src/gromacs/mdrun/replicaexchange.h

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  37 /*! \libinternal \file
  38  *
  39  * \brief Declares the routines for replica exchange.
  40  *
  41  * \author David van der Spoel <david.vanderspoel@icm.uu.se>
  42  * \author Mark Abraham <mark.j.abraham@gmail.com>
  43  *
  44  * \ingroup module_mdrun
  45  */
  46 #ifndef GMX_MDRUN_REPLICAEXCHANGE_H
  47 #define GMX_MDRUN_REPLICAEXCHANGE_H
  48
  49 #include <cstdio>
  50
  51 #include "gromacs/utility/basedefinitions.h"
  52 #include "gromacs/utility/real.h"
  53
  54 struct gmx_enerdata_t;
  55 struct gmx_multisim_t;
  56 struct t_commrec;
  57 struct t_inputrec;
  58 class t_state;
  59
  60 /*! \libinternal
  61  * \brief The parameters for the replica exchange algorithm. */
  62 struct ReplicaExchangeParameters
  63 {
  64     //! Interval in steps at which to attempt exchanges, 0 means no replica exchange.
  65     int exchangeInterval = 0;
  66     //! The number of exchanges to attempt at an exchange step.
  67     int numExchanges = 0;
  68     //! The random seed, -1 means generate a seed.
  69     int randomSeed = -1;
  70 };
  71
  72 //! Abstract type for replica exchange
  73 typedef struct gmx_repl_ex *gmx_repl_ex_t;
  74
  75 /*! \brief Setup function.
  76  *
  77  * Should only be called on the master ranks */
  78 gmx_repl_ex_t
  79 init_replica_exchange(FILE                            *fplog,
  80                       const gmx_multisim_t            *ms,
  81                       int                              numAtomsInSystem,
  82                       const t_inputrec                *ir,
  83                       const ReplicaExchangeParameters &replExParams);
  84
  85 /*! \brief Attempts replica exchange.
  86  *
  87  * Should be called on all ranks.  When running each replica in
  88  * parallel, this routine collects the state on the master rank before
  89  * exchange.  With domain decomposition, the global state after
  90  * exchange is stored in state and still needs to be redistributed
  91  * over the ranks.
  92  *
  93  * \returns TRUE if the state has been exchanged.
  94  */
  95 gmx_bool replica_exchange(FILE *fplog,
  96                           const t_commrec *cr,
  97                           const gmx_multisim_t *ms,
  98                           gmx_repl_ex_t re,
  99                           t_state *state, const gmx_enerdata_t *enerd,
 100                           t_state *state_local,
 101                           int64_t step, real time);
 102
 103 /*! \brief Prints replica exchange statistics to the log file.
 104  *
 105  * Should only be called on the master ranks */
 106 void print_replica_exchange_statistics(FILE *fplog, gmx_repl_ex_t re);
 107
 108 #endif