
         real4 force = 0.0f;
         real4 pos = posq[atom];
-        pos.x -= floor(pos.x*invPeriodicBoxSize.x)*periodicBoxSize.x;
-        pos.y -= floor(pos.y*invPeriodicBoxSize.y)*periodicBoxSize.y;
-        pos.z -= floor(pos.z*invPeriodicBoxSize.z)*periodicBoxSize.z;
-        real4 t = (real4) ((pos.x*invPeriodicBoxSize.x)*GRID_SIZE_X,
-                           (pos.y*invPeriodicBoxSize.y)*GRID_SIZE_Y,
-                           (pos.z*invPeriodicBoxSize.z)*GRID_SIZE_Z, 0.0f);
+        pos.x -= floor(pos.x*recipBoxVecX.x)*periodicBoxSize.x;
+        pos.y -= floor(pos.y*recipBoxVecY.y)*periodicBoxSize.y;
+        pos.z -= floor(pos.z*recipBoxVecZ.z)*periodicBoxSize.z;
+        real3 t = (real3) (pos.x*recipBoxVecX.x+pos.y*recipBoxVecY.x+pos.z*recipBoxVecZ.x,
+                           pos.y*recipBoxVecY.y+pos.z*recipBoxVecZ.y,
+                           pos.z*recipBoxVecZ.z);
+        t.x = (t.x-floor(t.x))*GRID_SIZE_X;
+        t.y = (t.y-floor(t.y))*GRID_SIZE_Y;
+        t.z = (t.z-floor(t.z))*GRID_SIZE_Z;
         int4 gridIndex = (int4) (((int) t.x) % GRID_SIZE_X,
                                  ((int) t.y) % GRID_SIZE_Y,
                                  ((int) t.z) % GRID_SIZE_Z, 0);
@@ -385,9 +394,9 @@ __kernel void gridInterpolateForce(__global const real4* restrict posq, __global
         }
         real4 totalForce = forceBuffers[atom];
         real q = pos.w*EPSILON_FACTOR;
-        totalForce.x -= q*force.x*GRID_SIZE_X*invPeriodicBoxSize.x;
-        totalForce.y -= q*force.y*GRID_SIZE_Y*invPeriodicBoxSize.y;
-        totalForce.z -= q*force.z*GRID_SIZE_Z*invPeriodicBoxSize.z;
+        totalForce.x -= q*(force.x*GRID_SIZE_X*recipBoxVecX.x);
+        totalForce.y -= q*(force.x*GRID_SIZE_X*recipBoxVecY.x+force.y*GRID_SIZE_Y*recipBoxVecY.y);
+        totalForce.z -= q*(force.x*GRID_SIZE_X*recipBoxVecZ.x+force.y*GRID_SIZE_Y*recipBoxVecZ.y+force.z*GRID_SIZE_Z*recipBoxVecZ.z);
         forceBuffers[atom] = totalForce;
     }
 }

platforms/opencl/tests/TestOpenCLCustomManyParticleForce.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) 2014 Stanford University and the Authors.           *
+ * Portions copyright (c) 2014-2015 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -55,7 +55,17 @@ const double TOL = 1e-5;
 
 OpenCLPlatform platform;
 
-void validateAxilrodTeller(CustomManyParticleForce* force, const vector<Vec3>& positions, const vector<const int*>& expectedSets, double boxSize) {
+Vec3 computeDelta(const Vec3& pos1, const Vec3& pos2, bool periodic, const Vec3* periodicBoxVectors) {
+    Vec3 diff = pos1-pos2;
+    if (periodic) {
+        diff -= periodicBoxVectors[2]*floor(diff[2]/periodicBoxVectors[2][2]+0.5);
+        diff -= periodicBoxVectors[1]*floor(diff[1]/periodicBoxVectors[1][1]+0.5);
+        diff -= periodicBoxVectors[0]*floor(diff[0]/periodicBoxVectors[0][0]+0.5);
+    }
+    return diff;
+}
+
+void validateAxilrodTeller(CustomManyParticleForce* force, const vector<Vec3>& positions, const vector<const int*>& expectedSets, double boxSize, bool triclinic) {
     // Create a System and Context.
     
     int numParticles = force->getNumParticles();
@@ -63,7 +73,18 @@ void validateAxilrodTeller(CustomManyParticleForce* force, const vector<Vec3>& p
     System system;
     for (int i = 0; i < numParticles; i++)
         system.addParticle(1.0);
-    system.setDefaultPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize));
+    Vec3 boxVectors[3];
+    if (triclinic) {
+        boxVectors[0] = Vec3(boxSize, 0, 0);
+        boxVectors[1] = Vec3(0.2*boxSize, boxSize, 0);
+        boxVectors[2] = Vec3(-0.3*boxSize, -0.1*boxSize, boxSize);
+    }
+    else {
+        boxVectors[0] = Vec3(boxSize, 0, 0);
+        boxVectors[1] = Vec3(0, boxSize, 0);
+        boxVectors[2] = Vec3(0, 0, boxSize);
+    }
+    system.setDefaultPeriodicBoxVectors(boxVectors[0], boxVectors[1], boxVectors[2]);
     system.addForce(force);
     VerletIntegrator integrator(0.001);
     Context context(system, integrator, platform);
@@ -74,20 +95,14 @@ void validateAxilrodTeller(CustomManyParticleForce* force, const vector<Vec3>& p
     // See if the energy matches the expected value.
     
