/*
+ * 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
- *
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2008, 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) 2001-2008, 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
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- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
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- * 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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*
- * To help us fund GROMACS development, we humbly ask that you cite
- * 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:
- * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
+ * 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 <math.h>
#include <string.h>
-#include "typedefs.h"
-#include "smalloc.h"
-#include "genborn.h"
-#include "vec.h"
-#include "grompp.h"
-#include "pdbio.h"
-#include "names.h"
-#include "physics.h"
-#include "partdec.h"
-#include "domdec.h"
-#include "network.h"
-#include "gmx_fatal.h"
-#include "mtop_util.h"
-#include "genborn.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/utility/smalloc.h"
+#include "gromacs/legacyheaders/genborn.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/fileio/pdbio.h"
+#include "gromacs/legacyheaders/names.h"
+#include "gromacs/math/units.h"
+#include "gromacs/legacyheaders/domdec.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/legacyheaders/genborn.h"
#include "gromacs/utility/gmxmpi.h"
/* Only compile this file if SSE intrinsics are available */
-#if 0 && defined (GMX_X86_SSE2)
+#if 0 && defined (GMX_SIMD_X86_SSE2_OR_HIGHER)
#include <gmx_sse2_single.h>
#include <emmintrin.h>
int
calc_gb_rad_still_sse2_single(t_commrec *cr, t_forcerec *fr,
int natoms, gmx_localtop_t *top,
- const t_atomtypes *atype, float *x, t_nblist *nl,
+ float *x, t_nblist *nl,
gmx_genborn_t *born)
{
int i, k, n, ii, is3, ii3, nj0, nj1, offset;
}
/* Sum up the polarization energy from other nodes */
- if (PARTDECOMP(cr))
- {
- gmx_sum(natoms, work, cr);
- }
- else if (DOMAINDECOMP(cr))
+ if (DOMAINDECOMP(cr))
{
dd_atom_sum_real(cr->dd, work);
}
int
calc_gb_rad_hct_obc_sse2_single(t_commrec *cr, t_forcerec * fr, int natoms, gmx_localtop_t *top,
- const t_atomtypes *atype, float *x, t_nblist *nl, gmx_genborn_t *born, t_mdatoms *md, int gb_algorithm)
+ float *x, t_nblist *nl, gmx_genborn_t *born, t_mdatoms *md, int gb_algorithm)
{
int i, ai, k, n, ii, ii3, is3, nj0, nj1, at0, at1, offset;
int jnrA, jnrB, jnrC, jnrD;
}
/* Parallel summations */
- if (PARTDECOMP(cr))
- {
- gmx_sum(natoms, work, cr);
- }
- else if (DOMAINDECOMP(cr))
+ if (DOMAINDECOMP(cr))
{
dd_atom_sum_real(cr->dd, work);
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff