Description

Implements IForceProvider for density-fitting forces.

Public Member Functions
	DensityFittingForceProvider (const DensityFittingParameters &parameters, basic_mdspan< const float, dynamicExtents3D > referenceDensity, const TranslateAndScale &transformationToDensityLattice, const LocalAtomSet &localAtomSet, PbcType 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...

void	writeCheckpointData (MDModulesWriteCheckpointData checkpointWriting, std::string_view moduleName)
	Write internal density fitting data to checkpoint file. More...

Member Function Documentation

void gmx::DensityFittingForceProvider::calculateForces	(	const ForceProviderInput &	forceProviderInput,
		ForceProviderOutput *	forceProviderOutput
	)

overridevirtual

Calculate forces that maximise goodness-of-fit with a reference density map.

Parameters

[in]	forceProviderInput	input for force provider
[out]	forceProviderOutput	output for force provider

void gmx::DensityFittingForceProvider::writeCheckpointData	(	MDModulesWriteCheckpointData	checkpointWriting,
		std::string_view	moduleName
	)

Write internal density fitting data to checkpoint file.

Parameters

[in]	checkpointWriting	enables writing to the Key-Value-Tree that is used for storing the checkpoint information
[in]	moduleName	names the module that is checkpointing this force-provider

Note: The provided state to checkpoint has to change if checkpointing is moved before the force provider call in the MD-loop.

The documentation for this class was generated from the following files: