src/gromacs/mdrun/shellfc.h

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