     double expectedEnergy = 0;
+    bool periodic = (nonbondedMethod == CustomManyParticleForce::CutoffPeriodic);
     for (int i = 0; i < (int) expectedSets.size(); i++) {
         int p1 = expectedSets[i][0];
         int p2 = expectedSets[i][1];
         int p3 = expectedSets[i][2];
-        Vec3 d12 = positions[p2]-positions[p1];
-        Vec3 d13 = positions[p3]-positions[p1];
-        Vec3 d23 = positions[p3]-positions[p2];
-        if (nonbondedMethod == CustomManyParticleForce::CutoffPeriodic) {
-            for (int j = 0; j < 3; j++) {
-                d12[j] -= floor(d12[j]/boxSize+0.5f)*boxSize;
-                d13[j] -= floor(d13[j]/boxSize+0.5f)*boxSize;
-                d23[j] -= floor(d23[j]/boxSize+0.5f)*boxSize;
-            }
-        }
+        Vec3 d12 = computeDelta(positions[p2], positions[p1], periodic, boxVectors);
+        Vec3 d13 = computeDelta(positions[p3], positions[p1], periodic, boxVectors);
+        Vec3 d23 = computeDelta(positions[p3], positions[p2], periodic, boxVectors);
         double r12 = sqrt(d12.dot(d12));
         double r13 = sqrt(d13.dot(d13));
         double r23 = sqrt(d23.dot(d23));
@@ -210,7 +225,7 @@ void testNoCutoff() {
     positions.push_back(Vec3(0.4, 0, -0.8));
     int sets[4][3] = {{0,1,2}, {1,2,3}, {2,3,0}, {3,0,1}};
     vector<const int*> expectedSets(&sets[0], &sets[4]);
-    validateAxilrodTeller(force, positions, expectedSets, 2.0);
+    validateAxilrodTeller(force, positions, expectedSets, 2.0, false);
 }
 
 void testCutoff() {
@@ -235,7 +250,7 @@ void testCutoff() {
     positions.push_back(Vec3(0.2, 0.5, -0.1));
     int sets[7][3] = {{0,1,2}, {0,1,3}, {0,1,4}, {0,2,4}, {0,3,4}, {1,2,4}, {1,3,4}};
     vector<const int*> expectedSets(&sets[0], &sets[7]);
-    validateAxilrodTeller(force, positions, expectedSets, 2.0);
+    validateAxilrodTeller(force, positions, expectedSets, 2.0, false);
 }
 
 void testPeriodic() {
@@ -261,7 +276,33 @@ void testPeriodic() {
     double boxSize = 2.1;
     int sets[5][3] = {{0,1,3}, {0,1,4}, {0,2,4}, {0,3,4}, {1,3,4}};
     vector<const int*> expectedSets(&sets[0], &sets[5]);
-    validateAxilrodTeller(force, positions, expectedSets, boxSize);
+    validateAxilrodTeller(force, positions, expectedSets, boxSize, false);
+}
+
+void testTriclinic() {
+    CustomManyParticleForce* force = new CustomManyParticleForce(3,
+        "C*(1+3*cos(theta1)*cos(theta2)*cos(theta3))/(r12*r13*r23)^3;"
+        "theta1=angle(p1,p2,p3); theta2=angle(p2,p3,p1); theta3=angle(p3,p1,p2);"
+        "r12=distance(p1,p2); r13=distance(p1,p3); r23=distance(p2,p3)");
+    force->addGlobalParameter("C", 1.5);
+    force->setNonbondedMethod(CustomManyParticleForce::CutoffPeriodic);
+    force->setCutoffDistance(1.05);
+    vector<double> params;
+    force->addParticle(params);
+    force->addParticle(params);
+    force->addParticle(params);
+    force->addParticle(params);
+    force->addParticle(params);
+    vector<Vec3> positions;
+    positions.push_back(Vec3(0, 0, 0));
+    positions.push_back(Vec3(1, 0, 0));
+    positions.push_back(Vec3(0, 1.1, 0.3));
+    positions.push_back(Vec3(0.4, 0, -0.8));
+    positions.push_back(Vec3(0.2, 0.5, -0.1));
+    double boxSize = 2.1;
+    int sets[4][3] = {{0,1,3}, {0,1,4}, {0,3,4}, {1,3,4}};
+    vector<const int*> expectedSets(&sets[0], &sets[4]);
+    validateAxilrodTeller(force, positions, expectedSets, boxSize, true);
 }
 
