src/gromacs/mdrun/shellfc.h

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  37 #ifndef GMX_MDLIB_SHELLFC_H
  38 #define GMX_MDLIB_SHELLFC_H
  39
  40 #include <cstdio>
  41
  42 #include "gromacs/math/arrayrefwithpadding.h"
  43 #include "gromacs/mdlib/vsite.h"
  44 #include "gromacs/timing/wallcycle.h"
  45
  46 class DDBalanceRegionHandler;
  47 struct gmx_enerdata_t;
  48 struct gmx_enfrot;
  49 struct gmx_multisim_t;
  50 struct gmx_shellfc_t;
  51 struct gmx_mtop_t;
  52 class history_t;
  53 struct pull_t;
  54 struct t_forcerec;
  55 struct t_fcdata;
  56 struct t_graph;
  57 struct t_inputrec;
  58 class t_state;
  59
  60 namespace gmx
  61 {
  62 class Constraints;
  63 class ImdSession;
  64 class PpForceWorkload;
  65 }
  66
  67 /* Initialization function, also predicts the initial shell postions.
  68  */
  69 gmx_shellfc_t *init_shell_flexcon(FILE *fplog,
  70                                   const gmx_mtop_t *mtop, int nflexcon,
  71                                   int nstcalcenergy,
  72                                   bool usingDomainDecomposition);
  73
  74 /* Optimize shell positions */
  75 void relax_shell_flexcon(FILE                                     *log,
  76                          const t_commrec                          *cr,
  77                          const gmx_multisim_t                     *ms,
  78                          gmx_bool                                  bVerbose,
  79                          gmx_enfrot                               *enforcedRotation,
  80                          int64_t                                   mdstep,
  81                          const t_inputrec                         *inputrec,
  82                          gmx::ImdSession                          *imdSession,
  83                          pull_t                                   *pull_work,
  84                          gmx_bool                                  bDoNS,
  85                          int                                       force_flags,
  86                          const gmx_localtop_t                     *top,
  87                          gmx::Constraints                         *constr,
  88                          gmx_enerdata_t                           *enerd,
  89                          t_fcdata                                 *fcd,
  90                          int                                       natoms,
  91                          gmx::ArrayRefWithPadding<gmx::RVec>       x,
  92                          gmx::ArrayRefWithPadding<gmx::RVec>       v,
  93                          matrix                                    box,
  94                          gmx::ArrayRef<real>                       lambda,
  95                          history_t                                *hist,
  96                          gmx::ArrayRefWithPadding<gmx::RVec>       f,
  97                          tensor                                    force_vir,
  98                          const t_mdatoms                          *md,
  99                          t_nrnb                                   *nrnb,
 100                          gmx_wallcycle_t                           wcycle,
 101                          t_graph                                  *graph,
 102                          gmx_shellfc_t                            *shfc,
 103                          t_forcerec                               *fr,
 104                          gmx::PpForceWorkload                     *ppForceWorkload,
 105                          double                                    t,
 106                          rvec                                      mu_tot,
 107                          const gmx_vsite_t                        *vsite,
 108                          const DDBalanceRegionHandler             &ddBalanceRegionHandler);
 109
 110 /* Print some final output */
 111 void done_shellfc(FILE *fplog, gmx_shellfc_t *shellfc, int64_t numSteps);
 112
 113 #endif