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

   1 /*
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  35 /*! \defgroup module_listed-forces Interactions between lists of particles
  36  * \ingroup group_mdrun
  37  *
  38  * \brief Handles computing energies and forces for listed
  39  * interactions.
  40  *
  41  * Located here is the the code for
  42  * - computing energies and forces for interactions between a small
  43      number of particles, e.g bonds, position restraints and listed
  44      non-bonded interactions (e.g. 1-4).
  45  * - high-level functions used by mdrun for computing a set of such
  46      quantities
  47  * - managing thread-wise decomposition, thread-local buffer output,
  48      and reduction of output data across threads.
  49  *
  50  * \author Mark Abraham <mark.j.abraham@gmail.com>
  51  *
  52  */
  53 /*! \file
  54  *
  55  * \brief This file contains declarations of high-level functions used
  56  * by mdrun to compute energies and forces for listed interactions.
  57  *
  58  * Clients of libgromacs that want to evaluate listed interactions
  59  * should call functions declared here.
  60  *
  61  * \author Mark Abraham <mark.j.abraham@gmail.com>
  62  *
  63  * \inpublicapi
  64  * \ingroup module_listed-forces
  65  */
  66 #ifndef GMX_LISTED_FORCES_LISTED_FORCES_H
  67 #define GMX_LISTED_FORCES_LISTED_FORCES_H
  68
  69 #include "gromacs/legacyheaders/typedefs.h"
  70
  71 struct gmx_multisim_t;
  72 struct t_fcdata;
  73
  74 #ifdef __cplusplus
  75 extern "C" {
  76 #endif
  77
  78 /*! \brief Return whether this is an interaction that actually
  79  * calculates a potential and works on multiple atoms (not e.g. a
  80  * connection or a position restraint).
  81  *
  82  * \todo This function could go away when idef is not a big bucket of
  83  * everything. */
  84 gmx_bool
  85 ftype_is_bonded_potential(int ftype);
  86
  87 /*! \brief Calculates all listed force interactions.
  88  *
  89  * Note that pbc_full is used only for position restraints, and is
  90  * not initialized if there are none. */
  91 void calc_listed(const struct gmx_multisim_t *ms,
  92                  struct gmx_wallcycle *wcycle,
  93                  const t_idef *idef,
  94                  const rvec x[], history_t *hist,
  95                  rvec f[], t_forcerec *fr,
  96                  const struct t_pbc *pbc, const struct t_pbc *pbc_full,
  97                  const struct t_graph *g,
  98                  gmx_enerdata_t *enerd, t_nrnb *nrnb, real *lambda,
  99                  const t_mdatoms *md,
 100                  struct t_fcdata *fcd, int *ddgatindex,
 101                  int force_flags);
 102
 103 /*! \brief As calc_listed(), but only determines the potential energy
 104  * for the perturbed interactions.
 105  *
 106  * The shift forces in fr are not affected. */
 107 void calc_listed_lambda(const t_idef *idef,
 108                         const rvec x[],
 109                         t_forcerec *fr,
 110                         const struct t_pbc *pbc, const struct t_graph *g,
 111                         gmx_grppairener_t *grpp, real *epot, t_nrnb *nrnb,
 112                         real *lambda,
 113                         const t_mdatoms *md,
 114                         struct t_fcdata *fcd, int *global_atom_index);
 115
 116 /*! \brief Do all aspects of energy and force calculations for mdrun
 117  * on the set of listed interactions */
 118 void
 119 do_force_listed(struct gmx_wallcycle           *wcycle,
 120                 matrix                          box,
 121                 const t_lambda                 *fepvals,
 122                 const struct gmx_multisim_t    *ms,
 123                 const t_idef                   *idef,
 124                 const rvec                      x[],
 125                 history_t                      *hist,
 126                 rvec                            f[],
 127                 t_forcerec                     *fr,
 128                 const struct t_pbc             *pbc,
 129                 const struct t_graph           *graph,
 130                 gmx_enerdata_t                 *enerd,
 131                 t_nrnb                         *nrnb,
 132                 real                           *lambda,
 133                 const t_mdatoms                *md,
 134                 struct t_fcdata                *fcd,
 135                 int                            *global_atom_index,
 136                 int                             flags);
 137
 138 #ifdef __cplusplus
 139 }
 140 #endif
 141
 142 #endif