 void testExclusions() {
@@ -286,7 +327,7 @@ void testExclusions() {
     force->addExclusion(0, 3);
     int sets[5][3] = {{0,1,4}, {1,2,3}, {1,2,4}, {1,3,4}, {2,3,4}};
     vector<const int*> expectedSets(&sets[0], &sets[5]);
-    validateAxilrodTeller(force, positions, expectedSets, 2.0);
+    validateAxilrodTeller(force, positions, expectedSets, 2.0, false);
 }
 
 void testAllTerms() {
@@ -672,6 +713,7 @@ int main(int argc, char* argv[]) {
         testNoCutoff();
         testCutoff();
         testPeriodic();
+        testTriclinic();
         testExclusions();
         testAllTerms();
         testParameters();

platforms/opencl/tests/TestOpenCLCustomNonbondedForce.cpp

@@ -7,7 +7,7 @@
  * 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:                                                              *
  *                                                                            *
@@ -261,6 +261,65 @@ void testPeriodic() {
     ASSERT_EQUAL_TOL(1.9+1+0.9, state.getPotentialEnergy(), TOL);
 }
 
+void testTriclinic() {
+    System system;
+    system.addParticle(1.0);
+    system.addParticle(1.0);
+    Vec3 a(3.1, 0, 0);
+    Vec3 b(0.4, 3.5, 0);
+    Vec3 c(-0.1, -0.5, 4.0);
+    system.setDefaultPeriodicBoxVectors(a, b, c);
+    VerletIntegrator integrator(0.01);
+    CustomNonbondedForce* nonbonded = new CustomNonbondedForce("r");
+    nonbonded->addParticle(vector<double>());
+    nonbonded->addParticle(vector<double>());
+    nonbonded->setNonbondedMethod(CustomNonbondedForce::CutoffPeriodic);
+    const double cutoff = 1.5;
+    nonbonded->setCutoffDistance(cutoff);
+    system.addForce(nonbonded);
+    Context context(system, integrator, platform);
+    vector<Vec3> positions(2);
+    OpenMM_SFMT::SFMT sfmt;
+    init_gen_rand(0, sfmt);
+    for (int iteration = 0; iteration < 50; iteration++) {
+        // Generate random positions for the two particles.
+
+        positions[0] = a*genrand_real2(sfmt) + b*genrand_real2(sfmt) + c*genrand_real2(sfmt);
+        positions[1] = a*genrand_real2(sfmt) + b*genrand_real2(sfmt) + c*genrand_real2(sfmt);
+        context.setPositions(positions);
+
+        // Loop over all possible periodic copies and find the nearest one.
+
+        Vec3 delta;
+        double distance2 = 100.0;
+        for (int i = -1; i < 2; i++)
+            for (int j = -1; j < 2; j++)
+                for (int k = -1; k < 2; k++) {
+                    Vec3 d = positions[1]-positions[0]+a*i+b*j+c*k;
+                    if (d.dot(d) < distance2) {
+                        delta = d;
+                        distance2 = d.dot(d);
+                    }
+                }
+        double distance = sqrt(distance2);
+
+        // See if the force and energy are correct.
+
+        State state = context.getState(State::Forces | State::Energy);
+        if (distance >= cutoff) {
+            ASSERT_EQUAL(0.0, state.getPotentialEnergy());
+            ASSERT_EQUAL_VEC(Vec3(0, 0, 0), state.getForces()[0], 0);
+            ASSERT_EQUAL_VEC(Vec3(0, 0, 0), state.getForces()[1], 0);
+        }
+        else {
+            const Vec3 force = delta/sqrt(delta.dot(delta));
+            ASSERT_EQUAL_TOL(distance, state.getPotentialEnergy(), TOL);
+            ASSERT_EQUAL_VEC(force, state.getForces()[0], TOL);
+            ASSERT_EQUAL_VEC(-force, state.getForces()[1], TOL);
+        }
+    }
+}
+
 void testContinuous1DFunction() {
     System system;
     system.addParticle(1.0);
@@ -924,6 +983,7 @@ int main(int argc, char* argv[]) {
         testExclusions();
         testCutoff();
         testPeriodic();
+        testTriclinic();
         testContinuous1DFunction();
         testContinuous2DFunction();
         testContinuous3DFunction();

platforms/opencl/tests/TestOpenCLEwald.cpp

@@ -201,6 +201,57 @@ void testEwald2Ions() {
     ASSERT_EQUAL_TOL(-217.276, state.getPotentialEnergy(), 0.01/*10*TOL*/);
 }
 
