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38 #include "visibility.h"
47 void init_orires(FILE *fplog,const gmx_mtop_t *mtop,
50 const gmx_multisim_t *ms,t_oriresdata *od,
52 /* Initializes all the orientation restraint stuff in *od */
54 real calc_orires_dev(const gmx_multisim_t *ms,
55 int nfa,const t_iatom fa[],const t_iparams ip[],
56 const t_mdatoms *md,const rvec x[],
57 const t_pbc *pbc,t_fcdata *fcd,history_t *hist);
59 * Calculates the time averaged D matrices, the S matrix for each experiment.
60 * 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.
72 void print_orires_log(FILE *log,t_oriresdata *od);
73 /* Print order parameter, eigenvalues and eigenvectors to the log file */
76 /* Does only the orientation restraint force calculation */
79 void update_orires_history(t_fcdata *fcd,history_t *hist);
80 /* Copy the new time averages that have been calculated in calc_orires_dev */
86 #endif /* _orires_h */