/usr/include/gromacs/ns.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.
*
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* check out http://www.gromacs.org for more information.
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#ifndef _ns_h
#define _ns_h
#include <stdio.h>
#include "visibility.h"
#include "sysstuff.h"
#include "typedefs.h"
#include "pbc.h"
#include "tgroup.h"
#include "network.h"
#ifdef __cplusplus
extern "C" {
#endif
/****************************************************
*
* U T I L I T I E S May be found in ns.c
*
****************************************************/
GMX_LIBMD_EXPORT
void init_neighbor_list(FILE *log, t_forcerec *fr, int homenr);
/*
* nn is the number of energy terms in the energy matrix
* (ngener*(ngener-1))/2
* start is the first atom on this processor
* homenr is the number of atoms on this processor
*/
int calc_naaj(int icg, int cgtot);
/* Calculate the number of charge groups to interact with for icg */
/****************************************************
*
* N E I G H B O R S E A R C H I N G
*
* Calls either ns5_core (when grid selected in .mdp file)
* or ns_simple_core (when simple selected in .mdp file)
*
* Return total number of pairs searched
*
****************************************************/
void init_ns(FILE *fplog, const t_commrec *cr,
gmx_ns_t *ns, t_forcerec *fr,
const gmx_mtop_t *mtop,
matrix box);
GMX_LIBMD_EXPORT
int search_neighbours(FILE *log, t_forcerec *fr,
rvec x[], matrix box,
gmx_localtop_t *top,
gmx_groups_t *groups,
t_commrec *cr,
t_nrnb *nrnb, t_mdatoms *md,
real *lambda, real *dvdlambda,
gmx_grppairener_t *grppener,
gmx_bool bFillGrid,
gmx_bool bDoLongRangeNS,
gmx_bool bPadListsForKernels);
/* Debugging routines from wnblist.c */
GMX_LIBMD_EXPORT
void dump_nblist(FILE *out, t_commrec *cr, t_forcerec *fr, int nDNL);
int read_nblist(FILE *in, FILE *out, int **mat, int natoms, gmx_bool bSymm);
/* Returns total number of neighbors. If bSymm the matrix is symmetrized. */
GMX_LIBMD_EXPORT
int natoms_beyond_ns_buffer(t_inputrec *ir, t_forcerec *fr, t_block *cgs,
matrix scale_tot, rvec *x);
/* Returns the number of atoms that moved beyond the ns buffer */
#ifdef __cplusplus
}
#endif
#endif /* _ns_h */
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