src/gromacs/gmxlib/orires.h

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  37 #ifndef GMX_GMXLIB_ORIRES_H
  38 #define GMX_GMXLIB_ORIRES_H
  39
  40 #include <stdio.h>
  41
  42 #include "gromacs/topology/ifunc.h"
  43
  44 #ifdef __cplusplus
  45 extern "C" {
  46 #endif
  47
  48 struct gmx_mtop_t;
  49 struct gmx_multisim_t;
  50 struct history_t;
  51 struct t_inputrec;
  52 struct t_pbc;
  53 struct t_commrec;
  54 struct t_fcdata;
  55 struct t_oriresdata;
  56 struct t_state;
  57
  58 void init_orires(FILE *fplog, const gmx_mtop_t *mtop,
  59                  rvec x[],
  60                  const t_inputrec *ir,
  61                  const struct t_commrec *cr, t_oriresdata *od,
  62                  t_state *state);
  63 /* Decides whether orientation restraints can work, and initializes
  64    all the orientation restraint stuff in *od (and assumes *od is
  65    already allocated. */
  66
  67 real calc_orires_dev(const struct gmx_multisim_t *ms,
  68                      int nfa, const t_iatom fa[], const t_iparams ip[],
  69                      const t_mdatoms *md, const rvec x[],
  70                      const struct t_pbc *pbc, t_fcdata *fcd, history_t *hist);
  71 /*
  72  * Calculates the time averaged D matrices, the S matrix for each experiment.
  73  * Returns the weighted RMS deviation of the orientation restraints.
  74  */
  75
  76 void diagonalize_orires_tensors(t_oriresdata *od);
  77 /*
  78  * Diagonalizes the order tensor(s) of the orienation restraints.
  79  * For each experiment eig containts first 3 eigenvalues and then
  80  * the 3 eigenvectors. The eigenvalues are ordered on magnitude.
  81  */
  82
  83 void print_orires_log(FILE *log, t_oriresdata *od);
  84 /* Print order parameter, eigenvalues and eigenvectors to the log file */
  85
  86 t_ifunc orires;
  87 /* Does only the orientation restraint force calculation */
  88
  89 void update_orires_history(t_fcdata *fcd, history_t *hist);
  90 /* Copy the new time averages that have been calculated in calc_orires_dev */
  91
  92 #ifdef __cplusplus
  93 }
  94 #endif
  95
  96 #endif  /* _orires_h */