src/mdlib/gmx_qhop_parm.h

   1 #ifndef _GMX_QHOP_PARM_H
   2 #define _GMX_QHOP_PARM_H
   3
   4 typedef struct gmx_qhop *gmx_qhop_t;
   5
   6 /* Return a new gmx_qhop structure */
   7 extern gmx_qhop_t gmx_qhop_init();
   8
   9 /* These function get and set the obvious */
  10 extern void gmx_qhop_set_donor(gmx_qhop_t gqh,char *donor);
  11
  12 extern void gmx_qhop_set_acceptor(gmx_qhop_t gqh,char *acceptor);
  13
  14 extern char *gmx_qhop_get_donor(gmx_qhop_t gqh);
  15
  16 extern char *gmx_qhop_get_acceptor(gmx_qhop_t gqh);
  17
  18 /* Add parameter to gqh, return 1 if OK, 0 if not OK */
  19 extern int gmx_qhop_add_param(gmx_qhop_t gqh,char *name,char *value,char *unit);
  20
  21 /* Lists the parameters, one by one on repeatedly calling the
  22    function. Returns 1 if OK, 0 if not OK */
  23 extern int gmx_qhop_get_param(gmx_qhop_t gqh,char **name,char **value,char **unit);
  24
  25 /* Return a value corresponding to name in *x. Return 1 of OK, 0 if
  26    not OK */
  27 extern int gmx_qhop_get_value(gmx_qhop_t gqh,char *name,double *x);
  28
  29 /* Liberate memory */
  30 extern void gmx_qhop_done(gmx_qhop_t gqh);
  31
  32 #endif