#include "../../../tests/AssertionUtilities.h" #include "../src/SimTKReference/ReferenceNeighborList.h" #include "../src/sfmt/SFMT.h" #include #include using namespace std; using namespace OpenMM; void testNeighborList() { RealOpenMM* particleList[2]; particleList[0] = new RealOpenMM[3]; particleList[1] = new RealOpenMM[3]; // particleList[2] = new RealOpenMM[3]; particleList[0][0] = 13.6f; particleList[0][1] = 0; particleList[0][2] = 0; particleList[1][0] = 0; particleList[1][1] = 0; particleList[1][2] = 0; vector > exclusions(2); NeighborList neighborList; computeNeighborListNaive(neighborList, 2, particleList, exclusions, NULL, 13.7, 0.01); assert(neighborList.size() == 1); computeNeighborListNaive(neighborList, 2, particleList, exclusions, NULL, 13.5, 0.01); assert(neighborList.size() == 0); computeNeighborListVoxelHash(neighborList, 2, particleList, exclusions, NULL, 13.7, 0.01); assert(neighborList.size() == 1); computeNeighborListVoxelHash(neighborList, 2, particleList, exclusions, NULL, 13.5, 0.01); assert(neighborList.size() == 0); delete[] particleList[0]; delete[] particleList[1]; // delete[] particleList[2]; } double periodicDifference(double val1, double val2, double period) { double diff = val1-val2; double base = floor(diff/period+0.5)*period; return diff-base; } double distance2(RealOpenMM* pos1, RealOpenMM* pos2, const RealOpenMM* periodicBoxSize) { double dx = periodicDifference(pos1[0], pos2[0], periodicBoxSize[0]); double dy = periodicDifference(pos1[1], pos2[1], periodicBoxSize[1]); double dz = periodicDifference(pos1[2], pos2[2], periodicBoxSize[2]); return dx*dx+dy*dy+dz*dz; } void verifyNeighborList(NeighborList& list, int numParticles, RealOpenMM** positions, const RealOpenMM* periodicBoxSize, double cutoff) { for (int i = 0; i < (int) list.size(); i++) { int particle1 = list[i].first; int particle2 = list[i].second; ASSERT(distance2(positions[particle1], positions[particle2], periodicBoxSize) <= cutoff*cutoff); } int count = 0; for (int i = 0; i < numParticles; i++) for (int j = i+1; j < numParticles; j++) if (distance2(positions[i], positions[j], periodicBoxSize) <= cutoff*cutoff) count++; ASSERT(count == list.size()); } void testPeriodic() { const int numParticles = 100; const double cutoff = 3.0; const RealOpenMM periodicBoxSize[3] = {20.0, 15.0, 22.0}; RealOpenMM* particleList[numParticles]; init_gen_rand(0); for (int i = 0; i > exclusions(numParticles); NeighborList neighborList; computeNeighborListNaive(neighborList, numParticles, particleList, exclusions, periodicBoxSize, cutoff); verifyNeighborList(neighborList, numParticles, particleList, periodicBoxSize, cutoff); computeNeighborListVoxelHash(neighborList, numParticles, particleList, exclusions, periodicBoxSize, cutoff); verifyNeighborList(neighborList, numParticles, particleList, periodicBoxSize, cutoff); for (int i = 0; i