include/orires.h

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  38
  39 #ifndef _orires_h
  40 #define _orires_h
  41 #include "visibility.h"
  42 #include "sysstuff.h"
  43 #include "typedefs.h"
  44
  45 #ifdef __cplusplus
  46 extern "C" {
  47 #endif
  48
  49 GMX_LIBGMX_EXPORT
  50 void init_orires(FILE *fplog, const gmx_mtop_t *mtop,
  51                  rvec x[],
  52                  const t_inputrec *ir,
  53                  const gmx_multisim_t *ms, t_oriresdata *od,
  54                  t_state *state);
  55 /* Initializes all the orientation restraint stuff in *od */
  56
  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);
  61 /*
  62  * Calculates the time averaged D matrices, the S matrix for each experiment.
  63  * Returns the weighted RMS deviation of the orientation restraints.
  64  */
  65
  66 GMX_LIBGMX_EXPORT
  67 void diagonalize_orires_tensors(t_oriresdata *od);
  68 /*
  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.
  72  */
  73
  74 GMX_LIBGMX_EXPORT
  75 void print_orires_log(FILE *log, t_oriresdata *od);
  76 /* Print order parameter, eigenvalues and eigenvectors to the log file */
  77
  78 t_ifunc orires;
  79 /* Does only the orientation restraint force calculation */
  80
  81 GMX_LIBGMX_EXPORT
  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 */
  84
  85 #ifdef __cplusplus
  86 }
  87 #endif
  88
  89 #endif  /* _orires_h */