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43 #include "types/commrec.h"
45 /* Abstract type for replica exchange */
46 typedef struct gmx_repl_ex *gmx_repl_ex_t;
48 extern gmx_repl_ex_t init_replica_exchange(FILE *fplog,
49 const gmx_multisim_t *ms,
52 int nst, int nmultiex, int init_seed);
53 /* Should only be called on the master nodes */
55 extern gmx_bool replica_exchange(FILE *fplog,
58 t_state *state,gmx_enerdata_t *enerd,
60 gmx_large_int_t step,real time);
61 /* Attempts replica exchange, should be called on all nodes.
62 * Returns TRUE if this state has been exchanged.
63 * When running each replica in parallel,
64 * this routine collects the state on the master node before exchange.
65 * With particle the state is redistributed over the nodes after exchange.
66 * With domain decomposition the global state after exchanged in stored
67 * in state and still needs to be redistributed over the nodes.
70 extern void print_replica_exchange_statistics(FILE *fplog,gmx_repl_ex_t re);
71 /* Should only be called on the master nodes */
73 extern void pd_distribute_state(const t_commrec *cr,t_state *state);
74 /* Distributes the state after exchange for particle decomposition */
76 #endif /* _repl_ex_h */