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43 #include "gromacs/legacyheaders/typedefs.h"
51 void init_orires(FILE *fplog, const gmx_mtop_t *mtop,
54 const t_commrec *cr, t_oriresdata *od,
56 /* Decides whether orientation restraints can work, and initializes
57 all the orientation restraint stuff in *od (and assumes *od is
60 real calc_orires_dev(const gmx_multisim_t *ms,
61 int nfa, const t_iatom fa[], const t_iparams ip[],
62 const t_mdatoms *md, const rvec x[],
63 const struct t_pbc *pbc, t_fcdata *fcd, history_t *hist);
65 * Calculates the time averaged D matrices, the S matrix for each experiment.
66 * Returns the weighted RMS deviation of the orientation restraints.
69 void diagonalize_orires_tensors(t_oriresdata *od);
71 * Diagonalizes the order tensor(s) of the orienation restraints.
72 * For each experiment eig containts first 3 eigenvalues and then
73 * the 3 eigenvectors. The eigenvalues are ordered on magnitude.
76 void print_orires_log(FILE *log, t_oriresdata *od);
77 /* Print order parameter, eigenvalues and eigenvectors to the log file */
80 /* Does only the orientation restraint force calculation */
82 void update_orires_history(t_fcdata *fcd, history_t *hist);
83 /* Copy the new time averages that have been calculated in calc_orires_dev */
89 #endif /* _orires_h */