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/arrayrefwithpadding.h"
  42 #include "gromacs/math/paddedvector.h"
  43 #include "gromacs/math/vectypes.h"
  44 #include "gromacs/utility/arrayref.h"
  45
  46 struct gmx_edsam;
  47 struct gmx_enerdata_t;
  48 struct gmx_enfrot;
  49 struct gmx_groups_t;
  50 struct gmx_grppairener_t;
  51 struct gmx_localtop_t;
  52 struct gmx_multisim_t;
  53 struct gmx_vsite_t;
  54 struct gmx_wallcycle;
  55 class history_t;
  56 struct t_blocka;
  57 struct t_commrec;
  58 struct t_fcdata;
  59 struct t_forcerec;
  60 struct t_graph;
  61 struct t_idef;
  62 struct t_inputrec;
  63 struct t_lambda;
  64 struct t_mdatoms;
  65 struct t_nrnb;
  66
  67 namespace gmx
  68 {
  69 class Awh;
  70 class PpForceWorkload;
  71 class ForceWithVirial;
  72 class MDLogger;
  73 }
  74
  75 void init_enerdata(int ngener, int n_lambda, gmx_enerdata_t *enerd);
  76 /* Intializes the energy storage struct */
  77
  78 void destroy_enerdata(gmx_enerdata_t *enerd);
  79 /* Free all memory associated with enerd */
  80
  81 void reset_foreign_enerdata(gmx_enerdata_t *enerd);
  82 /* Resets only the foreign energy data */
  83
  84 void reset_enerdata(gmx_enerdata_t *enerd);
  85 /* Resets the energy data */
  86
  87 void sum_epot(gmx_grppairener_t *grpp, real *epot);
  88 /* Locally sum the non-bonded potential energy terms */
  89
  90 void sum_dhdl(gmx_enerdata_t *enerd, gmx::ArrayRef<const real> lambda, t_lambda *fepvals);
  91 /* Sum the free energy contributions */
  92
  93 void do_force(FILE                                     *log,
  94               const t_commrec                          *cr,
  95               const gmx_multisim_t                     *ms,
  96               const t_inputrec                         *inputrec,
  97               gmx::Awh                                 *awh,
  98               gmx_enfrot                               *enforcedRotation,
  99               int64_t                                   step,
 100               t_nrnb                                   *nrnb,
 101               gmx_wallcycle                            *wcycle,
 102               // TODO top can be const when the group scheme no longer
 103               // builds exclusions during neighbor searching within
 104               // do_force_cutsGROUP.
 105               gmx_localtop_t                           *top,
 106               const gmx_groups_t                       *groups,
 107               matrix                                    box,
 108               gmx::ArrayRefWithPadding<gmx::RVec>       coordinates,
 109               history_t                                *hist,
 110               gmx::ArrayRefWithPadding<gmx::RVec>       force,
 111               tensor                                    vir_force,
 112               const t_mdatoms                          *mdatoms,
 113               gmx_enerdata_t                           *enerd,
 114               t_fcdata                                 *fcd,
 115               gmx::ArrayRef<real>                       lambda,
 116               t_graph                                  *graph,
 117               t_forcerec                               *fr,
 118               gmx::PpForceWorkload                     *ppForceWorkload,
 119               const gmx_vsite_t                        *vsite,
 120               rvec                                      mu_tot,
 121               double                                    t,
 122               gmx_edsam                                *ed,
 123               int                                       flags,
 124               DdOpenBalanceRegionBeforeForceComputation ddOpenBalanceRegion,
 125               DdCloseBalanceRegionAfterForceComputation ddCloseBalanceRegion);
 126
 127 /* Communicate coordinates (if parallel).
 128  * Do neighbor searching (if necessary).
 129  * Calculate forces.
 130  * Communicate forces (if parallel).
 131  * Spread forces for vsites (if present).
 132  *
 133  * f is always required.
 134  */
 135
 136 void ns(FILE               *fplog,
 137         t_forcerec         *fr,
 138         matrix              box,
 139         const gmx_groups_t *groups,
 140         gmx_localtop_t     *top,
 141         const t_mdatoms    *md,
 142         const t_commrec    *cr,
 143         t_nrnb             *nrnb,
 144         gmx_bool            bFillGrid);
 145 /* Call the neighborsearcher */
 146
 147 void do_force_lowlevel(t_forcerec   *fr,
 148                        const t_inputrec *ir,
 149                        const t_idef *idef,
 150                        const t_commrec *cr,
 151                        const gmx_multisim_t *ms,
 152                        t_nrnb       *nrnb,
 153                        gmx_wallcycle *wcycle,
 154                        const t_mdatoms *md,
 155                        rvec         x[],
 156                        history_t    *hist,
 157                        rvec         f_shortrange[],
 158                        gmx::ForceWithVirial *forceWithVirial,
 159                        gmx_enerdata_t *enerd,
 160                        t_fcdata     *fcd,
 161                        matrix       box,
 162                        t_lambda     *fepvals,
 163                        real         *lambda,
 164                        const t_graph *graph,
 165                        const t_blocka *excl,
 166                        rvec         mu_tot[2],
 167                        int          flags,
 168                        float        *cycles_pme);
 169 /* Call all the force routines */
 170
 171 #endif