/usr/include/gromacs/legacyheaders/disre.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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#ifndef _disre_h
#define _disre_h
#include <stdio.h>
#include "gromacs/legacyheaders/typedefs.h"
#ifdef __cplusplus
extern "C" {
#endif
struct t_pbc;
void init_disres(FILE *fplog, const gmx_mtop_t *mtop,
t_inputrec *ir, const t_commrec *cr,
t_fcdata *fcd, t_state *state, gmx_bool bIsREMD);
/* Initiate *fcd data, must be called once, nbonds is the number
* of iatoms in the ilist of the idef struct.
* When time averaging is used, the history is initialized in state,
* unless it was read before from a checkpoint file.
* The implementation of distance restraints with -multi
* must differ according to whether REMD is active.
*/
void calc_disres_R_6(int nfa, const t_iatom *fa, const t_iparams ip[],
const rvec *x, const struct t_pbc *pbc,
t_fcdata *fcd, history_t *hist);
/* Calculates r and r^-3 (inst. and time averaged) for all pairs
* and the ensemble averaged r^-6 (inst. and time averaged) for all restraints
*/
t_ifunc ta_disres;
/* Calculate the distance restraint forces, return the potential */
void update_disres_history(t_fcdata *fcd, history_t *hist);
/* Copy the new time averages that have been calculated in calc_disres_R_6 */
#ifdef __cplusplus
}
#endif
#endif /* _disre_h */
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