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Commit b06fc4a7 authored by Peter Eastman's avatar Peter Eastman
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Moved SFMT into libraries folder, and restructured it to allow multiple... 

Moved SFMT into libraries folder, and restructured it to allow multiple independent random number generators
parent 625180a6
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Showing with 102 additions and 64 deletions
platforms/cuda/tests/TestCudaAndersenThermostat.cpp
View file @ b06fc4a7
......@@ -41,7 +41,7 @@
#include "openmm/System.h"
#include "openmm/VerletIntegrator.h"
#include "../src/SimTKUtilities/SimTKOpenMMRealType.h"
#include "../src/sfmt/SFMT.h"
#include "sfmt/SFMT.h"
#include <iostream>
#include <vector>
......
platforms/cuda/tests/TestCudaBrownianIntegrator.cpp
View file @ b06fc4a7
......@@ -44,7 +44,7 @@
#include "openmm/System.h"
#include "openmm/BrownianIntegrator.h"
#include "../src/SimTKUtilities/SimTKOpenMMRealType.h"
#include "../src/sfmt/SFMT.h"
#include "sfmt/SFMT.h"
#include <iostream>
#include <vector>
......@@ -146,10 +146,12 @@ void testConstraints() {
Context context(system, integrator, platform);
vector<Vec3> positions(numParticles);
vector<Vec3> velocities(numParticles);
init_gen_rand(0);
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
for (int i = 0; i < numParticles; ++i) {
positions[i] = Vec3(i, 0, 0);
velocities[i] = Vec3(genrand_real2()-0.5, genrand_real2()-0.5, genrand_real2()-0.5);
velocities[i] = Vec3(genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5);
}
context.setPositions(positions);
context.setVelocities(velocities);
......
platforms/cuda/tests/TestCudaCMMotionRemover.cpp
View file @ b06fc4a7
......@@ -43,7 +43,7 @@
#include "openmm/LangevinIntegrator.h"
#include "openmm/VerletIntegrator.h"
#include "../src/SimTKUtilities/SimTKOpenMMRealType.h"
#include "../src/sfmt/SFMT.h"
#include "sfmt/SFMT.h"
#include <iostream>
#include <vector>
......@@ -78,10 +78,12 @@ void testMotionRemoval(Integrator& integrator) {
Context context(system, integrator, platform);
vector<Vec3> positions(numParticles);
vector<Vec3> velocities(numParticles);
init_gen_rand(0);
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
for (int i = 0; i < numParticles; ++i) {
positions[i] = Vec3((i%2 == 0 ? 2 : -2), (i%4 < 2 ? 2 : -2), (i < 4 ? 2 : -2));
velocities[i] = Vec3(genrand_real2()-0.5, genrand_real2()-0.5, genrand_real2()-0.5);
velocities[i] = Vec3(genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5);
}
context.setPositions(positions);
context.setVelocities(velocities);
......
platforms/cuda/tests/TestCudaCustomAngleForce.cpp
View file @ b06fc4a7
......@@ -40,7 +40,7 @@
#include "openmm/HarmonicAngleForce.h"
#include "openmm/System.h"
#include "openmm/VerletIntegrator.h"
#include "../src/sfmt/SFMT.h"
#include "sfmt/SFMT.h"
#include <iostream>
#include <vector>
......@@ -87,13 +87,15 @@ void testAngles() {
// Set the atoms in various positions, and verify that both systems give identical forces and energy.
init_gen_rand(0);
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
vector<Vec3> positions(4);
VerletIntegrator integrator1(0.01);
VerletIntegrator integrator2(0.01);
for (int i = 0; i < 10; i++) {
for (int j = 0; j < (int) positions.size(); j++)
positions[j] = Vec3(5.0*genrand_real2(), 5.0*genrand_real2(), 5.0*genrand_real2());
positions[j] = Vec3(5.0*genrand_real2(sfmt), 5.0*genrand_real2(sfmt), 5.0*genrand_real2(sfmt));
double energy1, energy2;
vector<Vec3> forces1, forces2;
{
......
