src/gromacs/mdlib/integrator.h

   1 /*
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  35 /*! \brief Declares the integrator type for mdrun
  36  *
  37  * \author David van der Spoel <david.vanderspoel@icm.uu.se>
  38  * \ingroup module_mdlib
  39  */
  40 #ifndef GMX_MDLIB_INTEGRATOR_H
  41 #define GMX_MDLIB_INTEGRATOR_H
  42
  43 #include <cstdio>
  44
  45 #include "gromacs/gmxlib/nrnb.h"
  46 #include "gromacs/mdlib/constr.h"
  47 #include "gromacs/mdlib/vsite.h"
  48 #include "gromacs/mdtypes/fcdata.h"
  49 #include "gromacs/mdtypes/forcerec.h"
  50 #include "gromacs/mdtypes/mdatom.h"
  51 #include "gromacs/timing/wallcycle.h"
  52 #include "gromacs/timing/walltime_accounting.h"
  53 #include "gromacs/utility/basedefinitions.h"
  54 #include "gromacs/utility/real.h"
  55
  56 class energyhistory_t;
  57 struct gmx_mtop_t;
  58 struct gmx_membed_t;
  59 struct gmx_output_env_t;
  60 struct ObservablesHistory;
  61 struct t_commrec;
  62 struct t_filenm;
  63 struct t_inputrec;
  64 class t_state;
  65
  66 namespace gmx
  67 {
  68
  69 class IMDOutputProvider;
  70 class MDLogger;
  71
  72 /*! \brief Integrator algorithm implementation.
  73  *
  74  * \param[in] fplog               Log file for output
  75  * \param[in] cr                  Communication record
  76  * \param[in] mdlog               Log writer for important output
  77  * \param[in] nfile               Number of files
  78  * \param[in] fnm                 Filename structure array
  79  * \param[in] oenv                Output information
  80  * \param[in] bVerbose            Verbose output or not
  81  * \param[in] nstglobalcomm       How often global communication is done
  82  * \param[in] vsite               Virtual site information
  83  * \param[in] constr              Constraint information
  84  * \param[in] stepout             How often we writen to the console
  85  * \param[in] outputProvider      Additional output provider
  86  * \param[in] inputrec            Input record with mdp options
  87  * \param[in] top_global          Molecular topology for the whole system
  88  * \param[in] fcd                 Force and constraint data
  89  * \param[in] state_global        The state (x, v, f, box etc.) of the whole system
  90  * \param[in] observablesHistory  The observables statistics history
  91  * \param[in] mdatoms             Structure containing atom information
  92  * \param[in] nrnb                Accounting for floating point operations
  93  * \param[in] wcycle              Wall cycle timing information
  94  * \param[in] ed                  Essential dynamics sampling information
  95  * \param[in] fr                  Force record with cut-off information and more
  96  * \param[in] repl_ex_nst         How often we do replica exchange (in steps)
  97  * \param[in] repl_ex_nex         How many replicas we have
  98  * \param[in] repl_ex_seed        The seed for Monte Carlo swaps
  99  * \param[in] membed              Membrane embedding data structure
 100  * \param[in] cpt_period          How often to checkpoint the simulation
 101  * \param[in] max_hours           Maximume length of the simulation (wall time)
 102  * \param[in] imdport             Interactive MD port (socket)
 103  * \param[in] Flags               Flags to control mdrun
 104  * \param[in] walltime_accounting More timing information
 105  */
 106 typedef double integrator_t (FILE *fplog, t_commrec *cr, const gmx::MDLogger &mdlog,
 107                              int nfile, const t_filenm fnm[],
 108                              const gmx_output_env_t *oenv, gmx_bool bVerbose,
 109                              int nstglobalcomm,
 110                              gmx_vsite_t *vsite, gmx_constr_t constr,
 111                              int stepout,
 112                              gmx::IMDOutputProvider *outputProvider,
 113                              t_inputrec *inputrec,
 114                              gmx_mtop_t *top_global, t_fcdata *fcd,
 115                              t_state *state_global,
 116                              ObservablesHistory *observablesHistory,
 117                              t_mdatoms *mdatoms,
 118                              t_nrnb *nrnb, gmx_wallcycle_t wcycle,
 119                              gmx_edsam_t ed,
 120                              t_forcerec *fr,
 121                              int repl_ex_nst, int repl_ex_nex, int repl_ex_seed,
 122                              gmx_membed_t gmx_unused * membed,
 123                              real cpt_period, real max_hours,
 124                              int imdport,
 125                              unsigned long Flags,
 126                              gmx_walltime_accounting_t walltime_accounting);
 127
 128 }      // namespace gmx
 129
 130 #endif // GMX_MDLIB_INTEGRATOR_H