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Commit f322abd1 authored by peastman's avatar peastman
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Merge pull request #858 from peastman/reference 

Simplification to reference platform tests
parents 476c1bab f66c9b61
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Showing with 28 additions and 52 deletions
platforms/reference/tests/TestReferenceLangevinIntegrator.cpp
View file @ f322abd1
......@@ -48,10 +48,11 @@
using namespace OpenMM;
using namespace std;
ReferencePlatform platform;
const double TOL = 1e-5;
void testSingleBond() {
ReferencePlatform platform;
System system;
system.addParticle(2.0);
system.addParticle(2.0);
......@@ -97,7 +98,6 @@ void testSingleBond() {
void testTemperature() {
const int numParticles = 8;
const double temp = 100.0;
ReferencePlatform platform;
System system;
LangevinIntegrator integrator(temp, 2.0, 0.01);
NonbondedForce* forceField = new NonbondedForce();
......@@ -132,7 +132,6 @@ void testTemperature() {
void testConstraints() {
const int numParticles = 8;
const double temp = 100.0;
ReferencePlatform platform;
System system;
LangevinIntegrator integrator(temp, 2.0, 0.01);
integrator.setConstraintTolerance(1e-5);
......@@ -172,7 +171,6 @@ void testConstraints() {
}
void testConstrainedMasslessParticles() {
ReferencePlatform platform;
System system;
system.addParticle(0.0);
system.addParticle(1.0);
......@@ -207,7 +205,6 @@ void testRandomSeed() {
const int numParticles = 8;
const double temp = 100.0;
const double collisionFreq = 10.0;
ReferencePlatform platform;
System system;
LangevinIntegrator integrator(temp, 2.0, 0.01);
NonbondedForce* forceField = new NonbondedForce();
......
platforms/reference/tests/TestReferenceLocalEnergyMinimizer.cpp
View file @ f322abd1
......@@ -45,6 +45,8 @@
using namespace OpenMM;
using namespace std;
ReferencePlatform platform;
void testHarmonicBonds() {
const int numParticles = 10;
System system;
......@@ -64,7 +66,6 @@ void testHarmonicBonds() {
// Minimize it and check that all bonds are at their equilibrium distances.
VerletIntegrator integrator(0.01);
ReferencePlatform platform;
Context context(system, integrator, platform);
context.setPositions(positions);
LocalEnergyMinimizer::minimize(context, 1e-5);
......@@ -105,7 +106,6 @@ void testLargeSystem() {
// Minimize it and verify that the energy has decreased.
ReferencePlatform platform;
VerletIntegrator integrator(0.01);
Context context(system, integrator, platform);
context.setPositions(positions);
......@@ -167,7 +167,6 @@ void testVirtualSites() {
// Minimize it and verify that the energy has decreased.
ReferencePlatform platform;
VerletIntegrator integrator(0.01);
Context context(system, integrator, platform);
context.setPositions(positions);
......
platforms/reference/tests/TestReferenceMonteCarloAnisotropicBarostat.cpp
View file @ f322abd1
......@@ -51,6 +51,8 @@
using namespace OpenMM;
using namespace std;
ReferencePlatform platform;
void testIdealGas() {
const int numParticles = 64;
const int frequency = 10;
......@@ -63,7 +65,6 @@ void testIdealGas() {
// Create a gas of noninteracting particles.
ReferencePlatform platform;
System system;
system.setDefaultPeriodicBoxVectors(Vec3(initialLength, 0, 0), Vec3(0, 0.5*initialLength, 0), Vec3(0, 0, 2*initialLength));
vector<Vec3> positions(numParticles);
......@@ -124,7 +125,6 @@ void testIdealGasAxis(int axis) {
// Create a gas of noninteracting particles.
ReferencePlatform platform;
System system;
system.setDefaultPeriodicBoxVectors(Vec3(initialLength, 0, 0), Vec3(0, 0.5*initialLength, 0), Vec3(0, 0, 2*initialLength));
vector<Vec3> positions(numParticles);
......@@ -182,7 +182,6 @@ void testRandomSeed() {
const int numParticles = 8;
const double temp = 100.0;
const double pressure = 1.5;
ReferencePlatform platform;
System system;
system.setDefaultPeriodicBoxVectors(Vec3(8, 0, 0), Vec3(0, 8, 0), Vec3(0, 0, 8));
VerletIntegrator integrator(0.01);
......@@ -255,7 +254,6 @@ void testTriclinic() {
// Create a gas of noninteracting particles.
