src/programs/mdrun/repl_ex.h

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  37
  38 #ifndef _repl_ex_h
  39 #define _repl_ex_h
  40
  41 #include <cstdio>
  42
  43 #include "gromacs/utility/basedefinitions.h"
  44 #include "gromacs/utility/real.h"
  45
  46 struct gmx_enerdata_t;
  47 struct gmx_multisim_t;
  48 struct t_commrec;
  49 struct t_inputrec;
  50 class t_state;
  51
  52 /* Abstract type for replica exchange */
  53 typedef struct gmx_repl_ex *gmx_repl_ex_t;
  54
  55 gmx_repl_ex_t init_replica_exchange(FILE *fplog,
  56                                     const gmx_multisim_t *ms,
  57                                     const t_state *state,
  58                                     const t_inputrec *ir,
  59                                     int nst, int nmultiex, int init_seed);
  60 /* Should only be called on the master nodes */
  61
  62 gmx_bool replica_exchange(FILE *fplog,
  63                           const t_commrec *cr,
  64                           gmx_repl_ex_t re,
  65                           t_state *state, gmx_enerdata_t *enerd,
  66                           t_state *state_local,
  67                           gmx_int64_t step, real time);
  68 /* Attempts replica exchange, should be called on all nodes.
  69  * Returns TRUE if this state has been exchanged.
  70  * When running each replica in parallel,
  71  * this routine collects the state on the master node before exchange.
  72  * With domain decomposition, the global state after exchange is stored
  73  * in state and still needs to be redistributed over the nodes.
  74  */
  75
  76 void print_replica_exchange_statistics(FILE *fplog, gmx_repl_ex_t re);
  77 /* Should only be called on the master nodes */
  78
  79 #endif  /* _repl_ex_h */