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38 /*! \libinternal \file
40 * \brief Declares the routines for replica exchange.
42 * \author David van der Spoel <david.vanderspoel@icm.uu.se>
43 * \author Mark Abraham <mark.j.abraham@gmail.com>
45 * \ingroup module_mdrun
47 #ifndef GMX_MDRUN_REPLICAEXCHANGE_H
48 #define GMX_MDRUN_REPLICAEXCHANGE_H
52 #include "gromacs/utility/basedefinitions.h"
53 #include "gromacs/utility/real.h"
55 struct gmx_enerdata_t;
56 struct gmx_multisim_t;
62 * \brief The parameters for the replica exchange algorithm. */
63 struct ReplicaExchangeParameters
65 //! Interval in steps at which to attempt exchanges, 0 means no replica exchange.
66 int exchangeInterval = 0;
67 //! The number of exchanges to attempt at an exchange step.
69 //! The random seed, -1 means generate a seed.
73 //! Abstract type for replica exchange
74 typedef struct gmx_repl_ex* gmx_repl_ex_t;
76 /*! \brief Setup function.
78 * Should only be called on the master ranks */
79 gmx_repl_ex_t init_replica_exchange(FILE* fplog,
80 const gmx_multisim_t* ms,
83 const ReplicaExchangeParameters& replExParams);
85 /*! \brief Attempts replica exchange.
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
93 * \returns TRUE if the state has been exchanged.
95 gmx_bool replica_exchange(FILE* fplog,
97 const gmx_multisim_t* ms,
100 const gmx_enerdata_t* enerd,
101 t_state* state_local,
105 /*! \brief Prints replica exchange statistics to the log file.
107 * Should only be called on the master ranks */
108 void print_replica_exchange_statistics(FILE* fplog, gmx_repl_ex_t re);