#include <stdlib.h>
#include <string.h>
-#include "gromacs/legacyheaders/typedefs.h"
-#include "gromacs/legacyheaders/macros.h"
-#include "gromacs/pbcutil/mshift.h"
-#include "gromacs/legacyheaders/viewit.h"
+#include "gromacs/commandline/pargs.h"
#include "gromacs/fileio/confio.h"
-#include "gromacs/legacyheaders/nrnb.h"
+#include "gromacs/fileio/matio.h"
+#include "gromacs/fileio/pdbio.h"
+#include "gromacs/fileio/tpxio.h"
+#include "gromacs/fileio/trxio.h"
+#include "gromacs/fileio/xvgr.h"
+#include "gromacs/gmxana/gmx_ana.h"
+#include "gromacs/gmxana/gstat.h"
#include "gromacs/legacyheaders/disre.h"
#include "gromacs/legacyheaders/force.h"
-#include "gstat.h"
+#include "gromacs/legacyheaders/macros.h"
#include "gromacs/legacyheaders/main.h"
-#include "gromacs/fileio/pdbio.h"
-#include "gromacs/topology/index.h"
#include "gromacs/legacyheaders/mdatoms.h"
-#include "gromacs/fileio/tpxio.h"
-#include "gromacs/fileio/trxio.h"
#include "gromacs/legacyheaders/mdrun.h"
#include "gromacs/legacyheaders/names.h"
-#include "gromacs/topology/mtop_util.h"
-#include "gmx_ana.h"
-
-#include "gromacs/commandline/pargs.h"
-#include "gromacs/fileio/matio.h"
-#include "gromacs/fileio/xvgr.h"
+#include "gromacs/legacyheaders/nrnb.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/viewit.h"
#include "gromacs/math/do_fit.h"
#include "gromacs/math/vec.h"
#include "gromacs/pbcutil/ishift.h"
+#include "gromacs/pbcutil/mshift.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/pbcutil/rmpbc.h"
+#include "gromacs/topology/index.h"
+#include "gromacs/topology/mtop_util.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/smalloc.h"
gmx_rmpbc_t gpbc = NULL;
t_filenm fnm[] = {
- { efTPX, NULL, NULL, ffREAD },
+ { efTPR, NULL, NULL, ffREAD },
{ efTRX, "-f", NULL, ffREAD },
{ efXVG, "-ds", "drsum", ffWRITE },
{ efXVG, "-da", "draver", ffWRITE },
init5(ntop);
}
- read_tpxheader(ftp2fn(efTPX, NFILE, fnm), &header, FALSE, NULL, NULL);
+ read_tpxheader(ftp2fn(efTPR, NFILE, fnm), &header, FALSE, NULL, NULL);
snew(xtop, header.natoms);
- read_tpx(ftp2fn(efTPX, NFILE, fnm), &ir, box, &ntopatoms, xtop, NULL, NULL, &mtop);
+ read_tpx(ftp2fn(efTPR, NFILE, fnm), &ir, box, &ntopatoms, xtop, NULL, NULL, &mtop);
bPDB = opt2bSet("-q", NFILE, fnm);
if (bPDB)
{