/usr/include/gromacs/legacyheaders/shellfc.h is in libgromacs-dev 5.1.2-1ubuntu1.
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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* Copyright (c) 2013,2014, by the GROMACS development team, led by
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#include "gromacs/legacyheaders/typedefs.h"
#include "gromacs/legacyheaders/vsite.h"
#include "gromacs/timing/wallcycle.h"
#ifdef __cplusplus
extern "C" {
#endif
struct t_graph;
/* Initialization function, also predicts the initial shell postions.
* If x!=NULL, the shells are predict for the global coordinates x.
*/
gmx_shellfc_t init_shell_flexcon(FILE *fplog,
gmx_mtop_t *mtop, int nflexcon,
rvec *x);
/* Get the local shell with domain decomposition */
void make_local_shells(t_commrec *cr, t_mdatoms *md,
gmx_shellfc_t shfc);
/* Optimize shell positions */
int relax_shell_flexcon(FILE *log, t_commrec *cr, gmx_bool bVerbose,
gmx_int64_t mdstep, t_inputrec *inputrec,
gmx_bool bDoNS, int force_flags,
gmx_localtop_t *top,
gmx_constr_t constr,
gmx_enerdata_t *enerd, t_fcdata *fcd,
t_state *state, rvec f[],
tensor force_vir,
t_mdatoms *md,
t_nrnb *nrnb, gmx_wallcycle_t wcycle,
struct t_graph *graph,
gmx_groups_t *groups,
gmx_shellfc_t shfc,
t_forcerec *fr,
gmx_bool bBornRadii,
double t, rvec mu_tot,
gmx_bool *bConverged,
gmx_vsite_t *vsite,
FILE *fp_field);
#ifdef __cplusplus
}
#endif
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