src/gromacs/mdlib/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 struct t_forcerec;
  53 struct t_fcdata;
  54 struct t_graph;
  55 struct t_inputrec;
  56 class t_state;
  57
  58 namespace gmx
  59 {
  60 class Constraints;
  61 class ImdSession;
  62 class PpForceWorkload;
  63 }
  64
  65 /* Initialization function, also predicts the initial shell postions.
  66  */
  67 gmx_shellfc_t *init_shell_flexcon(FILE *fplog,
  68                                   const gmx_mtop_t *mtop, int nflexcon,
  69                                   int nstcalcenergy,
  70                                   bool usingDomainDecomposition);
  71
  72 /* Get the local shell with domain decomposition */
  73 void make_local_shells(const t_commrec *cr,
  74                        const t_mdatoms *md,
  75                        gmx_shellfc_t   *shfc);
  76
  77 /* Optimize shell positions */
  78 void relax_shell_flexcon(FILE                                     *log,
  79                          const t_commrec                          *cr,
  80                          const gmx_multisim_t                     *ms,
  81                          gmx_bool                                  bVerbose,
  82                          gmx_enfrot                               *enforcedRotation,
  83                          int64_t                                   mdstep,
  84                          const t_inputrec                         *inputrec,
  85                          gmx::ImdSession                          *imdSession,
  86                          gmx_bool                                  bDoNS,
  87                          int                                       force_flags,
  88                          gmx_localtop_t                           *top,
  89                          gmx::Constraints                         *constr,
  90                          gmx_enerdata_t                           *enerd,
  91                          t_fcdata                                 *fcd,
  92                          t_state                                  *state,
  93                          gmx::ArrayRefWithPadding<gmx::RVec>       f,
  94                          tensor                                    force_vir,
  95                          const t_mdatoms                          *md,
  96                          t_nrnb                                   *nrnb,
  97                          gmx_wallcycle_t                           wcycle,
  98                          t_graph                                  *graph,
  99                          gmx_shellfc_t                            *shfc,
 100                          t_forcerec                               *fr,
 101                          gmx::PpForceWorkload                     *ppForceWorkload,
 102                          double                                    t,
 103                          rvec                                      mu_tot,
 104                          const gmx_vsite_t                        *vsite,
 105                          const DDBalanceRegionHandler             &ddBalanceRegionHandler);
 106
 107 /* Print some final output */
 108 void done_shellfc(FILE *fplog, gmx_shellfc_t *shellfc, int64_t numSteps);
 109
 110 #endif