void StepKernel::Integrate( OpenMM::ContextImpl &context, const Integrator &integrator ) {
ProjectionVectors( integrator );
#ifdef FAST_NOISE
// Add noise for step
kFastNoise( &fastmodule, data.contexts[0], integrator.getNumProjectionVectors(), ( float )( BOLTZ * integrator.getTemperature() ), iterations, *modes, *modeWeights, integrator.getMaxEigenvalue(), *NoiseValues, *pPosqP, integrator.getStepSize() );
#endif
// Calculate Constants
const double friction = integrator.getFriction();
context.updateContextState();
// Do Step
kNMLUpdate( &updatemodule,
data.contexts[0],
integrator.getStepSize(),
friction == 0.0f ? 0.0f : 1.0f / friction,
( float )( BOLTZ * integrator.getTemperature() ),
integrator.getNumProjectionVectors(), kIterations, *modes, *modeWeights, *NoiseValues ); // TMC setting parameters for this
}
void StepKernel::UpdateTime( const Integrator &integrator ) {
data.contexts[0]->setTime( data.contexts[0]->getTime() + integrator.getStepSize() );
data.contexts[0]->setStepCount( data.contexts[0]->getStepCount() + 1 );
data.contexts[0]->reorderAtoms();
}
