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41 #include "gromacs/legacyheaders/typedefs.h"
42 #include "gromacs/legacyheaders/types/commrec.h"
48 /* Abstract type for replica exchange */
49 typedef struct gmx_repl_ex *gmx_repl_ex_t;
51 extern gmx_repl_ex_t init_replica_exchange(FILE *fplog,
52 const gmx_multisim_t *ms,
55 int nst, int nmultiex, int init_seed);
56 /* Should only be called on the master nodes */
58 extern gmx_bool replica_exchange(FILE *fplog,
61 t_state *state, gmx_enerdata_t *enerd,
63 gmx_int64_t step, real time);
64 /* Attempts replica exchange, should be called on all nodes.
65 * Returns TRUE if this state has been exchanged.
66 * When running each replica in parallel,
67 * this routine collects the state on the master node before exchange.
68 * With domain decomposition, the global state after exchange is stored
69 * in state and still needs to be redistributed over the nodes.
72 extern void print_replica_exchange_statistics(FILE *fplog, gmx_repl_ex_t re);
73 /* Should only be called on the master nodes */
79 #endif /* _repl_ex_h */