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/*
* This file is part of the GROMACS molecular simulation package.
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
* Copyright (c) 2011,2012,2013,2014,2015,2017, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
*
* GROMACS is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
* GROMACS is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
*
* You should have received a copy of the GNU Lesser General Public
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
* If you want to redistribute modifications to GROMACS, please
* consider that scientific software is very special. Version
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* 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 http://www.gromacs.org.
*
* To help us fund GROMACS development, we humbly ask that you cite
* the research papers on the package. Check out http://www.gromacs.org.
*/
#ifndef _repl_ex_h
#define _repl_ex_h
#include <cstdio>
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/real.h"
struct gmx_enerdata_t;
struct gmx_multisim_t;
struct t_commrec;
struct t_inputrec;
class t_state;
/* The parameters for the replica exchange algorithm */
struct ReplicaExchangeParameters
{
ReplicaExchangeParameters() :
exchangeInterval(0),
numExchanges(0),
randomSeed(-1)
{
};
int exchangeInterval; /* Interval in steps at which to attempt exchanges, 0 means no replica exchange */
int numExchanges; /* The number of exchanges to attempt at an exchange step */
int randomSeed; /* The random seed, -1 means generate a seed */
};
/* Abstract type for replica exchange */
typedef struct gmx_repl_ex *gmx_repl_ex_t;
gmx_repl_ex_t
init_replica_exchange(FILE *fplog,
const gmx_multisim_t *ms,
int numAtomsInSystem,
const t_inputrec *ir,
const ReplicaExchangeParameters &replExParams);
/* Should only be called on the master ranks */
gmx_bool replica_exchange(FILE *fplog,
const t_commrec *cr,
gmx_repl_ex_t re,
t_state *state, const gmx_enerdata_t *enerd,
t_state *state_local,
gmx_int64_t step, real time);
/* Attempts replica exchange, should be called on all ranks.
* Returns TRUE if this state has been exchanged.
* When running each replica in parallel,
* this routine collects the state on the master rank before exchange.
* With domain decomposition, the global state after exchange is stored
* in state and still needs to be redistributed over the ranks.
*/
void print_replica_exchange_statistics(FILE *fplog, gmx_repl_ex_t re);
/* Should only be called on the master ranks */
#endif /* _repl_ex_h */