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48 void init_orires(FILE *fplog, const gmx_mtop_t *mtop,
51 const gmx_multisim_t *ms, t_oriresdata *od,
53 /* Initializes all the orientation restraint stuff in *od */
55 real calc_orires_dev(const gmx_multisim_t *ms,
56 int nfa, const t_iatom fa[], const t_iparams ip[],
57 const t_mdatoms *md, const rvec x[],
58 const t_pbc *pbc, t_fcdata *fcd, history_t *hist);
60 * Calculates the time averaged D matrices, the S matrix for each experiment.
61 * Returns the weighted RMS deviation of the orientation restraints.
64 void diagonalize_orires_tensors(t_oriresdata *od);
66 * Diagonalizes the order tensor(s) of the orienation restraints.
67 * For each experiment eig containts first 3 eigenvalues and then
68 * the 3 eigenvectors. The eigenvalues are ordered on magnitude.
71 void print_orires_log(FILE *log, t_oriresdata *od);
72 /* Print order parameter, eigenvalues and eigenvectors to the log file */
75 /* Does only the orientation restraint force calculation */
77 void update_orires_history(t_fcdata *fcd, history_t *hist);
78 /* Copy the new time averages that have been calculated in calc_orires_dev */
84 #endif /* _orires_h */