src/gromacs/mdrun/shellfc.h

   1 /*
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   7  * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
   8  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  38 #ifndef GMX_MDLIB_SHELLFC_H
  39 #define GMX_MDLIB_SHELLFC_H
  40
  41 #include <cstdio>
  42
  43 #include "gromacs/math/vectypes.h"
  44 #include "gromacs/timing/wallcycle.h"
  45 #include "gromacs/topology/atoms.h"
  46
  47 class DDBalanceRegionHandler;
  48 struct gmx_enerdata_t;
  49 struct gmx_enfrot;
  50 struct gmx_localtop_t;
  51 struct gmx_multisim_t;
  52 struct gmx_shellfc_t;
  53 struct gmx_mtop_t;
  54 class history_t;
  55 struct pull_t;
  56 struct t_forcerec;
  57 struct t_fcdata;
  58 struct t_inputrec;
  59 struct t_mdatoms;
  60 struct t_nrnb;
  61 class t_state;
  62
  63 namespace gmx
  64 {
  65 template<typename>
  66 class ArrayRef;
  67 template<typename>
  68 class ArrayRefWithPadding;
  69 class Constraints;
  70 class ImdSession;
  71 class MdrunScheduleWorkload;
  72 class VirtualSitesHandler;
  73 } // namespace gmx
  74
  75 /* Initialization function, also predicts the initial shell postions.
  76  * Returns a pointer to an initialized shellfc object.
  77  */
  78 gmx_shellfc_t* init_shell_flexcon(FILE*             fplog,
  79                                   const gmx_mtop_t* mtop,
  80                                   int               nflexcon,
  81                                   int               nstcalcenergy,
  82                                   bool              usingDomainDecomposition);
  83
  84 /* Optimize shell positions */
  85 void relax_shell_flexcon(FILE*                               log,
  86                          const t_commrec*                    cr,
  87                          const gmx_multisim_t*               ms,
  88                          gmx_bool                            bVerbose,
  89                          gmx_enfrot*                         enforcedRotation,
  90                          int64_t                             mdstep,
  91                          const t_inputrec*                   inputrec,
  92                          gmx::ImdSession*                    imdSession,
  93                          pull_t*                             pull_work,
  94                          gmx_bool                            bDoNS,
  95                          int                                 force_flags,
  96                          const gmx_localtop_t*               top,
  97                          gmx::Constraints*                   constr,
  98                          gmx_enerdata_t*                     enerd,
  99                          t_fcdata*                           fcd,
 100                          int                                 natoms,
 101                          gmx::ArrayRefWithPadding<gmx::RVec> x,
 102                          gmx::ArrayRefWithPadding<gmx::RVec> v,
 103                          const matrix                        box,
 104                          gmx::ArrayRef<real>                 lambda,
 105                          history_t*                          hist,
 106                          gmx::ArrayRefWithPadding<gmx::RVec> f,
 107                          tensor                              force_vir,
 108                          const t_mdatoms*                    md,
 109                          t_nrnb*                             nrnb,
 110                          gmx_wallcycle_t                     wcycle,
 111                          gmx_shellfc_t*                      shfc,
 112                          t_forcerec*                         fr,
 113                          gmx::MdrunScheduleWorkload*         runScheduleWork,
 114                          double                              t,
 115                          rvec                                mu_tot,
 116                          gmx::VirtualSitesHandler*           vsite,
 117                          const DDBalanceRegionHandler&       ddBalanceRegionHandler);
 118
 119 /* Print some final output and delete shellfc */
 120 void done_shellfc(FILE* fplog, gmx_shellfc_t* shellfc, int64_t numSteps);
 121
 122 /*! \brief Count the different particle types in a system
 123  *
 124  * Routine prints a warning to stderr in case an unknown particle type
 125  * is encountered.
 126  * \param[in]  fplog Print what we have found if not NULL
 127  * \param[in]  mtop  Molecular topology.
 128  * \returns Array holding the number of particles of a type
 129  */
 130 std::array<int, eptNR> countPtypes(FILE* fplog, const gmx_mtop_t* mtop);
 131
 132 #endif