Ejemplo n.º 1
0
void ReferencePlatform::contextDestroyed(ContextImpl& context) const {
    PlatformData* data = reinterpret_cast<PlatformData*>(context.getPlatformData());
    delete data;
}
Ejemplo n.º 2
0
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++;
}
Ejemplo n.º 3
0
void OclMD::CpuPlatform::deleteData(ContextImpl& context) const {
    CpuPlatform::PlatformData* data = reinterpret_cast<PlatformData*>(context.getPlatformData());
    delete data;
}