src/gromacs/mdlib/force.h

   1 /*
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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_vsite_t;
  53 struct gmx_wallcycle;
  54 class history_t;
  55 class InteractionDefinitions;
  56 struct pull_t;
  57 struct t_commrec;
  58 struct t_fcdata;
  59 struct t_forcerec;
  60 struct t_graph;
  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 ForceOutputs;
  70 class ForceWithVirial;
  71 class ImdSession;
  72 class MdrunScheduleWorkload;
  73 class MDLogger;
  74 class StepWorkload;
  75 } // namespace gmx
  76
  77 void do_force(FILE*                               log,
  78               const t_commrec*                    cr,
  79               const gmx_multisim_t*               ms,
  80               const t_inputrec*                   inputrec,
  81               gmx::Awh*                           awh,
  82               gmx_enfrot*                         enforcedRotation,
  83               gmx::ImdSession*                    imdSession,
  84               pull_t*                             pull_work,
  85               int64_t                             step,
  86               t_nrnb*                             nrnb,
  87               gmx_wallcycle*                      wcycle,
  88               const gmx_localtop_t*               top,
  89               const matrix                        box,
  90               gmx::ArrayRefWithPadding<gmx::RVec> coordinates,
  91               history_t*                          hist,
  92               gmx::ArrayRefWithPadding<gmx::RVec> force,
  93               tensor                              vir_force,
  94               const t_mdatoms*                    mdatoms,
  95               gmx_enerdata_t*                     enerd,
  96               t_fcdata*                           fcd,
  97               gmx::ArrayRef<real>                 lambda,
  98               t_graph*                            graph,
  99               t_forcerec*                         fr,
 100               gmx::MdrunScheduleWorkload*         runScheduleWork,
 101               const gmx_vsite_t*                  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 /* Compute listed forces, Ewald, PME corrections add when (when used).
 119  *
 120  * xWholeMolecules only needs to contain whole molecules when orientation
 121  * restraints need to be computed and can be empty otherwise.
 122  */
 123 void do_force_lowlevel(t_forcerec*                         fr,
 124                        const t_inputrec*                   ir,
 125                        const InteractionDefinitions&       idef,
 126                        const t_commrec*                    cr,
 127                        const gmx_multisim_t*               ms,
 128                        t_nrnb*                             nrnb,
 129                        gmx_wallcycle*                      wcycle,
 130                        const t_mdatoms*                    md,
 131                        gmx::ArrayRefWithPadding<gmx::RVec> coordinates,
 132                        gmx::ArrayRef<const gmx::RVec>      xWholeMolecules,
 133                        history_t*                          hist,
 134                        gmx::ForceOutputs*                  forceOutputs,
 135                        gmx_enerdata_t*                     enerd,
 136                        t_fcdata*                           fcd,
 137                        const matrix                        box,
 138                        const real*                         lambda,
 139                        const t_graph*                      graph,
 140                        const rvec*                         mu_tot,
 141                        const gmx::StepWorkload&            stepWork,
 142                        const DDBalanceRegionHandler&       ddBalanceRegionHandler);
 143 /* Call all the force routines */
 144
 145 #endif