#include <gromacs/ewald/pme_solve.h>

Description

Class for solving PME for Coulomb and LJ.

Public Member Functions
	PmeSolve (int numThreads, int nkx)

int	solveCoulombYZX (const gmx_pme_t &pme, t_complex *grid, real vol, bool computeEnergyAndVirial, int thread)
	Solves PME for Coulomb. More...

int	solveLJYZX (const gmx_pme_t &pme, gmx::ArrayRef< PmeAndFftGrids > grids, bool useLBCombinationRule, real vol, bool computeEnergyAndVirial, int thread)
	Solves PME for LJ. More...

void	getCoulombEnergyAndVirial (PmeOutput *output) const
	Get Coulomb energy and virial.

void	getLJEnergyAndVirial (PmeOutput *output) const
	Get LJ energy and virial.

Constructor & Destructor Documentation

Constructor

Parameters

numThreads	The number of OpenMP threads used during solve
nkx	The number of PME grid points along dimension X

int PmeSolve::solveCoulombYZX	(	const gmx_pme_t &	pme,
		t_complex *	grid,
		real	vol,
		bool	computeEnergyAndVirial,
		int	thread
	)

Solves PME for Coulomb.

int PmeSolve::solveLJYZX	(	const gmx_pme_t &	pme,
		gmx::ArrayRef< PmeAndFftGrids >	grids,
		bool	useLBCombinationRule,
		real	vol,
		bool	computeEnergyAndVirial,
		int	thread
	)

Solves PME for LJ.

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