/usr/include/gromacs/coulomb.h is in gromacs-dev 4.6.5-1build1.
This file is owned by root:root, with mode 0o644.
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* This file is part of the GROMACS molecular simulation package.
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team,
* check out http://www.gromacs.org for more information.
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* David van der Spoel, Berk Hess, Erik Lindahl, and including many
* others, as listed in the AUTHORS file in the top-level source
* directory and at http://www.gromacs.org.
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#ifndef _coulomb_h
#define _coulomb_h
#include "visibility.h"
#include <stdio.h>
#include "typedefs.h"
#include "types/commrec.h"
#ifdef __cplusplus
extern "C" {
#endif
/* Ewald related stuff */
void
init_ewald_tab(ewald_tab_t *et, const t_commrec *cr, const t_inputrec *ir,
FILE *fp);
/* initialize the ewald table (as found in the t_forcerec) */
GMX_LIBGMX_EXPORT
real
calc_ewaldcoeff(real rc, real dtol);
/* Determines the Ewald parameter, both for Ewald and PME */
real
do_ewald(FILE *log, gmx_bool bVerbose,
t_inputrec *ir,
rvec x[], rvec f[],
real chargeA[], real chargeB[],
rvec box,
t_commrec *cr, int natoms,
matrix lrvir, real ewaldcoeff,
real lambda, real *dvdlambda,
ewald_tab_t et);
/* Do an Ewald calculation for the long range electrostatics. */
GMX_LIBGMX_EXPORT
real
ewald_LRcorrection(FILE *fp,
int start, int end,
t_commrec *cr, int thread, t_forcerec *fr,
real *chargeA, real *chargeB,
gmx_bool calc_excl_corr,
t_blocka *excl, rvec x[],
matrix box, rvec mu_tot[],
int ewald_geometry, real epsilon_surface,
rvec *f, tensor vir,
real lambda, real *dvdlambda);
/* Calculate the Long range correction to the Ewald sum,
* due to excluded pairs and/or surface dipole terms.
*/
GMX_LIBGMX_EXPORT
real
ewald_charge_correction(t_commrec *cr, t_forcerec *fr, real lambda, matrix box,
real *dvdlambda, tensor vir);
/* Calculate the Long range correction to the Ewald sum,
* due to a net system charge.
* Should only be called on one thread.
*/
/* Routines to set global constants for speeding up the calculation
* of potentials and forces.
*/
GMX_LIBGMX_EXPORT
void
set_shift_consts(FILE *log, real r1, real rc, rvec box,
t_forcerec *fr);
#ifdef __cplusplus
}
#endif
#endif
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