src/gromacs/listed-forces/disre.h

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  37 /*! \libinternal \file
  38  * \brief
  39  * Declares functions for handling distance restraints.
  40  *
  41  * \inlibraryapi
  42  * \ingroup module_listed-forces
  43  */
  44 #ifndef GMX_LISTED_FORCES_DISRE_H
  45 #define GMX_LISTED_FORCES_DISRE_H
  46
  47 #include <cstdio>
  48
  49 #include "gromacs/topology/ifunc.h"
  50 #include "gromacs/utility/basedefinitions.h"
  51
  52 struct gmx_mtop_t;
  53 struct gmx_multisim_t;
  54 class history_t;
  55 struct t_commrec;
  56 struct t_inputrec;
  57 struct t_pbc;
  58 class t_state;
  59
  60 /*! \brief
  61  * Initiates *fcd data.
  62  *
  63  * Must be called once, nbonds is the number
  64  * of iatoms in the ilist of the idef struct.
  65  * When time averaging is used, the history is initialized in state,
  66  * unless it was read before from a checkpoint file.
  67  * The implementation of distance restraints with -multidir
  68  * must differ according to whether REMD is active.
  69  */
  70 void init_disres(FILE *fplog, const gmx_mtop_t *mtop,
  71                  t_inputrec *ir, const t_commrec *cr,
  72                  const gmx_multisim_t *ms,
  73                  t_fcdata *fcd, t_state *state, gmx_bool bIsREMD);
  74
  75 /*! \brief
  76  * Calculates r and r^-3 (inst. and time averaged) for all pairs
  77  * and the ensemble averaged r^-6 (inst. and time averaged) for all restraints
  78  */
  79 void calc_disres_R_6(const t_commrec *cr,
  80                      const gmx_multisim_t *ms,
  81                      int nfa, const t_iatom *fa,
  82                      const rvec *x, const t_pbc *pbc,
  83                      t_fcdata *fcd, history_t *hist);
  84
  85 //! Calculates the distance restraint forces, return the potential.
  86 t_ifunc ta_disres;
  87
  88 //! Copies the new time averages that have been calculated in calc_disres_R_6.
  89 void update_disres_history(const t_fcdata *fcd, history_t *hist);
  90
  91 #endif