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37 /*! \libinternal \file
39 * \brief Declares the routines for replica exchange.
41 * \author David van der Spoel <david.vanderspoel@icm.uu.se>
42 * \author Mark Abraham <mark.j.abraham@gmail.com>
44 * \ingroup module_mdrun
46 #ifndef GMX_MDRUN_REPLICAEXCHANGE_H
47 #define GMX_MDRUN_REPLICAEXCHANGE_H
51 #include "gromacs/utility/basedefinitions.h"
52 #include "gromacs/utility/real.h"
54 struct gmx_enerdata_t;
55 struct gmx_multisim_t;
61 * \brief The parameters for the replica exchange algorithm. */
62 struct ReplicaExchangeParameters
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.
68 //! The random seed, -1 means generate a seed.
72 //! Abstract type for replica exchange
73 typedef struct gmx_repl_ex* gmx_repl_ex_t;
75 /*! \brief Setup function.
77 * Should only be called on the master ranks */
78 gmx_repl_ex_t init_replica_exchange(FILE* fplog,
79 const gmx_multisim_t* ms,
82 const ReplicaExchangeParameters& replExParams);
84 /*! \brief Attempts replica exchange.
86 * Should be called on all ranks. When running each replica in
87 * parallel, this routine collects the state on the master rank before
88 * exchange. With domain decomposition, the global state after
89 * exchange is stored in state and still needs to be redistributed
92 * \returns TRUE if the state has been exchanged.
94 gmx_bool replica_exchange(FILE* fplog,
96 const gmx_multisim_t* ms,
99 const gmx_enerdata_t* enerd,
100 t_state* state_local,
104 /*! \brief Prints replica exchange statistics to the log file.
106 * Should only be called on the master ranks */
107 void print_replica_exchange_statistics(FILE* fplog, gmx_repl_ex_t re);