double StepKernel::QuadraticMinimize( OpenMM::ContextImpl &context, const Integrator &integrator, const double energy ) {
ProjectionVectors( integrator );
kNMLQuadraticMinimize( &quadmodule, data.contexts[0], integrator.getMaxEigenvalue(), energy, lastPE, *pPosqP, *modeWeights, *MinimizeLambda );
std::vector<float> tmp;
tmp.resize( 1 );
MinimizeLambda->download( tmp );
return tmp[0];
}
void StepKernel::LinearMinimize( OpenMM::ContextImpl &context, const Integrator &integrator, const double energy ) {
ProjectionVectors( integrator );
lastPE = energy;
kNMLLinearMinimize( &linmodule, data.contexts[0], integrator.getNumProjectionVectors(), integrator.getMaxEigenvalue(), *pPosqP, *modes, *modeWeights );
}
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
}