platforms/cuda/tests/TestCudaCustomNonbondedForce.cpp
View file @ b06fc4a7
......@@ -35,7 +35,7 @@
*/
#include "../../../tests/AssertionUtilities.h"
#include "../src/sfmt/SFMT.h"
#include "sfmt/SFMT.h"
#include "openmm/Context.h"
#include "CudaPlatform.h"
#include "openmm/CustomNonbondedForce.h"
......@@ -256,7 +256,9 @@ void testCoulombLennardJones() {
customNonbonded->addPerParticleParameter("eps");
vector<Vec3> positions(numParticles);
vector<Vec3> velocities(numParticles);
init_gen_rand(0);
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
vector<double> params(3);
for (int i = 0; i < numMolecules; i++) {
if (i < numMolecules/2) {
......@@ -281,10 +283,10 @@ void testCoulombLennardJones() {
params[1] = 0.1;
customNonbonded->addParticle(params);
}
positions[2*i] = Vec3(boxSize*genrand_real2(), boxSize*genrand_real2(), boxSize*genrand_real2());
positions[2*i] = Vec3(boxSize*genrand_real2(sfmt), boxSize*genrand_real2(sfmt), boxSize*genrand_real2(sfmt));
positions[2*i+1] = Vec3(positions[2*i][0]+1.0, positions[2*i][1], positions[2*i][2]);
velocities[2*i] = Vec3(genrand_real2(), genrand_real2(), genrand_real2());
velocities[2*i+1] = Vec3(genrand_real2(), genrand_real2(), genrand_real2());
velocities[2*i] = Vec3(genrand_real2(sfmt), genrand_real2(sfmt), genrand_real2(sfmt));
velocities[2*i+1] = Vec3(genrand_real2(sfmt), genrand_real2(sfmt), genrand_real2(sfmt));
standardNonbonded->addException(2*i, 2*i+1, 0.0, 1.0, 0.0);
customNonbonded->addExclusion(2*i, 2*i+1);
}
......
platforms/cuda/tests/TestCudaCustomTorsionForce.cpp
View file @ b06fc4a7
......@@ -40,7 +40,7 @@
#include "openmm/PeriodicTorsionForce.h"
#include "openmm/System.h"
#include "openmm/VerletIntegrator.h"
#include "../src/sfmt/SFMT.h"
#include "sfmt/SFMT.h"
#include <iostream>
#include <vector>
......@@ -89,13 +89,15 @@ void testTorsions() {
// Set the atoms in various positions, and verify that both systems give identical forces and energy.
init_gen_rand(0);
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
vector<Vec3> positions(5);
VerletIntegrator integrator1(0.01);
VerletIntegrator integrator2(0.01);
for (int i = 0; i < 10; i++) {
for (int j = 0; j < (int) positions.size(); j++)
positions[j] = Vec3(5.0*genrand_real2(), 5.0*genrand_real2(), 5.0*genrand_real2());
positions[j] = Vec3(5.0*genrand_real2(sfmt), 5.0*genrand_real2(sfmt), 5.0*genrand_real2(sfmt));
double energy1, energy2;
vector<Vec3> forces1, forces2;
{
......
platforms/cuda/tests/TestCudaEwald.cpp
View file @ b06fc4a7
......@@ -44,7 +44,7 @@
#include "openmm/internal/ContextImpl.h"
#include "kernels/gputypes.h"
#include "../src/SimTKUtilities/SimTKOpenMMRealType.h"
#include "../src/sfmt/SFMT.h"
#include "sfmt/SFMT.h"
#include <iostream>
#include <vector>
......@@ -209,11 +209,13 @@ void testErrorTolerance(NonbondedForce::NonbondedMethod method) {
NonbondedForce* force = new NonbondedForce();
system.addForce(force);
vector<Vec3> positions(numParticles);
init_gen_rand(0);
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
for (int i = 0; i < numParticles; i++) {
system.addParticle(1.0);
force->addParticle(-1.0+i*2.0/(numParticles-1), 1.0, 0.0);
positions[i] = Vec3(boxWidth*genrand_real2(), boxWidth*genrand_real2(), boxWidth*genrand_real2());
positions[i] = Vec3(boxWidth*genrand_real2(sfmt), boxWidth*genrand_real2(sfmt), boxWidth*genrand_real2(sfmt));
}
force->setNonbondedMethod(method);
CudaPlatform platform;
......
platforms/cuda/tests/TestCudaGBSAOBCForce.cpp
View file @ b06fc4a7
......@@ -41,7 +41,7 @@
#include "openmm/System.h"
#include "openmm/LangevinIntegrator.h"
#include "../src/SimTKUtilities/SimTKOpenMMRealType.h"
#include "../src/sfmt/SFMT.h"
#include "sfmt/SFMT.h"
#include "openmm/NonbondedForce.h"
#include <iostream>
#include <vector>
......@@ -162,13 +162,15 @@ void testForce(int numParticles, NonbondedForce::NonbondedMethod method, GBSAOBC
// Set random (but uniformly distributed) positions for all the particles.
vector<Vec3> positions(numParticles);
init_gen_rand(0);
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
for (int i = 0; i < grid; i++)
for (int j = 0; j < grid; j++)
for (int k = 0; k < grid; k++)
positions[i*grid*grid+j*grid+k] = Vec3(i*1.1, j*1.1, k*1.1);
for (int i = 0; i < numParticles; ++i)
positions[i] = positions[i] + Vec3(0.5*genrand_real2(), 0.5*genrand_real2(), 0.5*genrand_real2());
positions[i] = positions[i] + Vec3(0.5*genrand_real2(sfmt), 0.5*genrand_real2(sfmt), 0.5*genrand_real2(sfmt));
context.setPositions(positions);
refContext.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
......
platforms/cuda/tests/TestCudaGBVIForce.cpp
View file @ b06fc4a7
......@@ -44,7 +44,7 @@
#include "openmm/LangevinIntegrator.h"
#include "openmm/NonbondedForce.h"
#include "../src/SimTKUtilities/SimTKOpenMMRealType.h"
#include "../src/sfmt/SFMT.h"
#include "sfmt/SFMT.h"
#include <iostream>
#include <vector>
......
platforms/cuda/tests/TestCudaLangevinIntegrator.cpp
View file @ b06fc4a7
......@@ -41,7 +41,7 @@
#include "openmm/System.h"
#include "openmm/LangevinIntegrator.h"
#include "../src/SimTKUtilities/SimTKOpenMMRealType.h"
#include "../src/sfmt/SFMT.h"
#include "sfmt/SFMT.h"
#include <iostream>
#include <vector>
......@@ -151,10 +151,12 @@ void testConstraints() {
Context context(system, integrator, platform);
vector<Vec3> positions(numParticles);
vector<Vec3> velocities(numParticles);
init_gen_rand(0);
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
for (int i = 0; i < numParticles; ++i) {
positions[i] = Vec3(i/2, (i+1)/2, 0);
velocities[i] = Vec3(genrand_real2()-0.5, genrand_real2()-0.5, genrand_real2()-0.5);
velocities[i] = Vec3(genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5);
}
context.setPositions(positions);
context.setVelocities(velocities);
......
