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41 #include "visibility.h"
50 void init_orires(FILE *fplog
,const gmx_mtop_t
*mtop
,
53 const gmx_multisim_t
*ms
,t_oriresdata
*od
,
55 /* Initializes all the orientation restraint stuff in *od */
57 real
calc_orires_dev(const gmx_multisim_t
*ms
,
58 int nfa
,const t_iatom fa
[],const t_iparams ip
[],
59 const t_mdatoms
*md
,const rvec x
[],
60 const t_pbc
*pbc
,t_fcdata
*fcd
,history_t
*hist
);
62 * Calculates the time averaged D matrices, the S matrix for each experiment.
63 * Returns the weighted RMS deviation of the orientation restraints.
67 void diagonalize_orires_tensors(t_oriresdata
*od
);
69 * Diagonalizes the order tensor(s) of the orienation restraints.
70 * For each experiment eig containts first 3 eigenvalues and then
71 * the 3 eigenvectors. The eigenvalues are ordered on magnitude.
75 void print_orires_log(FILE *log
,t_oriresdata
*od
);
76 /* Print order parameter, eigenvalues and eigenvectors to the log file */
79 /* 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 */