+void testTriclinic() {
+    // Create a triclinic box containing eight particles.
+
+    System system;
+    system.setDefaultPeriodicBoxVectors(Vec3(2.5, 0, 0), Vec3(0.5, 3.0, 0), Vec3(0.7, 0.9, 3.5));
+    for (int i = 0; i < 8; i++)
+        system.addParticle(1.0);
+    NonbondedForce* force = new NonbondedForce();
+    system.addForce(force);
+    force->setNonbondedMethod(NonbondedForce::PME);
+    force->setCutoffDistance(1.0);
+    force->setPMEParameters(3.45891, 32, 40, 48);
+    for (int i = 0; i < 4; i++)
+        force->addParticle(-1, 0.440104, 0.4184); // Cl parameters
+    for (int i = 0; i < 4; i++)
+        force->addParticle(1, 0.332840, 0.0115897); // Na parameters
+    vector<Vec3> positions(8);
+    positions[0] = Vec3(1.744, 2.788, 3.162);
+    positions[1] = Vec3(1.048, 0.762, 2.340);
+    positions[2] = Vec3(2.489, 1.570, 2.817);
+    positions[3] = Vec3(1.027, 1.893, 3.271);
+    positions[4] = Vec3(0.937, 0.825, 0.009);
+    positions[5] = Vec3(2.290, 1.887, 3.352);
+    positions[6] = Vec3(1.266, 1.111, 2.894);
+    positions[7] = Vec3(0.933, 1.862, 3.490);
+
+    // Compute the forces and energy.
+
+    VerletIntegrator integ(0.001);
+    Context context(system, integ, platform);
+    context.setPositions(positions);
+    State state = context.getState(State::Forces | State::Energy);
+
+    // Compare them to values computed by Gromacs.
+
+    double expectedEnergy = -963.370;
+    vector<Vec3> expectedForce(8);
+    expectedForce[0] = Vec3(4.25253e+01, -1.23503e+02, 1.22139e+02);
+    expectedForce[1] = Vec3(9.74752e+01, 1.68213e+02, 1.93169e+02);
+    expectedForce[2] = Vec3(-1.50348e+02, 1.29165e+02, 3.70435e+02);
+    expectedForce[3] = Vec3(9.18644e+02, -3.52571e+00, -1.34772e+03);
+    expectedForce[4] = Vec3(-1.61193e+02, 9.01528e+01, -7.12904e+01);
+    expectedForce[5] = Vec3(2.82630e+02, 2.78029e+01, -3.72864e+02);
+    expectedForce[6] = Vec3(-1.47454e+02, -2.14448e+02, -3.55789e+02);
+    expectedForce[7] = Vec3(-8.82195e+02, -7.39132e+01, 1.46202e+03);
+    for (int i = 0; i < 8; i++) {
+        ASSERT_EQUAL_VEC(expectedForce[i], state.getForces()[i], 1e-4);
+    }
+    ASSERT_EQUAL_TOL(expectedEnergy, state.getPotentialEnergy(), 1e-4);
+}
+
 void testErrorTolerance(NonbondedForce::NonbondedMethod method) {
     // Create a cloud of random point charges.
 
@@ -307,6 +358,7 @@ int main(int argc, char* argv[]) {
         testEwaldPME(false);
         testEwaldPME(true);
 //        testEwald2Ions();
+        testTriclinic();
         testErrorTolerance(NonbondedForce::Ewald);
         testErrorTolerance(NonbondedForce::PME);
         testPMEParameters();

platforms/opencl/tests/TestOpenCLMonteCarloAnisotropicBarostat.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) 2008-2013 Stanford University and the Authors.      *
+ * Portions copyright (c) 2008-2015 Stanford University and the Authors.      *
  * Authors: Peter Eastman, Lee-Ping Wang                                      *
  * Contributors:                                                              *
  *                                                                            *
@@ -236,6 +236,82 @@ void testRandomSeed() {
     }
 }
 
