-/* -*- 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.
*
+ * Copyright (c) 2006,2007,2008,2009,2010,2011,2012,2013,2014, 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.
*
- * This file is part of Gromacs Copyright (c) 1991-2008
- * David van der Spoel, Erik Lindahl, Berk Hess, University of Groningen.
- *
- * 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
+ * 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.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org
+ * GROMACS is distributed in the hope that it will be useful,
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+ * 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
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*
- * And Hey:
- * Gnomes, ROck Monsters And Chili Sauce
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
#include <string.h>
-#include "typedefs.h"
-#include "smalloc.h"
-#include "domdec.h"
-#include "domdec_network.h"
-#include "names.h"
-#include "network.h"
-#include "vec.h"
-#include "pbc.h"
-#include "chargegroup.h"
-#include "gmx_random.h"
-#include "topsort.h"
-#include "mtop_util.h"
-#include "mshift.h"
-#include "vsite.h"
-#include "gmx_ga2la.h"
-#include "force.h"
-#include "gmx_omp_nthreads.h"
+
+#include "gromacs/legacyheaders/chargegroup.h"
+#include "gromacs/legacyheaders/domdec.h"
+#include "gromacs/legacyheaders/domdec_network.h"
+#include "gromacs/legacyheaders/force.h"
+#include "gromacs/legacyheaders/gmx_ga2la.h"
+#include "gromacs/legacyheaders/gmx_omp_nthreads.h"
+#include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/vsite.h"
+#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/pbcutil/mshift.h"
+#include "gromacs/pbcutil/pbc.h"
+#include "gromacs/topology/mtop_util.h"
+#include "gromacs/topology/topsort.h"
+#include "gromacs/utility/cstringutil.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/smalloc.h"
/* for dd_init_local_state */
#define NITEM_DD_INIT_LOCAL_STATE 5
}
}
-static inline void add_ifunc(int nral, t_iatom *tiatoms, t_ilist *il)
+static gmx_inline void add_ifunc(int nral, t_iatom *tiatoms, t_ilist *il)
{
t_iatom *liatoms;
int k;
{
dd->nbonded_local += nexcl;
- forcerec_set_excl_load(fr, ltop, NULL);
+ forcerec_set_excl_load(fr, ltop);
}
ltop->atomtypes = mtop->atomtypes;
init_state(state_local, 0, buf[1], buf[2], buf[3], buf[4]);
state_local->flags = buf[0];
-
- /* With Langevin Dynamics we need to make proper storage space
- * in the global and local state for the random numbers.
- */
- if (state_local->flags & (1<<estLD_RNG))
- {
- if (DDMASTER(dd) && state_global->nrngi > 1)
- {
- state_global->nrng = dd->nnodes*gmx_rng_n();
- srenew(state_global->ld_rng, state_global->nrng);
- }
- state_local->nrng = gmx_rng_n();
- snew(state_local->ld_rng, state_local->nrng);
- }
- if (state_local->flags & (1<<estLD_RNGI))
- {
- if (DDMASTER(dd) && state_global->nrngi > 1)
- {
- state_global->nrngi = dd->nnodes;
- srenew(state_global->ld_rngi, state_global->nrngi);
- }
- snew(state_local->ld_rngi, 1);
- }
}
static void check_link(t_blocka *link, int cg_gl, int cg_gl_j)
{
construct_vsites(vsite, xs, 0.0, NULL,
ffparams->iparams, molt->ilist,
- epbcNONE, TRUE, NULL, NULL, NULL);
+ epbcNONE, TRUE, NULL, NULL);
}
calc_cgcm(NULL, 0, molt->cgs.nr, &molt->cgs, xs, cg_cm);