platforms/cuda/tests/TestCudaNonbondedForce.cpp
View file @ b06fc4a7
......@@ -45,7 +45,7 @@
#include "openmm/internal/ContextImpl.h"
#include "kernels/gputypes.h"
#include "../src/SimTKUtilities/SimTKOpenMMRealType.h"
#include "../src/sfmt/SFMT.h"
#include "sfmt/SFMT.h"
#include <iostream>
#include <vector>
......@@ -380,7 +380,9 @@ void testLargeSystem() {
HarmonicBondForce* bonds = new HarmonicBondForce();
vector<Vec3> positions(numParticles);
vector<Vec3> velocities(numParticles);
init_gen_rand(0);
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
for (int i = 0; i < numMolecules; i++) {
if (i < numMolecules/2) {
nonbonded->addParticle(-1.0, 0.2, 0.1);
......@@ -390,10 +392,10 @@ void testLargeSystem() {
nonbonded->addParticle(-1.0, 0.2, 0.2);
nonbonded->addParticle(1.0, 0.1, 0.2);
}
positions[2*i] = Vec3(boxSize*genrand_real2(), boxSize*genrand_real2(), boxSize*genrand_real2());
positions[2*i] = Vec3(boxSize*genrand_real2(sfmt), boxSize*genrand_real2(sfmt), boxSize*genrand_real2(sfmt));
positions[2*i+1] = Vec3(positions[2*i][0]+1.0, positions[2*i][1], positions[2*i][2]);
velocities[2*i] = Vec3(genrand_real2(), genrand_real2(), genrand_real2());
velocities[2*i+1] = Vec3(genrand_real2(), genrand_real2(), genrand_real2());
velocities[2*i] = Vec3(genrand_real2(sfmt), genrand_real2(sfmt), genrand_real2(sfmt));
velocities[2*i+1] = Vec3(genrand_real2(sfmt), genrand_real2(sfmt), genrand_real2(sfmt));
bonds->addBond(2*i, 2*i+1, 1.0, 0.1);
nonbonded->addException(2*i, 2*i+1, 0.0, 0.15, 0.0);
}
......@@ -453,11 +455,13 @@ void testBlockInteractions(bool periodic) {
VerletIntegrator integrator(0.01);
NonbondedForce* nonbonded = new NonbondedForce();
vector<Vec3> positions(numParticles);
init_gen_rand(0);
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
for (int i = 0; i < numParticles; i++) {
system.addParticle(1.0);
nonbonded->addParticle(1.0, 0.2, 0.2);
positions[i] = Vec3(boxSize*(3*genrand_real2()-1), boxSize*(3*genrand_real2()-1), boxSize*(3*genrand_real2()-1));
positions[i] = Vec3(boxSize*(3*genrand_real2(sfmt)-1), boxSize*(3*genrand_real2(sfmt)-1), boxSize*(3*genrand_real2(sfmt)-1));
}
nonbonded->setNonbondedMethod(periodic ? NonbondedForce::CutoffPeriodic : NonbondedForce::CutoffNonPeriodic);
nonbonded->setCutoffDistance(cutoff);
......
platforms/cuda/tests/TestCudaSettle.cpp
View file @ b06fc4a7
......@@ -40,7 +40,7 @@
#include "openmm/NonbondedForce.h"
#include "openmm/System.h"
#include "openmm/LangevinIntegrator.h"
#include "../src/sfmt/SFMT.h"
#include "sfmt/SFMT.h"
#include <iostream>
#include <vector>
......@@ -72,14 +72,16 @@ void testConstraints() {
Context context(system, integrator, platform);
vector<Vec3> positions(numParticles);
vector<Vec3> velocities(numParticles);
init_gen_rand(0);
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
for (int i = 0; i < numMolecules; ++i) {
positions[i*3] = Vec3((i%4)*0.4, (i/4)*0.4, 0);
positions[i*3+1] = positions[i*3]+Vec3(0.1, 0, 0);
positions[i*3+2] = positions[i*3]+Vec3(-0.03333, 0.09428, 0);
velocities[i*3] = Vec3(genrand_real2()-0.5, genrand_real2()-0.5, genrand_real2()-0.5);
velocities[i*3+1] = Vec3(genrand_real2()-0.5, genrand_real2()-0.5, genrand_real2()-0.5);
velocities[i*3+2] = Vec3(genrand_real2()-0.5, genrand_real2()-0.5, genrand_real2()-0.5);
velocities[i*3] = Vec3(genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5);
velocities[i*3+1] = Vec3(genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5);
velocities[i*3+2] = Vec3(genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5);
}
context.setPositions(positions);
context.setVelocities(velocities);
......
platforms/cuda/tests/TestCudaVariableLangevinIntegrator.cpp
View file @ b06fc4a7
......@@ -41,7 +41,7 @@
#include "openmm/System.h"
#include "openmm/VariableLangevinIntegrator.h"
#include "../src/SimTKUtilities/SimTKOpenMMRealType.h"
#include "../src/sfmt/SFMT.h"
#include "sfmt/SFMT.h"
#include <iostream>
#include <vector>
......@@ -148,10 +148,12 @@ void testConstraints() {
Context context(system, integrator, platform);
vector<Vec3> positions(numParticles);
vector<Vec3> velocities(numParticles);
init_gen_rand(0);
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
for (int i = 0; i < numParticles; ++i) {
positions[i] = Vec3(i/2, (i+1)/2, 0);
velocities[i] = Vec3(genrand_real2()-0.5, genrand_real2()-0.5, genrand_real2()-0.5);
velocities[i] = Vec3(genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5);
}
context.setPositions(positions);
context.setVelocities(velocities);
......
platforms/cuda/tests/TestCudaVariableVerletIntegrator.cpp
View file @ b06fc4a7
......@@ -41,7 +41,7 @@
#include "openmm/System.h"
#include "openmm/VariableVerletIntegrator.h"
#include "../src/SimTKUtilities/SimTKOpenMMRealType.h"
#include "../src/sfmt/SFMT.h"
#include "sfmt/SFMT.h"
#include <iostream>
#include <vector>
......@@ -107,10 +107,12 @@ void testConstraints() {
Context context(system, integrator, platform);
vector<Vec3> positions(numParticles);
vector<Vec3> velocities(numParticles);
init_gen_rand(0);
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
for (int i = 0; i < numParticles; ++i) {
positions[i] = Vec3(i/2, (i+1)/2, 0);
velocities[i] = Vec3(genrand_real2()-0.5, genrand_real2()-0.5, genrand_real2()-0.5);
velocities[i] = Vec3(genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5);
}
context.setPositions(positions);
context.setVelocities(velocities);
......@@ -179,9 +181,11 @@ void testConstrainedClusters() {
positions[5] = Vec3(2, 0, 0);
positions[6] = Vec3(1, 1, 0);
vector<Vec3> velocities(numParticles);
init_gen_rand(0);
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
for (int i = 0; i < numParticles; ++i)
velocities[i] = Vec3(genrand_real2()-0.5, genrand_real2()-0.5, genrand_real2()-0.5);
velocities[i] = Vec3(genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5);
context.setPositions(positions);
context.setVelocities(velocities);
......
platforms/cuda/tests/TestCudaVerletIntegrator.cpp
View file @ b06fc4a7
......@@ -41,7 +41,7 @@
#include "openmm/System.h"
#include "openmm/VerletIntegrator.h"
#include "../src/SimTKUtilities/SimTKOpenMMRealType.h"
#include "../src/sfmt/SFMT.h"
#include "sfmt/SFMT.h"
#include <iostream>
#include <vector>
......@@ -107,10 +107,12 @@ void testConstraints() {
Context context(system, integrator, platform);
vector<Vec3> positions(numParticles);
vector<Vec3> velocities(numParticles);
init_gen_rand(0);
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
for (int i = 0; i < numParticles; ++i) {
positions[i] = Vec3(i/2, (i+1)/2, 0);
velocities[i] = Vec3(genrand_real2()-0.5, genrand_real2()-0.5, genrand_real2()-0.5);
velocities[i] = Vec3(genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5);
}
context.setPositions(positions);
context.setVelocities(velocities);
......@@ -171,9 +173,11 @@ void testConstrainedClusters() {
positions[5] = Vec3(2, 0, 0);
positions[6] = Vec3(1, 1, 0);
vector<Vec3> velocities(numParticles);
init_gen_rand(0);
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
for (int i = 0; i < numParticles; ++i)
velocities[i] = Vec3(genrand_real2()-0.5, genrand_real2()-0.5, genrand_real2()-0.5);
velocities[i] = Vec3(genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5);
context.setPositions(positions);
context.setVelocities(velocities);
......
platforms/cuda/tests/TstCudaUsingParameterFile.cpp
View file @ b06fc4a7
......@@ -62,7 +62,7 @@
#include "openmm/VerletIntegrator.h"
#include "openmm/VariableVerletIntegrator.h"
#include "openmm/BrownianIntegrator.h"
#include "../src/sfmt/SFMT.h"
#include "sfmt/SFMT.h"
// free-energy plugin includes
//#define INCLUDE_FREE_ENERGY_PLUGIN
......