+void testTriclinic() {
+    const int numParticles = 64;
+    const int frequency = 10;
+    const int steps = 1000;
+    const double pressure = 1.5;
+    const double pressureInMD = pressure*(AVOGADRO*1e-25); // pressure in kJ/mol/nm^3
+    const double temperature = 300.0;
+    const double initialVolume = numParticles*BOLTZ*temperature/pressureInMD;
+    const double initialLength = std::pow(initialVolume, 1.0/3.0);
+
+    // Create a gas of noninteracting particles.
+
+    System system;
+    Vec3 initialBox[3];
+    initialBox[0] = Vec3(initialLength, 0, 0);
+    initialBox[1] = Vec3(0.2*initialLength, initialLength, 0);
+    initialBox[2] = Vec3(0.1*initialLength, 0.3*initialLength, initialLength);
+    system.setDefaultPeriodicBoxVectors(initialBox[0], initialBox[1], initialBox[2]);
+    vector<Vec3> positions(numParticles);
+    OpenMM_SFMT::SFMT sfmt;
+    init_gen_rand(0, sfmt);
+    for (int i = 0; i < numParticles; ++i) {
+        system.addParticle(1.0);
+        positions[i] = Vec3(initialLength*genrand_real2(sfmt), initialLength*genrand_real2(sfmt), initialLength*genrand_real2(sfmt));
+    }
+    MonteCarloAnisotropicBarostat* barostat = new MonteCarloAnisotropicBarostat(Vec3(pressure, pressure, pressure), temperature, true, true, true, frequency);
+    system.addForce(barostat);
+
+    // Run a simulation
+
+    LangevinIntegrator integrator(temperature, 0.1, 0.01);
+    Context context(system, integrator, platform);
+    context.setPositions(positions);
+
+    // Let it equilibrate.
+
+    integrator.step(10000);
+
+    // Now run it for a while and see if the volume is correct.
+
+    double volume = 0.0;
+    for (int j = 0; j < steps; ++j) {
+        Vec3 box[3];
+        context.getState(0).getPeriodicBoxVectors(box[0], box[1], box[2]);
+        volume += box[0][0]*box[1][1]*box[2][2];
+        integrator.step(frequency);
+    }
+    volume /= steps;
+    double expected = (numParticles+1)*BOLTZ*temperature/pressureInMD;
+    ASSERT_USUALLY_EQUAL_TOL(expected, volume, 3/std::sqrt((double) steps));
+
+    // Make sure the box vectors have been scaled consistently.
+
+    State state = context.getState(State::Positions);
+    Vec3 box[3];
+    state.getPeriodicBoxVectors(box[0], box[1], box[2]);
+    double xscale = box[2][0]/(0.1*initialLength);
+    double yscale = box[2][1]/(0.3*initialLength);
+    double zscale = box[2][2]/(1.0*initialLength);
+    for (int i = 0; i < 3; i++) {
+        ASSERT_EQUAL_VEC(Vec3(xscale*initialBox[i][0], yscale*initialBox[i][1], zscale*initialBox[i][2]), box[i], 1e-5);
+    }
+
+    // The barostat should have put all particles inside the first periodic box.  One integration step
+    // has happened since then, so they may have moved slightly outside it.
+
+    for (int i = 0; i < numParticles; i++) {
+        Vec3 pos = state.getPositions()[i];
+        ASSERT(pos[2]/box[2][2] > -1 && pos[2]/box[2][2] < 2);
+        pos -= box[2]*floor(pos[2]/box[2][2]);
+        ASSERT(pos[1]/box[1][1] > -1 && pos[1]/box[1][1] < 2);
+        pos -= box[1]*floor(pos[1]/box[1][1]);
+        ASSERT(pos[0]/box[0][0] > -1 && pos[0]/box[0][0] < 2);
+    }
+}
+
 /**
  * Run a constant pressure simulation on an anisotropic Einstein crystal
  * using isotropic and anisotropic barostats.  There are a total of 15 simulations:
@@ -389,6 +465,7 @@ int main(int argc, char* argv[]) {
         testIdealGasAxis(1);
         testIdealGasAxis(2);
         testRandomSeed();
+        testTriclinic();
         //testEinsteinCrystal();
     }
     catch(const exception& e) {

platforms/opencl/tests/TestOpenCLNonbondedForce.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) 2008-2013 Stanford University and the Authors.      *
+ * Portions copyright (c) 2008-2015 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -355,6 +355,67 @@ void testPeriodic() {
     ASSERT_EQUAL_TOL(2*ONE_4PI_EPS0*(1.0)*(1.0+krf*1.0-crf), state.getPotentialEnergy(), TOL);
 }
 
