gmx::IForceProvider Class Reference

#include <gromacs/mdtypes/iforceprovider.h>

Inheritance diagram for gmx::IForceProvider:

Description

Interface for a component that provides forces during MD.

Modules implementing IMDModule generally implement this internally, and use IMDModule::initForceProviders() to register their implementation in ForceProviders.

The interface most likely requires additional generalization for use in other modules than the current electric field implementation.

The forces that are produced by force providers are not taken into account in the calculation of the virial. When applicable, the provider should compute its own virial contribution.

Public Member Functions
virtual void	calculateForces (const ForceProviderInput &forceProviderInput, ForceProviderOutput *forceProviderOutput)=0
	Computes forces. More...

Member Function Documentation

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

pure virtual

Computes forces.

Parameters

[in]	forceProviderInput	struct that collects input data for the force providers
[in,out]	forceProviderOutput	struct that collects output data of the force providers

Implemented in gmx::RestraintForceProvider, gmx::anonymous_namespace{electricfield.cpp}::ElectricField, gmx::DensityFittingForceProvider, and gmx::QMMMForceProvider.

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

• src/gromacs/mdtypes/iforceprovider.h