ReferencePlatform platform;
System system;
Vec3 initialBox[3];
initialBox[0] = Vec3(initialLength, 0, 0);
......@@ -347,7 +345,6 @@ void testEinsteinCrystal() {
const double pres3[] = {2.0, 8.0, 15.0};
const double initialVolume = numParticles*BOLTZ*temp/pressureInMD;
const double initialLength = std::pow(initialVolume, 1.0/3.0);
ReferencePlatform platform;
vector<double> initialPositions(3);
vector<double> results;
// Run four groups of anisotropic simulations; scaling just x, y, z, then all three.
......
platforms/reference/tests/TestReferenceMonteCarloBarostat.cpp
View file @ f322abd1
......@@ -49,8 +49,9 @@
using namespace OpenMM;
using namespace std;
ReferencePlatform platform;
void testChangingBoxSize() {
ReferencePlatform platform;
System system;
system.setDefaultPeriodicBoxVectors(Vec3(4, 0, 0), Vec3(0, 5, 0), Vec3(0, 0, 6));
system.addParticle(1.0);
......@@ -100,7 +101,6 @@ void testIdealGas() {
// Create a gas of noninteracting particles.
ReferencePlatform platform;
System system;
system.setDefaultPeriodicBoxVectors(Vec3(initialLength, 0, 0), Vec3(0, 0.5*initialLength, 0), Vec3(0, 0, 2*initialLength));
vector<Vec3> positions(numParticles);
......@@ -148,7 +148,6 @@ void testRandomSeed() {
const int numParticles = 8;
const double temp = 100.0;
const double pressure = 1.5;
ReferencePlatform platform;
System system;
system.setDefaultPeriodicBoxVectors(Vec3(8, 0, 0), Vec3(0, 8, 0), Vec3(0, 0, 8));
VerletIntegrator integrator(0.01);
......
platforms/reference/tests/TestReferenceMonteCarloMembraneBarostat.cpp
View file @ f322abd1
......@@ -49,6 +49,8 @@
using namespace OpenMM;
using namespace std;
ReferencePlatform platform;
void testIdealGas(MonteCarloMembraneBarostat::XYMode xymode, MonteCarloMembraneBarostat::ZMode zmode) {
const int numParticles = 64;
const int frequency = 1;
......@@ -63,7 +65,6 @@ void testIdealGas(MonteCarloMembraneBarostat::XYMode xymode, MonteCarloMembraneB
// Create a gas of noninteracting particles.
ReferencePlatform platform;
System system;
system.setDefaultPeriodicBoxVectors(Vec3(initialLength, 0, 0), Vec3(0, 0.5*initialLength, 0), Vec3(0, 0, 2*initialLength));
vector<Vec3> positions(numParticles);
......@@ -121,7 +122,6 @@ void testRandomSeed() {
const double temp = 100.0;
const double pressure = 1.5;
const double tension = 0.3;
ReferencePlatform platform;
System system;
system.setDefaultPeriodicBoxVectors(Vec3(8, 0, 0), Vec3(0, 8, 0), Vec3(0, 0, 8));
VerletIntegrator integrator(0.01);
......
platforms/reference/tests/TestReferenceNonbondedForce.cpp
View file @ f322abd1
......@@ -48,10 +48,11 @@
using namespace OpenMM;
using namespace std;
ReferencePlatform platform;
const double TOL = 1e-5;
void testCoulomb() {
ReferencePlatform platform;
System system;
system.addParticle(1.0);
system.addParticle(1.0);
......@@ -76,7 +77,6 @@ void testCoulomb() {
}
void testLJ() {
ReferencePlatform platform;
System system;
system.addParticle(1.0);
system.addParticle(1.0);
......@@ -103,7 +103,6 @@ void testLJ() {
}
void testExclusionsAnd14() {
ReferencePlatform platform;
System system;
VerletIntegrator integrator(0.01);
NonbondedForce* nonbonded = new NonbondedForce();
......@@ -190,7 +189,6 @@ void testExclusionsAnd14() {
}
void testCutoff() {
ReferencePlatform platform;
System system;
system.addParticle(1.0);
system.addParticle(1.0);
......@@ -229,7 +227,6 @@ void testCutoff() {
}
void testCutoff14() {
ReferencePlatform platform;
System system;
VerletIntegrator integrator(0.01);
NonbondedForce* nonbonded = new NonbondedForce();
......@@ -326,7 +323,6 @@ void testCutoff14() {
}
void testPeriodic() {
ReferencePlatform platform;
System system;
system.addParticle(1.0);
system.addParticle(1.0);
......@@ -363,7 +359,6 @@ void testPeriodic() {
}
void testTriclinic() {
ReferencePlatform platform;
System system;
system.addParticle(1.0);
system.addParticle(1.0);
......@@ -432,7 +427,6 @@ void testDispersionCorrection() {
int numParticles = gridSize*gridSize*gridSize;
double boxSize = gridSize*0.7;
double cutoff = boxSize/3;
ReferencePlatform platform;
System system;
VerletIntegrator integrator(0.01);
NonbondedForce* nonbonded = new NonbondedForce();
......@@ -496,7 +490,6 @@ void testDispersionCorrection() {
}
void testSwitchingFunction(NonbondedForce::NonbondedMethod method) {
ReferencePlatform platform;
System system;
system.setDefaultPeriodicBoxVectors(Vec3(6, 0, 0), Vec3(0, 6, 0), Vec3(0, 0, 6));
system.addParticle(1.0);
......
