void* MonteCarloBarostatProxy::deserialize(const SerializationNode& node) const { if (node.getIntProperty("version") != 1) throw OpenMMException("Unsupported version number"); MonteCarloBarostat* force = NULL; try { force = new MonteCarloBarostat(node.getDoubleProperty("pressure"), node.getDoubleProperty("temperature"), node.getIntProperty("frequency")); force->setForceGroup(node.getIntProperty("forceGroup", 0)); force->setRandomNumberSeed(node.getIntProperty("randomSeed")); return force; } catch (...) { if (force != NULL) delete force; throw; } }
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); NonbondedForce* forceField = new NonbondedForce(); forceField->setNonbondedMethod(NonbondedForce::CutoffPeriodic); for (int i = 0; i < numParticles; ++i) { system.addParticle(2.0); forceField->addParticle((i%2 == 0 ? 1.0 : -1.0), 1.0, 5.0); } system.addForce(forceField); MonteCarloBarostat* barostat = new MonteCarloBarostat(pressure, temp, 1); system.addForce(barostat); ASSERT(barostat->usesPeriodicBoundaryConditions()); ASSERT(system.usesPeriodicBoundaryConditions()); vector<Vec3> positions(numParticles); vector<Vec3> velocities(numParticles); 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(0, 0, 0); } // Try twice with the same random seed. barostat->setRandomNumberSeed(5); Context context(system, integrator, platform); context.setPositions(positions); context.setVelocities(velocities); integrator.step(10); State state1 = context.getState(State::Positions); context.reinitialize(); context.setPositions(positions); context.setVelocities(velocities); integrator.step(10); State state2 = context.getState(State::Positions); // Try twice with a different random seed. barostat->setRandomNumberSeed(10); context.reinitialize(); context.setPositions(positions); context.setVelocities(velocities); integrator.step(10); State state3 = context.getState(State::Positions); context.reinitialize(); context.setPositions(positions); context.setVelocities(velocities); integrator.step(10); State state4 = context.getState(State::Positions); // Compare the results. for (int i = 0; i < numParticles; i++) { for (int j = 0; j < 3; j++) { ASSERT(state1.getPositions()[i][j] == state2.getPositions()[i][j]); ASSERT(state3.getPositions()[i][j] == state4.getPositions()[i][j]); ASSERT(state1.getPositions()[i][j] != state3.getPositions()[i][j]); } } }