* To help us fund GROMACS development, we humbly ask that you cite
* the research papers on the package. Check out http://www.gromacs.org.
*/
-#include "x2top.h"
+#include "gmxpre.h"
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "x2top.h"
#include <assert.h>
-#include "copyrite.h"
+#include "gromacs/legacyheaders/copyrite.h"
#include "gromacs/math/utilities.h"
-#include "macros.h"
-#include "bondf.h"
+#include "gromacs/legacyheaders/macros.h"
#include "gromacs/fileio/gmxfio.h"
-#include "gromacs/utility/cstringutil.h"
-#include "gromacs/utility/smalloc.h"
-#include "sysstuff.h"
#include "gromacs/fileio/confio.h"
-#include "physics.h"
-#include "gromacs/commandline/pargs.h"
-#include "vec.h"
-#include "gromacs/math/3dview.h"
-#include "txtdump.h"
-#include "readinp.h"
-#include "names.h"
+#include "gromacs/math/units.h"
+#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/readinp.h"
+#include "gromacs/legacyheaders/names.h"
#include "toppush.h"
#include "pdb2top.h"
#include "gen_ad.h"
#include "gpp_nextnb.h"
-#include "vec.h"
-#include "atomprop.h"
#include "hackblock.h"
#include "nm2type.h"
-#include "gmx_fatal.h"
+#include "gromacs/bonded/bonded.h"
+#include "gromacs/commandline/pargs.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/pbcutil/pbc.h"
+#include "gromacs/topology/symtab.h"
+#include "gromacs/utility/cstringutil.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/smalloc.h"
char atp[7] = "HCNOSX";
#define NATP (asize(atp)-1)
bOPLS = (strcmp(forcefield, "oplsaa") == 0);
- mymol.name = strdup(molnm);
+ mymol.name = gmx_strdup(molnm);
mymol.nr = 1;
/* Init parameter lists */
dump_hybridization(debug, atoms, nbonds);
}
close_symtab(&symtab);
- free(mymol.name);
+ sfree(mymol.name);
printf("\nWARNING: topologies generated by %s can not be trusted at face value.\n",
- ShortProgram());
+ output_env_get_program_display_name(oenv));
printf(" Please verify atomtypes and charges by comparison to other\n");
printf(" topologies.\n");