-/* -*- 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) 2006,2007,2008,2009,2010,2012,2013,2014, 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.
*
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- * the research papers on the package. Check out http://www.gromacs.org
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+ * Lesser General Public License for more details.
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*
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+ * 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.
+ *
+ * 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 <assert.h>
-#include "smalloc.h"
-#include "vec.h"
-#include "constr.h"
-#include "domdec.h"
-#include "domdec_network.h"
-#include "mtop_util.h"
-#include "gmx_ga2la.h"
-#include "gmx_hash.h"
-#include "gmx_omp_nthreads.h"
-#include "macros.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/legacyheaders/constr.h"
+#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/legacyheaders/domdec.h"
+#include "gromacs/legacyheaders/domdec_network.h"
+#include "gromacs/topology/mtop_util.h"
+#include "gromacs/legacyheaders/gmx_ga2la.h"
+#include "gromacs/legacyheaders/gmx_hash.h"
+#include "gromacs/legacyheaders/gmx_omp_nthreads.h"
+#include "gromacs/legacyheaders/macros.h"
+
+#include "gromacs/pbcutil/ishift.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/smalloc.h"
typedef struct {
int nsend;
}
static void dd_move_x_specat(gmx_domdec_t *dd, gmx_domdec_specat_comm_t *spac,
- matrix box, rvec *x0, rvec *x1)
+ matrix box,
+ rvec *x0,
+ rvec *x1, gmx_bool bX1IsCoord)
{
gmx_specatsend_t *spas;
rvec *x, *vbuf, *rbuf;
rvec shift = {0, 0, 0};
nvec = 1;
- if (x1)
+ if (x1 != NULL)
{
nvec++;
}
{
x = (v == 0 ? x0 : x1);
/* Copy the required coordinates to the send buffer */
- if (!bPBC)
+ if (!bPBC || (v == 1 && !bX1IsCoord))
{
/* Only copy */
for (i = 0; i < spas->nsend; i++)
}
}
-void dd_move_x_constraints(gmx_domdec_t *dd, matrix box, rvec *x0, rvec *x1)
+void dd_move_x_constraints(gmx_domdec_t *dd, matrix box,
+ rvec *x0, rvec *x1, gmx_bool bX1IsCoord)
{
if (dd->constraint_comm)
{
- dd_move_x_specat(dd, dd->constraint_comm, box, x0, x1);
+ dd_move_x_specat(dd, dd->constraint_comm, box, x0, x1, bX1IsCoord);
}
}
{
if (dd->vsite_comm)
{
- dd_move_x_specat(dd, dd->vsite_comm, box, x, NULL);
+ dd_move_x_specat(dd, dd->vsite_comm, box, x, NULL, FALSE);
}
}
nsend, 2, buf, 2);
if (debug)
{
- fprintf(debug, "Send to node %d, %d (%d) indices, "
- "receive from node %d, %d (%d) indices\n",
+ fprintf(debug, "Send to rank %d, %d (%d) indices, "
+ "receive from rank %d, %d (%d) indices\n",
dd->neighbor[d][1-dir], nsend[1], nsend[0],
dd->neighbor[d][dir], buf[1], buf[0]);
if (gmx_debug_at)
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff