src/kernel/repl_ex.h

   1 /*
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  35
  36 #ifndef _repl_ex_h
  37 #define _repl_ex_h
  38
  39 #include "typedefs.h"
  40 #include "types/commrec.h"
  41
  42 /* Abstract type for replica exchange */
  43 typedef struct gmx_repl_ex *gmx_repl_ex_t;
  44
  45 extern gmx_repl_ex_t init_replica_exchange(FILE *fplog,
  46                                            const gmx_multisim_t *ms,
  47                                            const t_state *state,
  48                                            const t_inputrec *ir,
  49                                            int nst, int nmultiex, int init_seed);
  50 /* Should only be called on the master nodes */
  51
  52 extern gmx_bool replica_exchange(FILE *fplog,
  53                              const t_commrec *cr,
  54                              gmx_repl_ex_t re,
  55                              t_state *state,gmx_enerdata_t *enerd,
  56                              t_state *state_local,
  57                              gmx_large_int_t step,real time);
  58 /* Attempts replica exchange, should be called on all nodes.
  59  * Returns TRUE if this state has been exchanged.
  60  * When running each replica in parallel,
  61  * this routine collects the state on the master node before exchange.
  62  * With particle the state is redistributed over the nodes after exchange.
  63  * With domain decomposition the global state after exchanged in stored
  64  * in state and still needs to be redistributed over the nodes.
  65  */
  66
  67 extern void print_replica_exchange_statistics(FILE *fplog,gmx_repl_ex_t re);
  68 /* Should only be called on the master nodes */
  69
  70 extern void pd_distribute_state(const t_commrec *cr,t_state *state);
  71 /* Distributes the state after exchange for particle decomposition */
  72
  73 #endif  /* _repl_ex_h */