*/
#include "gmxpre.h"
-#include "config.h"
#include <string.h>
#include <math.h>
#include "gromacs/legacyheaders/macros.h"
#include "gromacs/pbcutil/pbc.h"
-#include "gromacs/legacyheaders/bondf.h"
#include "gromacs/utility/futil.h"
#include "gromacs/legacyheaders/viewit.h"
#include "gromacs/legacyheaders/txtdump.h"
#include "gromacs/legacyheaders/copyrite.h"
#include "gromacs/fileio/trxio.h"
+#include "gromacs/bonded/bonded.h"
#include "gromacs/commandline/pargs.h"
#include "gromacs/fileio/matio.h"
#include "gromacs/fileio/xvgr.h"
t_filenm fnm[] = {
{ efEDR, "-en", NULL, ffOPTRD },
{ efTRX, "-f", NULL, ffREAD },
- { efTPX, NULL, NULL, ffREAD },
+ { efTPR, NULL, NULL, ffREAD },
{ efNDX, NULL, NULL, ffOPTRD },
{ efXVG, "-o", "Mtot", ffWRITE },
{ efXVG, "-eps", "epsilon", ffWRITE },
}
snew(top, 1);
- ePBC = read_tpx_top(ftp2fn(efTPX, NFILE, fnm), NULL, box,
+ ePBC = read_tpx_top(ftp2fn(efTPR, NFILE, fnm), NULL, box,
&natoms, NULL, NULL, NULL, top);
snew(gnx, ncos);