include/disre.h

   1 /*
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   9  *                        VERSION 3.2.0
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  35
  36 #ifndef _disre_h
  37 #define _disre_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #ifdef __cplusplus
  44 extern "C" {
  45 #endif
  46
  47 #include "sysstuff.h"
  48 #include "typedefs.h"
  49
  50 extern void init_disres(FILE *fplog,const gmx_mtop_t *mtop,
  51                         t_inputrec *ir,const t_commrec *cr,bool bPartDecomp,
  52                         t_fcdata *fcd,t_state *state);
  53 /* Initiate *fcd data, must be called once, nbonds is the number
  54  * of iatoms in the ilist of the idef struct.
  55  * When time averaging is used, the history is initialized in state,
  56  * unless it was read before from a checkpoint file.
  57  */
  58
  59 extern void calc_disres_R_6(const gmx_multisim_t *ms,
  60                             int nfa,const t_iatom *fa,const t_iparams ip[],
  61                             const rvec *x,const t_pbc *pbc,
  62                             t_fcdata *fcd,history_t *hist);
  63 /* Calculates r and r^-3 (inst. and time averaged) for all pairs
  64  * and the ensemble averaged r^-6 (inst. and time averaged) for all restraints
  65  */
  66
  67 extern t_ifunc ta_disres;
  68 /* Calculate the distance restraint forces, return the potential */
  69
  70 extern void update_disres_history(t_fcdata *fcd,history_t *hist);
  71 /* Copy the new time averages that have been calculated in calc_disres_R_6 */
  72
  73 #ifdef __cplusplus
  74 }
  75 #endif
  76
  77 #endif  /* _disre_h */