/*
+ * 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
+ * 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.
*
- * 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,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * 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
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * 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 <stdio.h>
#include <stdarg.h>
-#include "sysstuff.h"
-#include "smalloc.h"
-#include "macros.h"
-#include "string2.h"
-#include "gmx_fatal.h"
+#include "gromacs/utility/smalloc.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/utility/cstringutil.h"
+#include "gromacs/utility/fatalerror.h"
#include "topdirs.h"
+/* Must correspond to the directive enum in grompp-impl.h */
+static const char *directive_names[d_maxdir+1] = {
+ "defaults",
+ "atomtypes",
+ "bondtypes",
+ "constrainttypes",
+ "pairtypes",
+ "angletypes",
+ "dihedraltypes",
+ "nonbond_params",
+ "implicit_genborn_params",
+ "implicit_surface_params",
+ "cmaptypes",
+ /* All the directives above can not appear after moleculetype */
+ "moleculetype",
+ "atoms",
+ "virtual_sites2",
+ "virtual_sites3",
+ "virtual_sites4",
+ "virtual_sitesn",
+ "bonds",
+ "exclusions",
+ "pairs",
+ "pairs_nb",
+ "angles",
+ "dihedrals",
+ "constraints",
+ "settles",
+ "polarization",
+ "water_polarization",
+ "thole_polarization",
+ "system",
+ "molecules",
+ "position_restraints",
+ "angle_restraints",
+ "angle_restraints_z",
+ "distance_restraints",
+ "orientation_restraints",
+ "dihedral_restraints",
+ "cmap",
+ "invalid"
+};
+
int ifunc_index(directive d, int type)
{
switch (d)
return F_TABANGLES;
case 9:
return F_LINEAR_ANGLES;
+ case 10:
+ return F_RESTRANGLES;
default:
gmx_fatal(FARGS, "Invalid angle type %d", type);
break;
return F_TABDIHS;
case 9:
return F_PDIHS; /* proper dihedrals where we allow multiple terms over single bond */
+ case 10:
+ return F_RESTRDIHS;
+ case 11:
+ return F_CBTDIHS;
default:
gmx_fatal(FARGS, "Invalid dihedral type %d", type);
}
{
if (d < d_maxdir)
{
- return ds[d];
+ return directive_names[d];
}
else
{
- return ds[d_maxdir];
+ return directive_names[d_maxdir];
}
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff