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PmeSolve Class Reference

#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

PmeSolve::PmeSolve ( int  numThreads,
int  nkx 
)

Constructor

Parameters
numThreadsThe number of OpenMP threads used during solve
nkxThe number of PME grid points along dimension X

Member Function Documentation

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

Solves PME for Coulomb.

Returns
the number of grid elements solved
int PmeSolve::solveLJYZX ( const gmx_pme_t &  pme,
gmx::ArrayRef< PmeAndFftGrids >  grids,
bool  useLBCombinationRule,
real  vol,
bool  computeEnergyAndVirial,
int  thread 
)

Solves PME for LJ.

Returns
the number of grid elements solved

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