/usr/include/gromacs/orires.h is in gromacs-dev 4.6.5-1build1.
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* This file is part of the GROMACS molecular simulation package.
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#ifndef _orires_h
#define _orires_h
#include "visibility.h"
#include "sysstuff.h"
#include "typedefs.h"
#ifdef __cplusplus
extern "C" {
#endif
GMX_LIBGMX_EXPORT
void init_orires(FILE *fplog, const gmx_mtop_t *mtop,
rvec x[],
const t_inputrec *ir,
const gmx_multisim_t *ms, t_oriresdata *od,
t_state *state);
/* Initializes all the orientation restraint stuff in *od */
real calc_orires_dev(const gmx_multisim_t *ms,
int nfa, const t_iatom fa[], const t_iparams ip[],
const t_mdatoms *md, const rvec x[],
const t_pbc *pbc, t_fcdata *fcd, history_t *hist);
/*
* Calculates the time averaged D matrices, the S matrix for each experiment.
* Returns the weighted RMS deviation of the orientation restraints.
*/
GMX_LIBGMX_EXPORT
void diagonalize_orires_tensors(t_oriresdata *od);
/*
* Diagonalizes the order tensor(s) of the orienation restraints.
* For each experiment eig containts first 3 eigenvalues and then
* the 3 eigenvectors. The eigenvalues are ordered on magnitude.
*/
GMX_LIBGMX_EXPORT
void print_orires_log(FILE *log, t_oriresdata *od);
/* Print order parameter, eigenvalues and eigenvectors to the log file */
t_ifunc orires;
/* Does only the orientation restraint force calculation */
GMX_LIBGMX_EXPORT
void update_orires_history(t_fcdata *fcd, history_t *hist);
/* Copy the new time averages that have been calculated in calc_orires_dev */
#ifdef __cplusplus
}
#endif
#endif /* _orires_h */
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