platforms/reference/tests/TestReferencePeriodicTorsionForce.cpp
View file @ f322abd1
......@@ -46,10 +46,11 @@
using namespace OpenMM;
using namespace std;
ReferencePlatform platform;
const double TOL = 1e-5;
void testPeriodicTorsions() {
ReferencePlatform platform;
System system;
system.addParticle(1.0);
system.addParticle(1.0);
......
platforms/reference/tests/TestReferenceRBTorsionForce.cpp
View file @ f322abd1
......@@ -46,10 +46,11 @@
using namespace OpenMM;
using namespace std;
ReferencePlatform platform;
const double TOL = 1e-5;
void testRBTorsions() {
ReferencePlatform platform;
System system;
system.addParticle(1.0);
system.addParticle(1.0);
......
platforms/reference/tests/TestReferenceRandom.cpp
View file @ f322abd1
......@@ -43,6 +43,8 @@
using namespace OpenMM;
using namespace std;
ReferencePlatform platform;
void testGaussian() {
const int numValues = 10000000;
double mean = 0.0;
......@@ -74,7 +76,6 @@ void testRandomVelocities() {
const int numParticles = 10000;
const double temperture = 100.0;
ReferencePlatform platform;
System system;
VerletIntegrator integrator(0.01);
for (int i = 0; i < numParticles; ++i)
......
platforms/reference/tests/TestReferenceSettle.cpp
View file @ f322abd1
......@@ -47,12 +47,13 @@
using namespace OpenMM;
using namespace std;
ReferencePlatform platform;
void testConstraints() {
const int numMolecules = 10;
const int numParticles = numMolecules*3;
const int numConstraints = numMolecules*3;
const double temp = 100.0;
ReferencePlatform platform;
System system;
LangevinIntegrator integrator(temp, 2.0, 0.001);
integrator.setConstraintTolerance(1e-5);
......
platforms/reference/tests/TestReferenceVariableLangevinIntegrator.cpp
View file @ f322abd1
......@@ -48,10 +48,11 @@
using namespace OpenMM;
using namespace std;
ReferencePlatform platform;
const double TOL = 1e-5;
void testSingleBond() {
ReferencePlatform platform;
System system;
system.addParticle(2.0);
system.addParticle(2.0);
......@@ -97,7 +98,6 @@ void testSingleBond() {
void testTemperature() {
const int numParticles = 8;
const double temp = 100.0;
ReferencePlatform platform;
System system;
VariableLangevinIntegrator integrator(temp, 5.0, 5e-5);
NonbondedForce* forceField = new NonbondedForce();
......@@ -133,7 +133,6 @@ void testTemperature() {
void testConstraints() {
const int numParticles = 8;
const double temp = 100.0;
ReferencePlatform platform;
System system;
VariableLangevinIntegrator integrator(temp, 2.0, 1e-5);
integrator.setConstraintTolerance(1e-5);
......@@ -174,7 +173,6 @@ void testConstraints() {
}
void testConstrainedMasslessParticles() {
ReferencePlatform platform;
System system;
system.addParticle(0.0);
system.addParticle(1.0);
......@@ -208,7 +206,6 @@ void testConstrainedMasslessParticles() {
void testRandomSeed() {
const int numParticles = 8;
const double temp = 100.0;
ReferencePlatform platform;
System system;
VariableLangevinIntegrator integrator(temp, 2.0, 1e-5);
NonbondedForce* forceField = new NonbondedForce();
......@@ -276,7 +273,6 @@ void testArgonBox() {
// Create a box of argon atoms.