+void testTriclinic() {
+    System system;
+    system.addParticle(1.0);
+    system.addParticle(1.0);
+    Vec3 a(3.1, 0, 0);
+    Vec3 b(0.4, 3.5, 0);
+    Vec3 c(-0.1, -0.5, 4.0);
+    system.setDefaultPeriodicBoxVectors(a, b, c);
+    VerletIntegrator integrator(0.01);
+    NonbondedForce* nonbonded = new NonbondedForce();
+    nonbonded->addParticle(1.0, 1, 0);
+    nonbonded->addParticle(1.0, 1, 0);
+    nonbonded->setNonbondedMethod(NonbondedForce::CutoffPeriodic);
+    const double cutoff = 1.5;
+    nonbonded->setCutoffDistance(cutoff);
+    system.addForce(nonbonded);
+    Context context(system, integrator, platform);
+    vector<Vec3> positions(2);
+    OpenMM_SFMT::SFMT sfmt;
+    init_gen_rand(0, sfmt);
+    const double eps = 78.3;
+    const double krf = (1.0/(cutoff*cutoff*cutoff))*(eps-1.0)/(2.0*eps+1.0);
+    const double crf = (1.0/cutoff)*(3.0*eps)/(2.0*eps+1.0);
+    for (int iteration = 0; iteration < 50; iteration++) {
+        // Generate random positions for the two particles.
+
+        positions[0] = a*genrand_real2(sfmt) + b*genrand_real2(sfmt) + c*genrand_real2(sfmt);
+        positions[1] = a*genrand_real2(sfmt) + b*genrand_real2(sfmt) + c*genrand_real2(sfmt);
+        context.setPositions(positions);
+
+        // Loop over all possible periodic copies and find the nearest one.
+
+        Vec3 delta;
+        double distance2 = 100.0;
+        for (int i = -1; i < 2; i++)
+            for (int j = -1; j < 2; j++)
+                for (int k = -1; k < 2; k++) {
+                    Vec3 d = positions[1]-positions[0]+a*i+b*j+c*k;
+                    if (d.dot(d) < distance2) {
+                        delta = d;
+                        distance2 = d.dot(d);
+                    }
+                }
+        double distance = sqrt(distance2);
+
+        // See if the force and energy are correct.
+
+        State state = context.getState(State::Forces | State::Energy);
+        if (distance >= cutoff) {
+            ASSERT_EQUAL(0.0, state.getPotentialEnergy());
+            ASSERT_EQUAL_VEC(Vec3(0, 0, 0), state.getForces()[0], 0);
+            ASSERT_EQUAL_VEC(Vec3(0, 0, 0), state.getForces()[1], 0);
+        }
+        else {
+            const Vec3 force = delta*ONE_4PI_EPS0*(-1.0/(distance*distance*distance)+2.0*krf);
+            ASSERT_EQUAL_TOL(ONE_4PI_EPS0*(1.0/distance+krf*distance*distance-crf), state.getPotentialEnergy(), TOL);
+            ASSERT_EQUAL_VEC(force, state.getForces()[0], TOL);
+            ASSERT_EQUAL_VEC(-force, state.getForces()[1], TOL);
+        }
+    }
+}
 
 void testLargeSystem() {
     const int numMolecules = 600;
@@ -865,6 +926,33 @@ void testSwitchingFunction(NonbondedForce::NonbondedMethod method) {
     }
 }
 
+void testReordering() {
+    // Check that reordering of atoms doesn't alter their positions.
+    
+    const int numParticles = 200;
+    System system;
+    system.setDefaultPeriodicBoxVectors(Vec3(6, 0, 0), Vec3(2.1, 6, 0), Vec3(-1.5, -0.5, 6));
+    NonbondedForce *nonbonded = new NonbondedForce();
+    nonbonded->setNonbondedMethod(NonbondedForce::PME);
+    system.addForce(nonbonded);
+    vector<Vec3> positions;
+    OpenMM_SFMT::SFMT sfmt;
+    init_gen_rand(0, sfmt);
+    for (int i = 0; i < numParticles; i++) {
+        system.addParticle(1.0);
+        nonbonded->addParticle(0.0, 0.0, 0.0);
+        positions.push_back(Vec3(genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5)*20);
+    }
+    VerletIntegrator integrator(0.001);
+    Context context(system, integrator, platform);
+    context.setPositions(positions);
+    integrator.step(1);
+    State state = context.getState(State::Positions | State::Velocities);
+    for (int i = 0; i < numParticles; i++) {
+        ASSERT_EQUAL_VEC(positions[i], state.getPositions()[i], 1e-6);
+    }
+}
+
 int main(int argc, char* argv[]) {
     try {
         if (argc > 1)
@@ -875,6 +963,7 @@ int main(int argc, char* argv[]) {
         testCutoff();
         testCutoff14();
         testPeriodic();
+        testTriclinic();
         testLargeSystem();
 //        testBlockInteractions(false);
 //        testBlockInteractions(true);
@@ -885,6 +974,7 @@ int main(int argc, char* argv[]) {
         testParallelComputation(NonbondedForce::PME);
         testSwitchingFunction(NonbondedForce::CutoffNonPeriodic);
         testSwitchingFunction(NonbondedForce::PME);
+        testReordering();
     }
     catch(const exception& e) {
         cout << "exception: " << e.what() << endl;

platforms/reference/include/GBVIParameters.h

@@ -65,7 +65,7 @@ class GBVIParameters {
       
       bool _cutoff;
       bool _periodic;
-      RealOpenMM _periodicBoxSize[3];
+      OpenMM::RealVec _periodicBoxVectors[3];
       RealOpenMM _cutoffDistance;
 
       int _bornRadiusScalingMethod;
@@ -244,11 +244,11 @@ class GBVIParameters {
          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 vectors    the vectors defining the periodic box
 
          --------------------------------------------------------------------------------------- */
 
-      void setPeriodic( OpenMM::RealVec& boxSize );
+      void setPeriodic(OpenMM::RealVec* vectors);
 
       /**---------------------------------------------------------------------------------------
 
@@ -264,7 +264,7 @@ class GBVIParameters {
 
          --------------------------------------------------------------------------------------- */
 
-      const RealOpenMM* getPeriodicBox();
+      const OpenMM::RealVec* getPeriodicBox();
 
