void ReferencePlatform::contextDestroyed(ContextImpl& context) const {
PlatformData* data = reinterpret_cast<PlatformData*>(context.getPlatformData());
delete data;
}
void CpuIntegrateLangevinStepKernel::execute(ContextImpl& context, const LangevinIntegrator& integrator) {
double temperature = integrator.getTemperature();
double friction = integrator.getFriction();
double stepSize = integrator.getStepSize();
vector<RealVec>& posData = extractPositions(context);
vector<RealVec>& velData = extractVelocities(context);
vector<RealVec>& forceData = extractForces(context);
if (dynamics == 0 || temperature != prevTemp || friction != prevFriction || stepSize != prevStepSize) {
// Recreate the computation objects with the new parameters.
if (dynamics)
delete dynamics;
RealOpenMM tau = (friction == 0.0 ? 0.0 : 1.0/friction);
dynamics = new CpuLangevinDynamics(context.getSystem().getNumParticles(), stepSize, tau, temperature, data.threads, data.random);
dynamics->setReferenceConstraintAlgorithm(&extractConstraints(context));
prevTemp = temperature;
prevFriction = friction;
prevStepSize = stepSize;
}
dynamics->update(context.getSystem(), posData, velData, forceData, masses, integrator.getConstraintTolerance());
ReferencePlatform::PlatformData* refData = reinterpret_cast<ReferencePlatform::PlatformData*>(context.getPlatformData());
refData->time += stepSize;
refData->stepCount++;
}
void OclMD::CpuPlatform::deleteData(ContextImpl& context) const {
CpuPlatform::PlatformData* data = reinterpret_cast<PlatformData*>(context.getPlatformData());
delete data;
}
