src/gromacs/mdlib/force.h

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  37 #ifndef GMX_MDLIB_FORCE_H
  38 #define GMX_MDLIB_FORCE_H
  39
  40 #include "gromacs/domdec/dlbtiming.h"
  41 #include "gromacs/math/paddedvector.h"
  42 #include "gromacs/math/vectypes.h"
  43 #include "gromacs/utility/arrayref.h"
  44
  45 struct gmx_edsam;
  46 struct gmx_enerdata_t;
  47 struct gmx_groups_t;
  48 struct gmx_grppairener_t;
  49 struct gmx_localtop_t;
  50 struct gmx_multisim_t;
  51 struct gmx_vsite_t;
  52 struct gmx_wallcycle;
  53 class history_t;
  54 struct t_blocka;
  55 struct t_commrec;
  56 struct t_fcdata;
  57 struct t_forcerec;
  58 struct t_graph;
  59 struct t_idef;
  60 struct t_inputrec;
  61 struct t_lambda;
  62 struct t_mdatoms;
  63 struct t_nrnb;
  64
  65 namespace gmx
  66 {
  67 class Awh;
  68 class ForceWithVirial;
  69 class MDLogger;
  70 }
  71
  72 void init_enerdata(int ngener, int n_lambda, gmx_enerdata_t *enerd);
  73 /* Intializes the energy storage struct */
  74
  75 void destroy_enerdata(gmx_enerdata_t *enerd);
  76 /* Free all memory associated with enerd */
  77
  78 void reset_foreign_enerdata(gmx_enerdata_t *enerd);
  79 /* Resets only the foreign energy data */
  80
  81 void reset_enerdata(gmx_enerdata_t *enerd);
  82 /* Resets the energy data */
  83
  84 void sum_epot(gmx_grppairener_t *grpp, real *epot);
  85 /* Locally sum the non-bonded potential energy terms */
  86
  87 void sum_dhdl(gmx_enerdata_t *enerd, gmx::ArrayRef<const real> lambda, t_lambda *fepvals);
  88 /* Sum the free energy contributions */
  89
  90 void do_force(FILE                                     *log,
  91               const t_commrec                          *cr,
  92               const gmx_multisim_t                     *ms,
  93               const t_inputrec                         *inputrec,
  94               gmx::Awh                                 *awh,
  95               gmx_int64_t                               step,
  96               t_nrnb                                   *nrnb,
  97               gmx_wallcycle                            *wcycle,
  98               // TODO top can be const when the group scheme no longer
  99               // builds exclusions during neighbor searching within
 100               // do_force_cutsGROUP.
 101               gmx_localtop_t                           *top,
 102               const gmx_groups_t                       *groups,
 103               matrix                                    box,
 104               gmx::PaddedArrayRef<gmx::RVec>            coordinates,
 105               history_t                                *hist,
 106               gmx::PaddedArrayRef<gmx::RVec>            force,
 107               tensor                                    vir_force,
 108               const t_mdatoms                          *mdatoms,
 109               gmx_enerdata_t                           *enerd,
 110               t_fcdata                                 *fcd,
 111               gmx::ArrayRef<real>                       lambda,
 112               t_graph                                  *graph,
 113               t_forcerec                               *fr,
 114               const gmx_vsite_t                        *vsite,
 115               rvec                                      mu_tot,
 116               double                                    t,
 117               const gmx_edsam                          *ed,
 118               int                                       flags,
 119               DdOpenBalanceRegionBeforeForceComputation ddOpenBalanceRegion,
 120               DdCloseBalanceRegionAfterForceComputation ddCloseBalanceRegion);
 121
 122 /* Communicate coordinates (if parallel).
 123  * Do neighbor searching (if necessary).
 124  * Calculate forces.
 125  * Communicate forces (if parallel).
 126  * Spread forces for vsites (if present).
 127  *
 128  * f is always required.
 129  */
 130
 131 void ns(FILE               *fplog,
 132         t_forcerec         *fr,
 133         matrix              box,
 134         const gmx_groups_t *groups,
 135         gmx_localtop_t     *top,
 136         const t_mdatoms    *md,
 137         const t_commrec    *cr,
 138         t_nrnb             *nrnb,
 139         gmx_bool            bFillGrid);
 140 /* Call the neighborsearcher */
 141
 142 void do_force_lowlevel(t_forcerec   *fr,
 143                        const t_inputrec *ir,
 144                        const t_idef *idef,
 145                        const t_commrec *cr,
 146                        const gmx_multisim_t *ms,
 147                        t_nrnb       *nrnb,
 148                        gmx_wallcycle *wcycle,
 149                        const t_mdatoms *md,
 150                        rvec         x[],
 151                        history_t    *hist,
 152                        rvec         f_shortrange[],
 153                        gmx::ForceWithVirial *forceWithVirial,
 154                        gmx_enerdata_t *enerd,
 155                        t_fcdata     *fcd,
 156                        matrix       box,
 157                        t_lambda     *fepvals,
 158                        real         *lambda,
 159                        const t_graph *graph,
 160                        const t_blocka *excl,
 161                        rvec         mu_tot[2],
 162                        int          flags,
 163                        float        *cycles_pme);
 164 /* Call all the force routines */
 165
 166 #endif