src/gromacs/mdlib/force.h

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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 /* Perform the force and, if requested, energy computation
  80  *
  81  * Without multiple time stepping the force is returned in force->force().
  82  *
  83  * With multiple time stepping the behavior depends on the integration step.
  84  * At fast steps (step % mtsFactor != 0), the fast force is returned in
  85  * force->force(). The force->forceMtsCombined() buffer is unused.
  86  * At slow steps, the normal force is returned in force->force(),
  87  * unless the \p GMX_FORCE_DO_NOT_NEED_NORMAL_FORCE is set in \p legacyFlags.
  88  * A MTS-combined force, F_fast + mtsFactor*F_slow, is always returned in
  89  * force->forceMtsCombined(). This forceMts can be used directly in a standard
  90  * leap-frog integrator to do multiple time stepping.
  91  */
  92 void do_force(FILE*                               log,
  93               const t_commrec*                    cr,
  94               const gmx_multisim_t*               ms,
  95               const t_inputrec*                   inputrec,
  96               gmx::Awh*                           awh,
  97               gmx_enfrot*                         enforcedRotation,
  98               gmx::ImdSession*                    imdSession,
  99               pull_t*                             pull_work,
 100               int64_t                             step,
 101               t_nrnb*                             nrnb,
 102               gmx_wallcycle*                      wcycle,
 103               const gmx_localtop_t*               top,
 104               const matrix                        box,
 105               gmx::ArrayRefWithPadding<gmx::RVec> coordinates,
 106               history_t*                          hist,
 107               gmx::ForceBuffersView*              force,
 108               tensor                              vir_force,
 109               const t_mdatoms*                    mdatoms,
 110               gmx_enerdata_t*                     enerd,
 111               gmx::ArrayRef<const real>           lambda,
 112               t_forcerec*                         fr,
 113               gmx::MdrunScheduleWorkload*         runScheduleWork,
 114               gmx::VirtualSitesHandler*           vsite,
 115               rvec                                mu_tot,
 116               double                              t,
 117               gmx_edsam*                          ed,
 118               int                                 legacyFlags,
 119               const DDBalanceRegionHandler&       ddBalanceRegionHandler);
 120
 121 /* Communicate coordinates (if parallel).
 122  * Do neighbor searching (if necessary).
 123  * Calculate forces.
 124  * Communicate forces (if parallel).
 125  * Spread forces for vsites (if present).
 126  *
 127  * f is always required.
 128  */
 129
 130
 131 /* Calculate CPU Ewald or PME-mesh forces when done on this rank and Ewald corrections, when used
 132  *
 133  * Note that Ewald dipole and net charge corrections are always computed here, independently
 134  * on whether the PME-mesh contribution is computed on a separate PME rank or on a GPU.
 135  */
 136 void calculateLongRangeNonbondeds(t_forcerec*                    fr,
 137                                   const t_inputrec*              ir,
 138                                   const t_commrec*               cr,
 139                                   t_nrnb*                        nrnb,
 140                                   gmx_wallcycle*                 wcycle,
 141                                   const t_mdatoms*               md,
 142                                   gmx::ArrayRef<const gmx::RVec> coordinates,
 143                                   gmx::ForceWithVirial*          forceWithVirial,
 144                                   gmx_enerdata_t*                enerd,
 145                                   const matrix                   box,
 146                                   const real*                    lambda,
 147                                   const rvec*                    mu_tot,
 148                                   const gmx::StepWorkload&       stepWork,
 149                                   const DDBalanceRegionHandler&  ddBalanceRegionHandler);
 150
 151 #endif