       /**---------------------------------------------------------------------------------------
       

platforms/reference/include/ObcParameters.h

@@ -64,7 +64,7 @@ class ObcParameters {
       
       bool _cutoff;
       bool _periodic;
-      RealOpenMM _periodicBoxSize[3];
+      OpenMM::RealVec _periodicBoxVectors[3];
       RealOpenMM _cutoffDistance;
 
       /**---------------------------------------------------------------------------------------
@@ -329,11 +329,11 @@ class ObcParameters {
          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 vectors    the vectors defining the periodic box
 
          --------------------------------------------------------------------------------------- */
 
-      void setPeriodic( const OpenMM::RealVec& boxSize );
+      void setPeriodic(OpenMM::RealVec* vectors);
 
       /**---------------------------------------------------------------------------------------
 
@@ -345,11 +345,11 @@ class ObcParameters {
 
       /**---------------------------------------------------------------------------------------
 
-         Get the periodic box dimension
+         Get the periodic box vectors
 
          --------------------------------------------------------------------------------------- */
 
-      const RealOpenMM* getPeriodicBox();
+      const OpenMM::RealVec* getPeriodicBox();
 
 };
    

platforms/reference/include/ReferenceCustomGBIxn.h

@@ -41,7 +41,7 @@ class ReferenceCustomGBIxn {
       bool cutoff;
       bool periodic;
       const OpenMM::NeighborList* neighborList;
-      RealOpenMM periodicBoxSize[3];
+      OpenMM::RealVec periodicBoxVectors[3];
       RealOpenMM cutoffDistance;
       std::vector<Lepton::ExpressionProgram> valueExpressions;
       std::vector<std::vector<Lepton::ExpressionProgram> > valueDerivExpressions;
@@ -263,11 +263,11 @@ class ReferenceCustomGBIxn {
          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 vectors    the vectors defining the periodic box
 
          --------------------------------------------------------------------------------------- */
 
-      void setPeriodic( OpenMM::RealVec& boxSize );
+      void setPeriodic(OpenMM::RealVec* vectors);
 
       /**---------------------------------------------------------------------------------------
 

platforms/reference/include/ReferenceCustomHbondIxn.h

@@ -43,7 +43,7 @@ class ReferenceCustomHbondIxn : public ReferenceBondIxn {
       class DihedralTermInfo;
       bool cutoff;
       bool periodic;
-      RealOpenMM periodicBoxSize[3];
+      OpenMM::RealVec periodicBoxVectors[3];
       RealOpenMM cutoffDistance;
       std::vector<std::vector<int> > donorAtoms, acceptorAtoms;
       Lepton::ExpressionProgram energyExpression;
@@ -111,11 +111,11 @@ class ReferenceCustomHbondIxn : public ReferenceBondIxn {
          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 vectors    the vectors defining the periodic box
 
          --------------------------------------------------------------------------------------- */
 
-      void setPeriodic(OpenMM::RealVec& boxSize);
+      void setPeriodic(OpenMM::RealVec* vectors);
 
       /**---------------------------------------------------------------------------------------
 

platforms/reference/include/ReferenceCustomManyParticleIxn.h

@@ -46,7 +46,7 @@ class ReferenceCustomManyParticleIxn {
       int numParticlesPerSet, numPerParticleParameters, numTypes;
       bool useCutoff, usePeriodic, centralParticleMode;
       RealOpenMM cutoffDistance;
-      RealOpenMM periodicBoxSize[3];
+      OpenMM::RealVec periodicBoxVectors[3];
       Lepton::ExpressionProgram energyExpression;
       std::vector<std::vector<std::string> > particleParamNames;
       std::vector<std::set<int> > exclusions;
@@ -118,11 +118,11 @@ class ReferenceCustomManyParticleIxn {
          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 vectors    the vectors defining the periodic box
 
          --------------------------------------------------------------------------------------- */
 
-      void setPeriodic(OpenMM::RealVec& boxSize);
+      void setPeriodic(OpenMM::RealVec* vectors);
 
       /**---------------------------------------------------------------------------------------
 

platforms/reference/include/ReferenceCustomNonbondedIxn.h

@@ -43,7 +43,7 @@ class ReferenceCustomNonbondedIxn {
       bool useSwitch;
       bool periodic;
       const OpenMM::NeighborList* neighborList;
-      RealOpenMM periodicBoxSize[3];
+      OpenMM::RealVec periodicBoxVectors[3];
       RealOpenMM cutoffDistance, switchingDistance;
       Lepton::CompiledExpression energyExpression;
       Lepton::CompiledExpression forceExpression;
@@ -129,11 +129,11 @@ class ReferenceCustomNonbondedIxn {
          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 vectors    the vectors defining the periodic box
 
          --------------------------------------------------------------------------------------- */
 
-      void setPeriodic( OpenMM::RealVec& boxSize );
+      void setPeriodic(OpenMM::RealVec* vectors);
 
