* 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/legacyheaders/typedefs.h"
+#include "gromacs/utility/smalloc.h"
#include "gromacs/commandline/pargs.h"
-#include "macros.h"
-#include "string2.h"
-#include "gromacs/fileio/futil.h"
-#include "gmx_fatal.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/utility/futil.h"
+#include "gromacs/utility/fatalerror.h"
#include "gromacs/fileio/trxio.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++;
}
}