platforms/opencl/tests/TestOpenCLAndersenThermostat.cpp
View file @ b06fc4a7
......@@ -41,7 +41,7 @@
#include "openmm/System.h"
#include "openmm/VerletIntegrator.h"
#include "../src/SimTKUtilities/SimTKOpenMMRealType.h"
#include "../src/sfmt/SFMT.h"
#include "sfmt/SFMT.h"
#include <iostream>
#include <vector>
......
platforms/opencl/tests/TestOpenCLBrownianIntegrator.cpp
View file @ b06fc4a7
......@@ -44,7 +44,7 @@
#include "openmm/System.h"
#include "openmm/BrownianIntegrator.h"
#include "../src/SimTKUtilities/SimTKOpenMMRealType.h"
#include "../src/sfmt/SFMT.h"
#include "sfmt/SFMT.h"
#include <iostream>
#include <vector>
......@@ -146,10 +146,12 @@ void testConstraints() {
Context context(system, integrator, platform);
vector<Vec3> positions(numParticles);
vector<Vec3> velocities(numParticles);
init_gen_rand(0);
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
for (int i = 0; i < numParticles; ++i) {
positions[i] = Vec3(i, 0, 0);
velocities[i] = Vec3(genrand_real2()-0.5, genrand_real2()-0.5, genrand_real2()-0.5);
velocities[i] = Vec3(genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5);
}
context.setPositions(positions);
context.setVelocities(velocities);
......
platforms/opencl/tests/TestOpenCLCMMotionRemover.cpp
View file @ b06fc4a7
......@@ -43,7 +43,7 @@
#include "openmm/LangevinIntegrator.h"
#include "openmm/VerletIntegrator.h"
#include "../src/SimTKUtilities/SimTKOpenMMRealType.h"
#include "../src/sfmt/SFMT.h"
#include "sfmt/SFMT.h"
#include <iostream>
#include <vector>
......@@ -78,10 +78,12 @@ void testMotionRemoval(Integrator& integrator) {
Context context(system, integrator, platform);
vector<Vec3> positions(numParticles);
vector<Vec3> velocities(numParticles);
init_gen_rand(0);
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
for (int i = 0; i < numParticles; ++i) {
positions[i] = Vec3((i%2 == 0 ? 2 : -2), (i%4 < 2 ? 2 : -2), (i < 4 ? 2 : -2));
velocities[i] = Vec3(genrand_real2()-0.5, genrand_real2()-0.5, genrand_real2()-0.5);
velocities[i] = Vec3(genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5);
}
context.setPositions(positions);
context.setVelocities(velocities);
......
platforms/opencl/tests/TestOpenCLCustomAngleForce.cpp
View file @ b06fc4a7
......@@ -40,7 +40,7 @@
#include "openmm/HarmonicAngleForce.h"
#include "openmm/System.h"
#include "openmm/VerletIntegrator.h"
#include "../src/sfmt/SFMT.h"
#include "sfmt/SFMT.h"
#include <iostream>
#include <vector>
......@@ -87,7 +87,9 @@ void testAngles() {
// Set the atoms in various positions, and verify that both systems give identical forces and energy.
init_gen_rand(0);
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
vector<Vec3> positions(4);
VerletIntegrator integrator1(0.01);
VerletIntegrator integrator2(0.01);
......@@ -95,7 +97,7 @@ void testAngles() {
Context c1(customSystem, integrator1, platform);
Context c2(harmonicSystem, integrator2, platform);
for (int j = 0; j < (int) positions.size(); j++)
positions[j] = Vec3(5.0*genrand_real2(), 5.0*genrand_real2(), 5.0*genrand_real2());
positions[j] = Vec3(5.0*genrand_real2(sfmt), 5.0*genrand_real2(sfmt), 5.0*genrand_real2(sfmt));
c1.setPositions(positions);
c2.setPositions(positions);
State s1 = c1.getState(State::Forces | State::Energy);
......
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