/*
- *
- * 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.
+ * This file is part of the GROMACS molecular simulation package.
+ *
* 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) 2011,2014, 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.
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+ *
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+ * 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.
+ *
* 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.
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+ * the research papers on the package. Check out http://www.gromacs.org.
*/
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include "smalloc.h"
-#include "sysstuff.h"
-#include "macros.h"
-#include "symtab.h"
-#include "string2.h"
+#include "gmxpre.h"
+
#include "gpp_bond_atomtype.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/topology/symtab.h"
+#include "gromacs/utility/cstringutil.h"
+#include "gromacs/utility/smalloc.h"
+
typedef struct {
- int nr; /* The number of atomtypes */
- char ***atomname; /* Names of the atomtypes */
+ int nr; /* The number of atomtypes */
+ char ***atomname; /* Names of the atomtypes */
} gpp_bond_atomtype;
-int get_bond_atomtype_type(char *str,t_bond_atomtype at)
+int get_bond_atomtype_type(char *str, t_bond_atomtype at)
{
- gpp_bond_atomtype *ga = (gpp_bond_atomtype *) at;
-
- int i;
-
- for (i=0; (i<ga->nr); i++)
- if (gmx_strcasecmp(str,*(ga->atomname[i])) == 0)
- return i;
-
- return NOTSET;
+ gpp_bond_atomtype *ga = (gpp_bond_atomtype *) at;
+
+ int i;
+
+ for (i = 0; (i < ga->nr); i++)
+ {
+ if (gmx_strcasecmp(str, *(ga->atomname[i])) == 0)
+ {
+ return i;
+ }
+ }
+
+ return NOTSET;
}
char *get_bond_atomtype_name(int nt, t_bond_atomtype at)
{
- gpp_bond_atomtype *ga = (gpp_bond_atomtype *) at;
-
- if ((nt < 0) || (nt >= ga->nr))
- return NULL;
-
- return *(ga->atomname[nt]);
+ gpp_bond_atomtype *ga = (gpp_bond_atomtype *) at;
+
+ if ((nt < 0) || (nt >= ga->nr))
+ {
+ return NULL;
+ }
+
+ return *(ga->atomname[nt]);
}
t_bond_atomtype init_bond_atomtype(void)
{
- gpp_bond_atomtype *ga;
-
- snew(ga,1);
-
- return (t_bond_atomtype ) ga;
+ gpp_bond_atomtype *ga;
+
+ snew(ga, 1);
+
+ return (t_bond_atomtype ) ga;
}
-void add_bond_atomtype(t_bond_atomtype at,t_symtab *tab,
- char *name)
+void add_bond_atomtype(t_bond_atomtype at, t_symtab *tab,
+ char *name)
{
- gpp_bond_atomtype *ga = (gpp_bond_atomtype *) at;
-
- ga->nr++;
- srenew(ga->atomname,ga->nr);
- ga->atomname[ga->nr-1] = put_symtab(tab,name);
+ gpp_bond_atomtype *ga = (gpp_bond_atomtype *) at;
+
+ ga->nr++;
+ srenew(ga->atomname, ga->nr);
+ ga->atomname[ga->nr-1] = put_symtab(tab, name);
}
void done_bond_atomtype(t_bond_atomtype *at)
{
- gpp_bond_atomtype *ga = (gpp_bond_atomtype *) *at;
+ gpp_bond_atomtype *ga = (gpp_bond_atomtype *) *at;
+
+ sfree(ga->atomname);
+ ga->nr = 0;
+ sfree(ga);
- sfree(ga->atomname);
- ga->nr = 0;
- sfree(ga);
-
- *at = NULL;
+ *at = NULL;
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff