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.

Todo:: Extend this interface with a virial container and flag if the virial is needed here

Public Member Functions
virtual void	calculateForces (const t_commrec cr, const t_mdatoms mdatoms, const matrix box, double t, const rvec x, gmx::ForceWithVirial forceWithVirial)=0
	Computes forces. More...

Member Function Documentation

virtual void gmx::IForceProvider::calculateForces	(	const t_commrec *	cr,
		const t_mdatoms *	mdatoms,
		const matrix	box,
		double	t,
		const rvec *	x,
		gmx::ForceWithVirial *	forceWithVirial
	)

pure virtual

Computes forces.

Parameters

[in]	cr	Communication record for parallel operations
[in]	mdatoms	Atom information
[in]	box	The box
[in]	t	The actual time in the simulation (ps)
[in]	x	The coordinates
[in,out]	forceWithVirial	The forces and virial

Implemented in gmx::anonymous_namespace{electricfield.cpp}::ElectricField.

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

src/gromacs/mdtypes/iforceprovider.h

Description

Public Member Functions

Member Function Documentation