gmx::PlumedForceProvider Class Reference

#include <gromacs/applied_forces/plumed/plumedforceprovider.h>

Inheritance diagram for gmx::PlumedForceProvider:

Collaboration diagram for gmx::PlumedForceProvider:

Description

Implements IForceProvider for PLUMED.

Public Member Functions
	PlumedForceProvider (const PlumedOptions &options)
	Initialize the PLUMED interface with the given options. More...
void	writeCheckpointData ()
	Tells PLUMED to output the checkpoint data. More...
void	calculateForces (const ForceProviderInput &forceProviderInput, ForceProviderOutput *forceProviderOutput) override
	Calculate the forces with PLUMED. More...

Constructor & Destructor Documentation

gmx::PlumedForceProvider::PlumedForceProvider

(

const PlumedOptions &

options

)

Initialize the PLUMED interface with the given options.

Parameters

options

PLUMED options

Member Function Documentation

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

overridevirtual

Calculate the forces with PLUMED.

Parameters

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

Implements gmx::IForceProvider.

void gmx::PlumedForceProvider::writeCheckpointData

(

)

Tells PLUMED to output the checkpoint data.

If the PLUMED API version is not greater than 3 it will do nothing.

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

• src/gromacs/applied_forces/plumed/plumedforceprovider.h
• src/gromacs/applied_forces/plumed/plumedforceprovider.cpp