gmx::NNPotForceProvider Class Reference

#include <gromacs/applied_forces/nnpot/nnpotforceprovider.h>

Inheritance diagram for gmx::NNPotForceProvider:

Collaboration diagram for gmx::NNPotForceProvider:

Description

NNPotForceProvider class

Implements the IForceProvider interface for the NNPot force provider.

Public Member Functions
	NNPotForceProvider (const NNPotParameters &, const MDLogger *logger)
	~NNPotForceProvider ()
	Destroy force provider for NNPot.
void	calculateForces (const ForceProviderInput &fInput, ForceProviderOutput *fOutput) override
	Calculate forces of NNPot. More...
void	gatherAtomNumbersIndices ()
	Gather atom numbers and indices. Triggered on AtomsRedistributed signal.
void	gatherAtomPositions (ArrayRef< const RVec > pos)
	Gather atom positions for NN input.

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

Implements gmx::IForceProvider.

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

• src/gromacs/applied_forces/nnpot/nnpotforceprovider.h
• src/gromacs/applied_forces/nnpot/nnpotforceprovider.cpp
• src/gromacs/applied_forces/nnpot/nnpotforceprovider_stub.cpp