ReferencePlatform platform;
System system;
NonbondedForce* nonbonded = new NonbondedForce();
vector<Vec3> positions;
......
platforms/reference/tests/TestReferenceVariableVerletIntegrator.cpp
View file @ f322abd1
......@@ -48,10 +48,11 @@
using namespace OpenMM;
using namespace std;
ReferencePlatform platform;
const double TOL = 1e-5;
void testSingleBond() {
ReferencePlatform platform;
System system;
system.addParticle(2.0);
system.addParticle(2.0);
......@@ -89,7 +90,6 @@ void testSingleBond() {
void testConstraints() {
const int numParticles = 8;
const double temp = 500.0;
ReferencePlatform platform;
System system;
VariableVerletIntegrator integrator(1e-5);
integrator.setConstraintTolerance(1e-5);
......@@ -148,7 +148,6 @@ void testConstraints() {
void testConstrainedClusters() {
const int numParticles = 7;
const double temp = 500.0;
ReferencePlatform platform;
System system;
VariableVerletIntegrator integrator(1e-5);
integrator.setConstraintTolerance(1e-5);
......@@ -211,7 +210,6 @@ void testConstrainedClusters() {
}
void testConstrainedMasslessParticles() {
ReferencePlatform platform;
System system;
system.addParticle(0.0);
system.addParticle(1.0);
......@@ -255,7 +253,6 @@ void testArgonBox() {
// Create a box of argon atoms.
ReferencePlatform platform;
System system;
NonbondedForce* nonbonded = new NonbondedForce();
vector<Vec3> positions;
......
platforms/reference/tests/TestReferenceVerletIntegrator.cpp
View file @ f322abd1
......@@ -48,10 +48,11 @@
using namespace OpenMM;
using namespace std;
ReferencePlatform platform;
const double TOL = 1e-5;
void testSingleBond() {
ReferencePlatform platform;
System system;
system.addParticle(2.0);
system.addParticle(2.0);
......@@ -88,7 +89,6 @@ void testSingleBond() {
void testConstraints() {
const int numParticles = 8;
const double temp = 500.0;
ReferencePlatform platform;
System system;
VerletIntegrator integrator(0.002);
integrator.setConstraintTolerance(1e-5);
......@@ -139,7 +139,6 @@ void testConstraints() {
void testConstrainedClusters() {
const int numParticles = 7;
const double temp = 500.0;
ReferencePlatform platform;
System system;
VerletIntegrator integrator(0.001);
integrator.setConstraintTolerance(1e-5);
......@@ -201,7 +200,6 @@ void testConstrainedClusters() {
}
void testConstrainedMasslessParticles() {
ReferencePlatform platform;
System system;
system.addParticle(0.0);
system.addParticle(1.0);
......
platforms/reference/tests/TestReferenceVirtualSites.cpp
View file @ f322abd1
......@@ -50,11 +50,12 @@
using namespace OpenMM;
using namespace std;
ReferencePlatform platform;
/**
* Check that massless particles are handled correctly.
*/
void testMasslessParticle() {
ReferencePlatform platform;
System system;
system.addParticle(0.0);
system.addParticle(1.0);
......@@ -91,7 +92,6 @@ void testMasslessParticle() {
* Test a TwoParticleAverageSite virtual site.
*/
void testTwoParticleAverage() {
ReferencePlatform platform;
System system;
system.addParticle(1.0);
system.addParticle(1.0);
......@@ -128,7 +128,6 @@ void testTwoParticleAverage() {
* Test a ThreeParticleAverageSite virtual site.
*/
void testThreeParticleAverage() {
ReferencePlatform platform;
System system;
system.addParticle(1.0);
system.addParticle(1.0);
......@@ -170,7 +169,6 @@ void testThreeParticleAverage() {
* Test an OutOfPlaneSite virtual site.
*/
void testOutOfPlane() {
ReferencePlatform platform;
System system;
system.addParticle(1.0);
system.addParticle(1.0);
......@@ -223,7 +221,6 @@ void testLocalCoordinates() {
const Vec3 xWeights(-1.0, 0.5, 0.5);
const Vec3 yWeights(0.0, -1.0, 1.0);
const Vec3 localPosition(0.4, 0.3, 0.2);
ReferencePlatform platform;
System system;
system.addParticle(1.0);
system.addParticle(1.0);
......@@ -299,7 +296,6 @@ void testLocalCoordinates() {
* when using virtual sites.
*/
void testConservationLaws() {
ReferencePlatform platform;
System system;
NonbondedForce* forceField = new NonbondedForce();
system.addForce(forceField);
......
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