-/* -*- 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.
+ *
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* of the License, or (at your option) any later version.
*
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+ * GROMACS is distributed in the hope that it will be useful,
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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.
*
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- * GROwing Monsters And Cloning Shrimps
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*/
/* This file is completely threadsafe - keep it that way! */
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
-#include <stdlib.h>
+#include "gromacs/legacyheaders/nsgrid.h"
-#include "sysstuff.h"
-#include "typedefs.h"
-#include "types/commrec.h"
-#include "macros.h"
-#include "smalloc.h"
-#include "nsgrid.h"
-#include "gmx_fatal.h"
-#include "vec.h"
-#include "network.h"
-#include "domdec.h"
-#include "partdec.h"
-#include "pbc.h"
#include <stdio.h>
-#include "gromacs/fileio/futil.h"
+#include <stdlib.h>
+
#include "gromacs/fileio/pdbio.h"
+#include "gromacs/legacyheaders/domdec.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/pbcutil/pbc.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/futil.h"
+#include "gromacs/utility/smalloc.h"
/***********************************
* Grid Routines
*/
/* Determine the shift for the corners of the triclinic box */
add_tric = izones_size[j]*box[j][i]/box[j][j];
- if (dd && dd->ndim == 1 && j == ZZ)
+ if (dd->ndim == 1 && j == ZZ)
{
/* With 1D domain decomposition the cg's are not in
* the triclinic box, but trilinic x-y and rectangular y-z.
}
fflush(log);
}
-
-void mv_grid(t_commrec *cr, t_grid *grid)
-{
- int i, start, nr;
- int cur = cr->nodeid;
- int *ci, *cgindex;
-#define next ((cur+1) % (cr->nnodes-cr->npmenodes))
-
- ci = grid->cell_index;
- cgindex = pd_cgindex(cr);
- for (i = 0; (i < cr->nnodes-1); i++)
- {
- start = cgindex[cur];
- nr = cgindex[cur+1] - start;
- gmx_tx(cr, GMX_LEFT, &(ci[start]), nr*sizeof(*ci));
-
- start = cgindex[next];
- nr = cgindex[next+1] - start;
- gmx_rx(cr, GMX_RIGHT, &(ci[start]), nr*sizeof(*ci));
-
- gmx_tx_wait(cr);
- gmx_rx_wait(cr);
-
- cur = next;
- }
-}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff