Gromacs
2020.1
|
#include <gromacs/applied_forces/densityfittingforceprovider.h>
Implements IForceProvider for density-fitting forces.
Public Member Functions | |
DensityFittingForceProvider (const DensityFittingParameters ¶meters, basic_mdspan< const float, dynamicExtents3D > referenceDensity, const TranslateAndScale &transformationToDensityLattice, const LocalAtomSet &localAtomSet, int pbcType, double simulationTimeStep, const DensityFittingForceProviderState &state) | |
Construct force provider for density fitting from its parameters. | |
void | calculateForces (const ForceProviderInput &forceProviderInput, ForceProviderOutput *forceProviderOutput) override |
Calculate forces that maximise goodness-of-fit with a reference density map. More... | |
const DensityFittingForceProviderState & | stateToCheckpoint () |
Return the state of the forceprovider to be checkpointed TODO update this routine if checkpointing is moved to the beginning of the md loop. | |
|
overridevirtual |
Calculate forces that maximise goodness-of-fit with a reference density map.
[in] | forceProviderInput | input for force provider |
[out] | forceProviderOutput | output for force provider |
Implements gmx::IForceProvider.