       /**---------------------------------------------------------------------------------------
 

platforms/reference/include/ReferenceForce.h

@@ -24,6 +24,7 @@
 #ifndef __ReferenceForce_H__
 #define __ReferenceForce_H__
 
+#include "RealVec.h"
 #include "lepton/CompiledExpression.h"
 #include "openmm/internal/windowsExport.h"
 
@@ -97,18 +98,20 @@ class OPENMM_EXPORT  ReferenceForce {
       static void getDeltaRPeriodic( const OpenMM::RealVec& atomCoordinatesI, const OpenMM::RealVec& atomCoordinatesJ,
                                              const RealOpenMM* boxSize, RealOpenMM* deltaR );
 
-    /**---------------------------------------------------------------------------------------
-      
-         Get deltaR between atomI and atomJ (static method): deltaR: j - i
-      
+      /**---------------------------------------------------------------------------------------
+
+         Get deltaR and distance and distance**2 between atomI and atomJ, assuming periodic
+         boundary conditions (static method); deltaR: j - i
+
          @param atomCoordinatesI    atom i coordinates
          @param atomCoordinatesI    atom j coordinates
-         @param deltaR              deltaX, deltaY, deltaZ upon return
-      
+         @param boxVectors          the vectors defining the periodic box
+         @param deltaR              deltaX, deltaY, deltaZ, R2, R upon return
+
          --------------------------------------------------------------------------------------- */
-      
-      static void getDeltaROnly( const RealOpenMM* atomCoordinatesI, const RealOpenMM* atomCoordinatesJ,
-                                RealOpenMM* deltaR );
+
+      static void getDeltaRPeriodic( const OpenMM::RealVec& atomCoordinatesI, const OpenMM::RealVec& atomCoordinatesJ,
+                                             const OpenMM::RealVec* boxVectors, RealOpenMM* deltaR );
 
       /**
        * Get a pointer to the memory for setting a variable in a CompiledExpression.  If the expression

platforms/reference/include/ReferenceLJCoulombIxn.h

@@ -40,7 +40,7 @@ class ReferenceLJCoulombIxn {
       bool ewald;
       bool pme;
       const OpenMM::NeighborList* neighborList;
-      RealOpenMM periodicBoxSize[3];
+      OpenMM::RealVec periodicBoxVectors[3];
       RealOpenMM cutoffDistance, switchingDistance;
       RealOpenMM krf, crf;
       RealOpenMM alphaEwald;
@@ -118,11 +118,11 @@ class ReferenceLJCoulombIxn {
          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 vectors    the vectors defining the periodic box
       
          --------------------------------------------------------------------------------------- */
       
-      void setPeriodic( OpenMM::RealVec& boxSize );
+      void setPeriodic(OpenMM::RealVec* vectors);
        
       /**---------------------------------------------------------------------------------------
       

platforms/reference/include/ReferenceMonteCarloBarostat.h

@@ -61,14 +61,14 @@ class ReferenceMonteCarloBarostat {
          Apply the barostat at the start of a time step, scaling x, y, and z coordinates independently.
 
          @param atomPositions      atom positions
-         @param boxSize            the periodic box dimensions
+         @param boxVectors         the periodic box vectors
          @param scaleX             the factor by which to scale atomic x coordinates
          @param scaleY             the factor by which to scale atomic y coordinates
          @param scaleZ             the factor by which to scale atomic z coordinates
 
          --------------------------------------------------------------------------------------- */
 
-      void applyBarostat(std::vector<OpenMM::RealVec>& atomPositions, const OpenMM::RealVec& boxSize, RealOpenMM scaleX, RealOpenMM scaleY, RealOpenMM scaleZ);
+      void applyBarostat(std::vector<OpenMM::RealVec>& atomPositions, const OpenMM::RealVec* boxVectors, RealOpenMM scaleX, RealOpenMM scaleY, RealOpenMM scaleZ);
 
       /**---------------------------------------------------------------------------------------
 

platforms/reference/include/ReferenceNeighborList.h

@@ -22,7 +22,7 @@ void OPENMM_EXPORT computeNeighborListNaive(
                               int nAtoms,
                               const AtomLocationList& atomLocations, 
                               const std::vector<std::set<int> >& exclusions,
-                              const RealVec& periodicBoxSize,
+                              const RealVec* periodicBoxVectors,
                               bool usePeriodic,
                               double maxDistance,
                               double minDistance = 0.0,
@@ -35,9 +35,9 @@ void OPENMM_EXPORT computeNeighborListNaive(
 void OPENMM_EXPORT computeNeighborListVoxelHash(
                               NeighborList& neighborList,
                               int nAtoms,
-                              const AtomLocationList& atomLocations, 
+                              const AtomLocationList& atomLocations,
                               const std::vector<std::set<int> >& exclusions,
-                              const RealVec& periodicBoxSize,
+                              const RealVec* periodicBoxVectors,
                               bool usePeriodic,
                               double maxDistance,
                               double minDistance = 0.0,