src/gromacs/gmxlib/disre.h

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  37 #ifndef GMX_GMXLIB_DISRE_H
  38 #define GMX_GMXLIB_DISRE_H
  39
  40 #include <stdio.h>
  41
  42 #include "gromacs/topology/ifunc.h"
  43 #include "gromacs/utility/basedefinitions.h"
  44
  45 struct gmx_mtop_t;
  46 struct history_t;
  47 struct t_commrec;
  48 struct t_inputrec;
  49 struct t_state;
  50
  51 #ifdef __cplusplus
  52 extern "C" {
  53 #endif
  54
  55 struct t_commrec;
  56 struct t_pbc;
  57
  58 void init_disres(FILE *fplog, const struct gmx_mtop_t *mtop,
  59                  t_inputrec *ir, const struct t_commrec *cr,
  60                  t_fcdata *fcd, t_state *state, gmx_bool bIsREMD);
  61 /* Initiate *fcd data, must be called once, nbonds is the number
  62  * of iatoms in the ilist of the idef struct.
  63  * When time averaging is used, the history is initialized in state,
  64  * unless it was read before from a checkpoint file.
  65  * The implementation of distance restraints with -multi
  66  * must differ according to whether REMD is active.
  67  */
  68
  69 void calc_disres_R_6(int nfa, const t_iatom *fa, const t_iparams ip[],
  70                      const rvec *x, const struct t_pbc *pbc,
  71                      t_fcdata *fcd, history_t *hist);
  72 /* Calculates r and r^-3 (inst. and time averaged) for all pairs
  73  * and the ensemble averaged r^-6 (inst. and time averaged) for all restraints
  74  */
  75
  76 t_ifunc ta_disres;
  77 /* Calculate the distance restraint forces, return the potential */
  78
  79 void update_disres_history(t_fcdata *fcd, history_t *hist);
  80 /* Copy the new time averages that have been calculated in calc_disres_R_6 */
  81
  82 #ifdef __cplusplus
  83 }
  84 #endif
  85
  86 #endif  /* _disre_h */