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 /* The parameters for the replica exchange algorithm */
  53 struct ReplicaExchangeParameters
  54 {
  55     ReplicaExchangeParameters() :
  56         exchangeInterval(0),
  57         numExchanges(0),
  58         randomSeed(-1)
  59     {
  60     };
  61
  62     int exchangeInterval; /* Interval in steps at which to attempt exchanges, 0 means no replica exchange */
  63     int numExchanges;     /* The number of exchanges to attempt at an exchange step */
  64     int randomSeed;       /* The random seed, -1 means generate a seed */
  65 };
  66
  67 /* Abstract type for replica exchange */
  68 typedef struct gmx_repl_ex *gmx_repl_ex_t;
  69
  70 gmx_repl_ex_t
  71 init_replica_exchange(FILE                            *fplog,
  72                       const gmx_multisim_t            *ms,
  73                       int                              numAtomsInSystem,
  74                       const t_inputrec                *ir,
  75                       const ReplicaExchangeParameters &replExParams);
  76 /* Should only be called on the master ranks */
  77
  78 gmx_bool replica_exchange(FILE *fplog,
  79                           const t_commrec *cr,
  80                           gmx_repl_ex_t re,
  81                           t_state *state, const gmx_enerdata_t *enerd,
  82                           t_state *state_local,
  83                           gmx_int64_t step, real time);
  84 /* Attempts replica exchange, should be called on all ranks.
  85  * Returns TRUE if this state has been exchanged.
  86  * When running each replica in parallel,
  87  * this routine collects the state on the master rank before exchange.
  88  * With domain decomposition, the global state after exchange is stored
  89  * in state and still needs to be redistributed over the ranks.
  90  */
  91
  92 void print_replica_exchange_statistics(FILE *fplog, gmx_repl_ex_t re);
  93 /* Should only be called on the master ranks */
  94
  95 #endif  /* _repl_ex_h */