include/orires.h

   1 /*
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  36
  37 #ifndef _orires_h
  38 #define _orires_h
  39
  40 #ifdef HAVE_CONFIG_H
  41 #include <config.h>
  42 #endif
  43
  44 #ifdef CPLUSPLUS
  45 extern "C" {
  46 #endif
  47
  48 #include "sysstuff.h"
  49 #include "typedefs.h"
  50
  51 extern void init_orires(FILE *fplog,const gmx_mtop_t *mtop,
  52                         rvec x[],
  53                         const t_inputrec *ir,
  54                         const gmx_multisim_t *ms,t_oriresdata *od,
  55                         t_state *state);
  56 /* Initializes all the orientation restraint stuff in *od */
  57
  58 extern real calc_orires_dev(const gmx_multisim_t *ms,
  59                             int nfa,const t_iatom fa[],const t_iparams ip[],
  60                             const t_mdatoms *md,const rvec x[],
  61                             const t_pbc *pbc,t_fcdata *fcd,history_t *hist);
  62 /*
  63  * Calculates the time averaged D matrices, the S matrix for each experiment.
  64  * Returns the weighted RMS deviation of the orientation restraints.
  65  */
  66
  67 extern 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 extern void print_orires_log(FILE *log,t_oriresdata *od);
  75 /* Print order parameter, eigenvalues and eigenvectors to the log file */
  76
  77 extern t_ifunc orires;
  78 /* Does only the orientation restraint force calculation */
  79
  80 extern void update_orires_history(t_fcdata *fcd,history_t *hist);
  81 /* Copy the new time averages that have been calculated in calc_orires_dev */
  82
  83 #ifdef CPLUSPLUS
  84 }
  85 #endif
  86
  87 #endif  /* _orires_h */