src/gromacs/listed-forces/position-restraints.h

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  37 /*! \libinternal \file
  38  *
  39  * \brief This file contains declarations necessary for low-level
  40  * functions for computing energies and forces for position
  41  * restraints.
  42  *
  43  * \author Mark Abraham <mark.j.abraham@gmail.com>
  44  * \inlibraryapi
  45  * \ingroup module_listed-forces
  46  */
  47
  48 #ifndef GMX_LISTED_FORCES_POSITION_RESTRAINTS_H
  49 #define GMX_LISTED_FORCES_POSITION_RESTRAINTS_H
  50
  51 #include <stdio.h>
  52
  53 #include "gromacs/math/vectypes.h"
  54 #include "gromacs/utility/real.h"
  55
  56 #ifdef __cplusplus
  57 extern "C" {
  58 #endif
  59
  60 struct gmx_enerdata_t;
  61 struct gmx_wallcycle;
  62 struct t_forcerec;
  63 struct t_idef;
  64 struct t_lambda;
  65 struct t_nrnb;
  66 struct t_pbc;
  67
  68 /*! \brief Helper function that wraps calls to posres */
  69 void
  70 posres_wrapper(t_nrnb             *nrnb,
  71                const t_idef       *idef,
  72                const struct t_pbc *pbc,
  73                const rvec          x[],
  74                gmx_enerdata_t     *enerd,
  75                real               *lambda,
  76                t_forcerec         *fr);
  77
  78 /*! \brief Helper function that wraps calls to posres for free-energy
  79     pertubation */
  80 void
  81 posres_wrapper_lambda(struct gmx_wallcycle *wcycle,
  82                       const t_lambda       *fepvals,
  83                       const t_idef         *idef,
  84                       const struct t_pbc   *pbc,
  85                       const rvec            x[],
  86                       gmx_enerdata_t       *enerd,
  87                       real                 *lambda,
  88                       t_forcerec           *fr);
  89
  90 /*! \brief Helper function that wraps calls to fbposres for
  91     free-energy perturbation */
  92 void fbposres_wrapper(t_nrnb             *nrnb,
  93                       const t_idef       *idef,
  94                       const struct t_pbc *pbc,
  95                       const rvec          x[],
  96                       gmx_enerdata_t     *enerd,
  97                       t_forcerec         *fr);
  98
  99 #ifdef __cplusplus
 100 }
 101 #endif
 102
 103 #endif