src/gromacs/mdlib/force.h

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  38 #ifndef GMX_MDLIB_FORCE_H
  39 #define GMX_MDLIB_FORCE_H
  40
  41 #include "gromacs/math/arrayrefwithpadding.h"
  42 #include "gromacs/math/vectypes.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_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 class Awh;
  66 class ForceOutputs;
  67 class ForceWithVirial;
  68 class ImdSession;
  69 class MdrunScheduleWorkload;
  70 class MDLogger;
  71 class StepWorkload;
  72 class VirtualSitesHandler;
  73 } // namespace gmx
  74
  75 void do_force(FILE*                               log,
  76               const t_commrec*                    cr,
  77               const gmx_multisim_t*               ms,
  78               const t_inputrec*                   inputrec,
  79               gmx::Awh*                           awh,
  80               gmx_enfrot*                         enforcedRotation,
  81               gmx::ImdSession*                    imdSession,
  82               pull_t*                             pull_work,
  83               int64_t                             step,
  84               t_nrnb*                             nrnb,
  85               gmx_wallcycle*                      wcycle,
  86               const gmx_localtop_t*               top,
  87               const matrix                        box,
  88               gmx::ArrayRefWithPadding<gmx::RVec> coordinates,
  89               history_t*                          hist,
  90               gmx::ArrayRefWithPadding<gmx::RVec> force,
  91               tensor                              vir_force,
  92               const t_mdatoms*                    mdatoms,
  93               gmx_enerdata_t*                     enerd,
  94               gmx::ArrayRef<const real>           lambda,
  95               t_forcerec*                         fr,
  96               gmx::MdrunScheduleWorkload*         runScheduleWork,
  97               gmx::VirtualSitesHandler*           vsite,
  98               rvec                                mu_tot,
  99               double                              t,
 100               gmx_edsam*                          ed,
 101               int                                 legacyFlags,
 102               const DDBalanceRegionHandler&       ddBalanceRegionHandler);
 103
 104 /* Communicate coordinates (if parallel).
 105  * Do neighbor searching (if necessary).
 106  * Calculate forces.
 107  * Communicate forces (if parallel).
 108  * Spread forces for vsites (if present).
 109  *
 110  * f is always required.
 111  */
 112
 113
 114 /* Compute listed forces, Ewald, PME corrections add when (when used).
 115  *
 116  * xWholeMolecules only needs to contain whole molecules when orientation
 117  * restraints need to be computed and can be empty otherwise.
 118  */
 119 void do_force_lowlevel(t_forcerec*                               fr,
 120                        const t_inputrec*                         ir,
 121                        const t_commrec*                          cr,
 122                        const gmx_multisim_t*                     ms,
 123                        t_nrnb*                                   nrnb,
 124                        gmx_wallcycle*                            wcycle,
 125                        const t_mdatoms*                          md,
 126                        gmx::ArrayRefWithPadding<const gmx::RVec> coordinates,
 127                        gmx::ArrayRef<const gmx::RVec>            xWholeMolecules,
 128                        history_t*                                hist,
 129                        gmx::ForceOutputs*                        forceOutputs,
 130                        gmx_enerdata_t*                           enerd,
 131                        const matrix                              box,
 132                        const real*                               lambda,
 133                        const rvec*                               mu_tot,
 134                        const gmx::StepWorkload&                  stepWork,
 135                        const DDBalanceRegionHandler&             ddBalanceRegionHandler);
 136 /* Call all the force routines */
 137
 138 #endif