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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 */
