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/math/arrayrefwithpadding.h"
  41 #include "gromacs/math/vectypes.h"
  42 #include "gromacs/mdtypes/forceoutput.h"
  43 #include "gromacs/utility/arrayref.h"
  44
  45 class DDBalanceRegionHandler;
  46 struct gmx_edsam;
  47 struct gmx_enerdata_t;
  48 struct gmx_enfrot;
  49 struct SimulationGroups;
  50 struct gmx_localtop_t;
  51 struct gmx_multisim_t;
  52 struct gmx_vsite_t;
  53 struct gmx_wallcycle;
  54 class history_t;
  55 struct pull_t;
  56 struct t_commrec;
  57 struct t_fcdata;
  58 struct t_forcerec;
  59 struct t_graph;
  60 struct t_idef;
  61 struct t_inputrec;
  62 struct t_lambda;
  63 struct t_mdatoms;
  64 struct t_nrnb;
  65
  66 namespace gmx
  67 {
  68 class Awh;
  69 class ForceWithVirial;
  70 class ImdSession;
  71 class MdrunScheduleWorkload;
  72 class MDLogger;
  73 class StepWorkload;
  74 } // namespace gmx
  75
  76 void do_force(FILE*                               log,
  77               const t_commrec*                    cr,
  78               const gmx_multisim_t*               ms,
  79               const t_inputrec*                   inputrec,
  80               gmx::Awh*                           awh,
  81               gmx_enfrot*                         enforcedRotation,
  82               gmx::ImdSession*                    imdSession,
  83               pull_t*                             pull_work,
  84               int64_t                             step,
  85               t_nrnb*                             nrnb,
  86               gmx_wallcycle*                      wcycle,
  87               const gmx_localtop_t*               top,
  88               const matrix                        box,
  89               gmx::ArrayRefWithPadding<gmx::RVec> coordinates,
  90               history_t*                          hist,
  91               gmx::ArrayRefWithPadding<gmx::RVec> force,
  92               tensor                              vir_force,
  93               const t_mdatoms*                    mdatoms,
  94               gmx_enerdata_t*                     enerd,
  95               t_fcdata*                           fcd,
  96               gmx::ArrayRef<real>                 lambda,
  97               t_graph*                            graph,
  98               t_forcerec*                         fr,
  99               gmx::MdrunScheduleWorkload*         runScheduleWork,
 100               const gmx_vsite_t*                  vsite,
 101               rvec                                mu_tot,
 102               double                              t,
 103               gmx_edsam*                          ed,
 104               int                                 legacyFlags,
 105               const DDBalanceRegionHandler&       ddBalanceRegionHandler);
 106
 107 /* Communicate coordinates (if parallel).
 108  * Do neighbor searching (if necessary).
 109  * Calculate forces.
 110  * Communicate forces (if parallel).
 111  * Spread forces for vsites (if present).
 112  *
 113  * f is always required.
 114  */
 115
 116
 117 void do_force_lowlevel(t_forcerec*                         fr,
 118                        const t_inputrec*                   ir,
 119                        const t_idef*                       idef,
 120                        const t_commrec*                    cr,
 121                        const gmx_multisim_t*               ms,
 122                        t_nrnb*                             nrnb,
 123                        gmx_wallcycle*                      wcycle,
 124                        const t_mdatoms*                    md,
 125                        gmx::ArrayRefWithPadding<gmx::RVec> coordinates,
 126                        history_t*                          hist,
 127                        gmx::ForceOutputs*                  forceOutputs,
 128                        gmx_enerdata_t*                     enerd,
 129                        t_fcdata*                           fcd,
 130                        const matrix                        box,
 131                        const real*                         lambda,
 132                        const t_graph*                      graph,
 133                        const rvec*                         mu_tot,
 134                        const gmx::StepWorkload&            stepWork,
 135                        const DDBalanceRegionHandler&       ddBalanceRegionHandler);
 136 /* Call all the force routines */
 137
 138 #endif