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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 63 additions and 39 deletions
platforms/reference/tests/TestReferenceCustomHbondForce.cpp
View file @ b06fc4a7
......@@ -42,7 +42,7 @@
#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>
......@@ -105,7 +105,9 @@ void testHbond() {
// 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);
......@@ -113,7 +115,7 @@ void testHbond() {
Context c1(customSystem, integrator1, platform);
Context c2(standardSystem, integrator2, platform);
for (int j = 0; j < (int) positions.size(); j++)
positions[j] = Vec3(2.0*genrand_real2(), 2.0*genrand_real2(), 2.0*genrand_real2());
positions[j] = Vec3(2.0*genrand_real2(sfmt), 2.0*genrand_real2(sfmt), 2.0*genrand_real2(sfmt));
c1.setPositions(positions);
c2.setPositions(positions);
State s1 = c1.getState(State::Forces | State::Energy);
......
platforms/reference/tests/TestReferenceCustomNonbondedForce.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 "ReferencePlatform.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/reference/tests/TestReferenceCustomTorsionForce.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>
......@@ -89,7 +89,9 @@ 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);
......@@ -97,7 +99,7 @@ void testTorsions() {
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);
......
platforms/reference/tests/TestReferenceEwald.cpp
View file @ b06fc4a7
......@@ -40,7 +40,7 @@
#include "openmm/System.h"
#include "openmm/VerletIntegrator.h"
#include "../src/SimTKUtilities/SimTKOpenMMRealType.h"
#include "../src/sfmt/SFMT.h"
#include "sfmt/SFMT.h"
#include "openmm/HarmonicBondForce.h"
#include <iostream>
#include <vector>
......@@ -312,11 +312,13 @@ 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);
ReferencePlatform platform;
......
platforms/reference/tests/TestReferenceGBSAOBCForce.cpp
View file @ b06fc4a7
......@@ -41,7 +41,7 @@
#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>
......@@ -144,9 +144,11 @@ void testForce() {
// Set random 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 < numParticles; ++i)
positions[i] = Vec3(5.0*genrand_real2(), 5.0*genrand_real2(), 5.0*genrand_real2());
positions[i] = Vec3(5.0*genrand_real2(sfmt), 5.0*genrand_real2(sfmt), 5.0*genrand_real2(sfmt));
context.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
......
platforms/reference/tests/TestReferenceGBVIForce.cpp
View file @ b06fc4a7
......@@ -43,7 +43,7 @@
#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/reference/tests/TestReferenceLangevinIntegrator.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>
......@@ -147,10 +147,12 @@ 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/reference/tests/TestReferenceNeighborList.cpp
View file @ b06fc4a7
......@@ -31,7 +31,7 @@
#include "../../../tests/AssertionUtilities.h"
#include "../src/SimTKReference/ReferenceNeighborList.h"
#include "../src/sfmt/SFMT.h"
#include "sfmt/SFMT.h"
#include <cassert>
#include <iostream>
......@@ -103,12 +103,14 @@ void testPeriodic() {
const double cutoff = 3.0;
const RealOpenMM periodicBoxSize[3] = {20.0, 15.0, 22.0};
RealOpenMM* particleList[numParticles];
init_gen_rand(0);
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
for (int i = 0; i <numParticles; i++) {
particleList[i] = new RealOpenMM[3];
particleList[i][0] = (RealOpenMM) (genrand_real2()*periodicBoxSize[0]*3);
particleList[i][1] = (RealOpenMM) (genrand_real2()*periodicBoxSize[1]*3);
particleList[i][2] = (RealOpenMM) (genrand_real2()*periodicBoxSize[2]*3);
particleList[i][0] = (RealOpenMM) (genrand_real2(sfmt)*periodicBoxSize[0]*3);
particleList[i][1] = (RealOpenMM) (genrand_real2(sfmt)*periodicBoxSize[1]*3);
particleList[i][2] = (RealOpenMM) (genrand_real2(sfmt)*periodicBoxSize[2]*3);
}
vector<set<int> > exclusions(numParticles);
NeighborList neighborList;
......
platforms/reference/tests/TestReferenceVariableLangevinIntegrator.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/reference/tests/TestReferenceVariableVerletIntegrator.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>
......@@ -104,10 +104,12 @@ 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);
......@@ -176,9 +178,11 @@ 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/reference/tests/TestReferenceVerletIntegrator.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>
......@@ -103,10 +103,12 @@ 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);
......@@ -167,9 +169,11 @@ 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);
......
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