src/gromacs/domdec/mdsetup.h

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  35
  36 /*! \libinternal \file
  37  * \brief Contains functions relevant to simulation setup in MD drivers
  38  *
  39  * \inlibraryapi
  40  * \ingroup module_domdec
  41  */
  42
  43 #ifndef GMX_DOMDEC_MDSETUP_H
  44 #define GMX_DOMDEC_MDSETUP_H
  45
  46 struct bonded_threading_t;
  47 struct gmx_localtop_t;
  48 struct gmx_mtop_t;
  49 struct gmx_shellfc_t;
  50 struct gmx_vsite_t;
  51 struct t_commrec;
  52 struct t_forcerec;
  53 struct t_graph;
  54 struct t_inputrec;
  55 struct t_mdatoms;
  56
  57 namespace gmx
  58 {
  59 class Constraints;
  60 class MDAtoms;
  61 }
  62
  63 /*! \brief Gets the local shell with domain decomposition
  64  *
  65  * \param[in]     cr        Communication record
  66  * \param[in]     md        The MD atom data
  67  * \param[in,out] shfc      The shell/flexible-constraint data
  68  */
  69 void make_local_shells(const t_commrec *cr,
  70                        const t_mdatoms *md,
  71                        gmx_shellfc_t   *shfc);
  72
  73 /*! \brief Sets atom data for several MD algorithms
  74  *
  75  * Most MD algorithms require two different setup calls:
  76  * one for initialization and parameter setting and one for atom data setup.
  77  * This routine sets the atom data for the (locally available) atoms.
  78  * This is called at the start of serial runs and during domain decomposition.
  79  *
  80  * \param[in]     cr         Communication record
  81  * \param[in]     ir         Input parameter record
  82  * \param[in]     top_global The global topology
  83  * \param[in,out] top        The local topology
  84  * \param[in,out] fr         The force calculation parameter/data record
  85  * \param[out]    graph      The molecular graph, can be NULL
  86  * \param[out]    mdAtoms    The MD atom data
  87  * \param[in,out] constr     The constraints handler, can be NULL
  88  * \param[in,out] vsite      The virtual site data, can be NULL
  89  * \param[in,out] shellfc    The shell/flexible-constraint data, can be NULL
  90  */
  91 void mdAlgorithmsSetupAtomData(const t_commrec                 *cr,
  92                                const t_inputrec                *ir,
  93                                const gmx_mtop_t                &top_global,
  94                                gmx_localtop_t                  *top,
  95                                t_forcerec                      *fr,
  96                                t_graph                        **graph,
  97                                gmx::MDAtoms                    *mdAtoms,
  98                                gmx::Constraints                *constr,
  99                                gmx_vsite_t                     *vsite,
 100                                gmx_shellfc_t                   *shellfc);
 101
 102 #endif