Description

Implements the IForceProvider interface for the NNPot force provider.

Public Member Functions
	NNPotForceProvider (const NNPotParameters &, const MDLogger &logger, const MpiComm &mpiComm)

	~NNPotForceProvider ()
	Destroy force provider for NNPot.

void	calculateForces (const ForceProviderInput &fInput, ForceProviderOutput *fOutput) override
	Calculate forces of NNPot. More...

void	gatherAtomNumbersIndices (const MDModulesAtomsRedistributedSignal &signal)
	Gather atom numbers and indices. Triggered on AtomsRedistributed signal.

void	gatherAtomPositions (ArrayRef< const RVec > pos)
	Gather atom positions for NN input.

void	setMMPositionsAndCharges (ArrayRef< const RVec > pos, ArrayRef< const real > charges)
	Gather MM atom positions and charges for MM input.

std::vector< LinkFrontierAtom >	constructLinkFrontier (const std::vector< LinkFrontierAtom > &linkFrontier)
	Gather link frontier information.

void	setPairlist (const MDModulesPairlistConstructedSignal &signal)
	Set pairlist from PlainPairlistRanges notification and filter non-input atom pairs.

Member Function Documentation

void gmx::NNPotForceProvider::calculateForces	(	const ForceProviderInput &	fInput,
		ForceProviderOutput *	fOutput
	)

overridevirtual

Calculate forces of NNPot.

Prepares the input for the neural network model triggers model inference.

Parameters

[in]	fInput	input for force provider
[out]	fOutput	output for force provider

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