*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2012,2013, by the GROMACS development team, led by
+ * Copyright (c) 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.
* 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 "typedefs.h"
-#include "smalloc.h"
+
#include "gromacs/commandline/pargs.h"
-#include "macros.h"
-#include "string2.h"
-#include "gromacs/fileio/futil.h"
-#include "gmx_fatal.h"
#include "gromacs/fileio/trxio.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/futil.h"
+#include "gromacs/utility/smalloc.h"
static int calc_ntype(int nft, int *ft, t_idef *idef)
{
case F_RBDIHS:
sprintf(buf, "RB-A1=%.2f", idef->iparams[i].rbdihs.rbcA[1]);
break;
+ case F_RESTRANGLES:
+ sprintf(buf, "Theta=%.1f_%.2f", idef->iparams[i].harmonic.rA,
+ idef->iparams[i].harmonic.krA);
+ break;
+ case F_RESTRDIHS:
+ sprintf(buf, "Theta=%.1f_%.2f", idef->iparams[i].harmonic.rA,
+ idef->iparams[i].harmonic.krA);
+ break;
+ case F_CBTDIHS:
+ sprintf(buf, "CBT-A1=%.2f", idef->iparams[i].cbtdihs.cbtcA[1]);
+ break;
+
default:
gmx_fatal(FARGS, "Unsupported function type '%s' selected",
interaction_function[ftype].longname);
}
- grpnames[ind] = strdup(buf);
+ grpnames[ind] = gmx_strdup(buf);
ind++;
}
}
int *nr;
char **grpnames;
t_filenm fnm[] = {
- { efTPX, NULL, NULL, ffREAD },
+ { efTPR, NULL, NULL, ffREAD },
{ efNDX, NULL, "angle", ffWRITE }
};
#define NFILE asize(fnm)
ft = select_ftype(opt[0], &nft, &mult);
- top = read_top(ftp2fn(efTPX, NFILE, fnm), NULL);
+ top = read_top(ftp2fn(efTPR, NFILE, fnm), NULL);
ntype = calc_ntype(nft, ft, &(top->idef));
snew(grpnames, ntype);
fprintf(out, "\n");
}
}
- ffclose(out);
+ gmx_ffclose(out);
return 0;
}