-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
+/*
+ * This file is part of the GROMACS molecular simulation package.
*
- *
- * 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.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013,2014, 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
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+ * as published by the Free Software Foundation; either version 2.1
* 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.
+ * GROMACS is distributed in the hope that it will be useful,
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+ * Lesser General Public License for more details.
*
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- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
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*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, 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 http://www.gromacs.org.
*
- * And Hey:
- * GROwing Monsters And Cloning Shrimps
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+ * the research papers on the package. Check out http://www.gromacs.org.
*/
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
#include <stdio.h>
-#include "typedefs.h"
+
#include "gromacs/fileio/tpxio.h"
-#include "smalloc.h"
-#include "vec.h"
-#include "main.h"
-#include "mvdata.h"
-#include "gmx_fatal.h"
-#include "symtab.h"
-#include "txtdump.h"
-#include "mdatoms.h"
-#include "mdrun.h"
-#include "statutil.h"
-#include "names.h"
-#include "calcgrid.h"
-#include "gmx_random.h"
-#include "update.h"
-#include "mdebin.h"
+#include "gromacs/legacyheaders/mdatoms.h"
+#include "gromacs/legacyheaders/mdebin.h"
+#include "gromacs/legacyheaders/mdrun.h"
+#include "gromacs/legacyheaders/mvdata.h"
+#include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/update.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/smalloc.h"
#define BUFSIZE 256
#define NOT_FINISHED(l1, l2) \
printf("not finished yet: lines %d .. %d in %s\n", l1, l2, __FILE__)
-void set_state_entries(t_state *state, const t_inputrec *ir, int nnodes)
+void set_state_entries(t_state *state, const t_inputrec *ir)
{
int nnhpres;
snew(state->cg_p, state->nalloc);
}
}
- if (EI_SD(ir->eI) || ir->eI == eiBD || ir->etc == etcVRESCALE || ETC_ANDERSEN(ir->etc))
- {
- state->nrng = gmx_rng_n();
- state->nrngi = 1;
- if (EI_SD(ir->eI) || ir->eI == eiBD || ETC_ANDERSEN(ir->etc))
- {
- /* This will be correct later with DD */
- state->nrng *= nnodes;
- state->nrngi *= nnodes;
- }
- state->flags |= ((1<<estLD_RNG) | (1<<estLD_RNGI));
- snew(state->ld_rng, state->nrng);
- snew(state->ld_rngi, state->nrngi);
- }
- else
- {
- state->nrng = 0;
- }
-
- if (ir->bExpanded)
- {
- state->nmcrng = gmx_rng_n();
- snew(state->mc_rng, state->nmcrng);
- snew(state->mc_rngi, 1);
- }
state->nnhpres = 0;
if (ir->ePBC != epbcNONE)
init_energyhistory(&state->enerhist);
init_df_history(&state->dfhist, ir->fepvals->n_lambda);
+ state->swapstate.eSwapCoords = ir->eSwapCoords;
}
gmx_mtop_t *mtop)
{
bcast_ir_mtop(cr, inputrec, mtop);
-
- if (inputrec->eI == eiBD || EI_SD(inputrec->eI) || ETC_ANDERSEN(inputrec->etc))
- {
- /* Make sure the random seeds are different on each node */
- inputrec->ld_seed += cr->nodeid;
- }
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff