Description

Helper struct that bundles data for passing it over to the force providers.

This is a short-lived container that bundles up all necessary input data for the force providers. Its only purpose is to allow calling forceProviders->calculateForces() with just two arguments, one being the container for the input data, the other the container for the output data.

Both ForceProviderInput as well as ForceProviderOutput only package existing data structs together for handing it over to calculateForces(). Apart from the POD entries they own nothing.

Public Member Functions
	ForceProviderInput (ArrayRef< const RVec > x, int homenr, ArrayRef< const real > chargeA, ArrayRef< const real > massT, double time, int64_t step, const matrix box, const MpiComm &mpiComm, const gmx_domdec_t *dd)
	Constructor assembles all necessary force provider input data. More...

Public Attributes
ArrayRef< const RVec >	x_
	The atomic positions.

int	homenr_

ArrayRef< const real >	chargeA_

ArrayRef< const real >	massT_

double	t_
	The current time in the simulation.

int64_t	step_
	The current step in the simulation.

matrix	box_ = { { 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 } }
	The simulation box.

const MpiComm &	mpiComm_
	Communication object for my group.

const gmx_domdec_t *	dd_
	Domain decomposition object, deprecated.

Constructor & Destructor Documentation

gmx::ForceProviderInput::ForceProviderInput	(	ArrayRef< const RVec >	x,
		int	homenr,
		ArrayRef< const real >	chargeA,
		ArrayRef< const real >	massT,
		double	time,
		int64_t	step,
		const matrix	box,
		const MpiComm &	mpiComm,
		const gmx_domdec_t *	dd
	)

inline

Constructor assembles all necessary force provider input data.

Parameters

[in]	x	Atomic positions.
[in]	homenr	Number of atoms on the domain.
[in]	chargeA	Atomic charges for atoms on the domain.
[in]	massT	Atomic masses for atoms on the domain.
[in]	time	The current time in the simulation.
[in]	step	The current step in the simulation
[in]	box	The simulation box.
[in]	mpiComm	Communication object for my group.
[in]	dd	Domain decomposition object, pass nullptr when DD is not in use.

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

src/gromacs/mdtypes/iforceprovider.h

Description

Public Member Functions

Public Attributes

Constructor & Destructor Documentation