/*
- *
+ *
* This source code is part of
- *
+ *
* G R O M A C S
- *
+ *
* GROningen MAchine for Chemical Simulations
- *
+ *
* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
- *
+ *
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
- *
+ *
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
- *
+ *
* For more info, check our website at http://www.gromacs.org
- *
+ *
* And Hey:
* Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
*/
typedef struct gmx_repl_ex *gmx_repl_ex_t;
extern gmx_repl_ex_t init_replica_exchange(FILE *fplog,
- const gmx_multisim_t *ms,
- const t_state *state,
- const t_inputrec *ir,
- int nst, int nmultiex, int init_seed);
+ const gmx_multisim_t *ms,
+ const t_state *state,
+ const t_inputrec *ir,
+ int nst, int nmultiex, int init_seed);
/* Should only be called on the master nodes */
extern gmx_bool replica_exchange(FILE *fplog,
- const t_commrec *cr,
- gmx_repl_ex_t re,
- t_state *state,gmx_enerdata_t *enerd,
- t_state *state_local,
- gmx_large_int_t step,real time);
+ const t_commrec *cr,
+ gmx_repl_ex_t re,
+ t_state *state, gmx_enerdata_t *enerd,
+ t_state *state_local,
+ gmx_large_int_t step, real time);
/* Attempts replica exchange, should be called on all nodes.
* Returns TRUE if this state has been exchanged.
* When running each replica in parallel,
* in state and still needs to be redistributed over the nodes.
*/
-extern void print_replica_exchange_statistics(FILE *fplog,gmx_repl_ex_t re);
+extern void print_replica_exchange_statistics(FILE *fplog, gmx_repl_ex_t re);
/* Should only be called on the master nodes */
-extern void pd_distribute_state(const t_commrec *cr,t_state *state);
+extern void pd_distribute_state(const t_commrec *cr, t_state *state);
/* Distributes the state after exchange for particle decomposition */
-#endif /* _repl_ex_h */
+#endif /* _repl_ex_h */