src/gromacs/mdlib/force.h

   1 /*
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   7  * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
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  38 #ifndef GMX_MDLIB_FORCE_H
  39 #define GMX_MDLIB_FORCE_H
  40
  41 #include <cstdio>
  42
  43 #include "gromacs/math/vectypes.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_wallcycle;
  53 class history_t;
  54 class InteractionDefinitions;
  55 struct pull_t;
  56 struct t_commrec;
  57 struct t_forcerec;
  58 struct t_inputrec;
  59 struct t_lambda;
  60 struct t_mdatoms;
  61 struct t_nrnb;
  62
  63 namespace gmx
  64 {
  65 template<typename>
  66 class ArrayRef;
  67 template<typename>
  68 class ArrayRefWithPadding;
  69 class Awh;
  70 class ForceBuffersView;
  71 class ForceWithVirial;
  72 class ImdSession;
  73 class MdrunScheduleWorkload;
  74 class MDLogger;
  75 class StepWorkload;
  76 class VirtualSitesHandler;
  77 } // namespace gmx
  78
  79 void do_force(FILE*                               log,
  80               const t_commrec*                    cr,
  81               const gmx_multisim_t*               ms,
  82               const t_inputrec*                   inputrec,
  83               gmx::Awh*                           awh,
  84               gmx_enfrot*                         enforcedRotation,
  85               gmx::ImdSession*                    imdSession,
  86               pull_t*                             pull_work,
  87               int64_t                             step,
  88               t_nrnb*                             nrnb,
  89               gmx_wallcycle*                      wcycle,
  90               const gmx_localtop_t*               top,
  91               const matrix                        box,
  92               gmx::ArrayRefWithPadding<gmx::RVec> coordinates,
  93               history_t*                          hist,
  94               gmx::ForceBuffersView*              force,
  95               tensor                              vir_force,
  96               const t_mdatoms*                    mdatoms,
  97               gmx_enerdata_t*                     enerd,
  98               gmx::ArrayRef<const real>           lambda,
  99               t_forcerec*                         fr,
 100               gmx::MdrunScheduleWorkload*         runScheduleWork,
 101               gmx::VirtualSitesHandler*           vsite,
 102               rvec                                mu_tot,
 103               double                              t,
 104               gmx_edsam*                          ed,
 105               int                                 legacyFlags,
 106               const DDBalanceRegionHandler&       ddBalanceRegionHandler);
 107
 108 /* Communicate coordinates (if parallel).
 109  * Do neighbor searching (if necessary).
 110  * Calculate forces.
 111  * Communicate forces (if parallel).
 112  * Spread forces for vsites (if present).
 113  *
 114  * f is always required.
 115  */
 116
 117
 118 /* Calculate CPU Ewald or PME-mesh forces when done on this rank and Ewald corrections, when used
 119  *
 120  * Note that Ewald dipole and net charge corrections are always computed here, independently
 121  * on whether the PME-mesh contribution is computed on a separate PME rank or on a GPU.
 122  */
 123 void calculateLongRangeNonbondeds(t_forcerec*                    fr,
 124                                   const t_inputrec*              ir,
 125                                   const t_commrec*               cr,
 126                                   t_nrnb*                        nrnb,
 127                                   gmx_wallcycle*                 wcycle,
 128                                   const t_mdatoms*               md,
 129                                   gmx::ArrayRef<const gmx::RVec> coordinates,
 130                                   gmx::ForceWithVirial*          forceWithVirial,
 131                                   gmx_enerdata_t*                enerd,
 132                                   const matrix                   box,
 133                                   const real*                    lambda,
 134                                   const rvec*                    mu_tot,
 135                                   const gmx::StepWorkload&       stepWork,
 136                                   const DDBalanceRegionHandler&  ddBalanceRegionHandler);
 137
 138 #endif