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/timing/wallcycle.h"
  51 #include "gromacs/timing/walltime_accounting.h"
  52 #include "gromacs/utility/basedefinitions.h"
  53 #include "gromacs/utility/real.h"
  54
  55 class energyhistory_t;
  56 struct gmx_mtop_t;
  57 struct gmx_membed_t;
  58 struct gmx_output_env_t;
  59 struct MdrunOptions;
  60 struct ObservablesHistory;
  61 struct ReplicaExchangeParameters;
  62 struct t_commrec;
  63 struct t_filenm;
  64 struct t_inputrec;
  65 class t_state;
  66
  67 namespace gmx
  68 {
  69
  70 class IMDOutputProvider;
  71 class MDLogger;
  72 class MDAtoms;
  73
  74 /*! \brief Integrator algorithm implementation.
  75  *
  76  * \param[in] fplog               Log file for output
  77  * \param[in] cr                  Communication record
  78  * \param[in] mdlog               Log writer for important output
  79  * \param[in] nfile               Number of files
  80  * \param[in] fnm                 Filename structure array
  81  * \param[in] oenv                Output information
  82  * \param[in] mdrunOptions        Options for mdrun
  83  * \param[in] vsite               Virtual site information
  84  * \param[in] constr              Constraint information
  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             Atom information
  92  * \param[in] nrnb                Accounting for floating point operations
  93  * \param[in] wcycle              Wall cycle timing information
  94  * \param[in] fr                  Force record with cut-off information and more
  95  * \param[in] replExParams        Parameters for the replica exchange algorithm
  96  * \param[in] membed              Membrane embedding data structure
  97  * \param[in] walltime_accounting More timing information
  98  */
  99 typedef double integrator_t (FILE *fplog, t_commrec *cr, const gmx::MDLogger &mdlog,
 100                              int nfile, const t_filenm fnm[],
 101                              const gmx_output_env_t *oenv,
 102                              const MdrunOptions &mdrunOptions,
 103                              gmx_vsite_t *vsite, gmx_constr_t constr,
 104                              gmx::IMDOutputProvider *outputProvider,
 105                              t_inputrec *inputrec,
 106                              gmx_mtop_t *top_global, t_fcdata *fcd,
 107                              t_state *state_global,
 108                              ObservablesHistory *observablesHistory,
 109                              MDAtoms *mdatoms,
 110                              t_nrnb *nrnb, gmx_wallcycle_t wcycle,
 111                              t_forcerec *fr,
 112                              const ReplicaExchangeParameters &replExParams,
 113                              gmx_membed_t gmx_unused * membed,
 114                              gmx_walltime_accounting_t walltime_accounting);
 115
 116 }      // namespace gmx
 117
 118 #endif // GMX_MDLIB_INTEGRATOR_H