ewald.cpp File Reference

#include "gmxpre.h"
#include "ewald.h"
#include <cmath>
#include <cstdio>
#include <cstdlib>
#include <algorithm>
#include <array>
#include <filesystem>
#include "gromacs/ewald/ewald_utils.h"
#include "gromacs/math/functions.h"
#include "gromacs/math/gmxcomplex.h"
#include "gromacs/math/units.h"
#include "gromacs/math/utilities.h"
#include "gromacs/math/vec.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/forcerec.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/mdtypes/interaction_const.h"
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/smalloc.h"

Include dependency graph for ewald.cpp:

Description

This file contains function definitions necessary for computing energies and forces for the plain-Ewald long-ranged part, and the correction for overall system charge for all Ewald-family methods.

Author

David van der Spoel david.nosp@m..van.nosp@m.dersp.nosp@m.oel@.nosp@m.icm.u.nosp@m.u.se

Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

Typedefs
using	cvec = std::array< t_complex, DIM >

Functions
static void	calc_lll (const rvec box, rvec lll)
	Calculates wave vectors.
static void	tabulateStructureFactors (int natom, gmx::ArrayRef< const gmx::RVec > x, int kmax, cvec **eir, const rvec lll)
	Make tables for the structure factor parts.
real	do_ewald (bool havePbcXY2Walls, real wallEwaldZfac, real epsilonR, FreeEnergyPerturbationType freeEnergyPerturbationType, gmx::ArrayRef< const gmx::RVec > coords, gmx::ArrayRef< gmx::RVec > forces, gmx::ArrayRef< const real > chargeA, gmx::ArrayRef< const real > chargeB, const matrix box, const t_commrec *commrec, int natoms, matrix lrvir, real ewaldcoeff, real lambda, real *dvdlambda, gmx_ewald_tab_t *et)
	Do the long-ranged part of an Ewald calculation.
real	ewald_charge_correction (const t_commrec *commrec, const real epsilonR, const real ewaldcoeffQ, gmx::ArrayRef< const double > qsum, const real lambda, const matrix box, real *dvdlambda, tensor vir)
	Calculate the correction to the Ewald sum, due to a net system charge. More...

Function Documentation

real ewald_charge_correction	(	const t_commrec *	commrec,
		real	epsilonR,
		real	ewaldcoeffQ,
		gmx::ArrayRef< const double >	qsum,
		real	lambda,
		const matrix	box,
		real *	dvdlambda,
		tensor	vir
	)

Calculate the correction to the Ewald sum, due to a net system charge.

Should only be called on one thread.