*/
#include "gmxpre.h"
-#include "config.h"
-
#include <math.h>
#include <stdlib.h>
#include <string.h>
t_filenm fnm[] = {
{ efEDR, "-f", NULL, ffREAD },
{ efEDR, "-f2", NULL, ffOPTRD },
- { efTPX, "-s", NULL, ffOPTRD },
+ { efTPR, "-s", NULL, ffOPTRD },
{ efXVG, "-o", "energy", ffWRITE },
{ efXVG, "-viol", "violaver", ffOPTWR },
{ efXVG, "-pairs", "pairs", ffOPTWR },
npargs = asize(pa);
ppa = add_acf_pargs(&npargs, pa);
if (!parse_common_args(&argc, argv,
- PCA_CAN_VIEW | PCA_CAN_BEGIN | PCA_CAN_END | PCA_BE_NICE,
+ PCA_CAN_VIEW | PCA_CAN_BEGIN | PCA_CAN_END,
NFILE, fnm, npargs, ppa, asize(desc), desc, 0, NULL, &oenv))
{
return 0;
if (bORIRE || bOTEN)
{
- get_orires_parms(ftp2fn(efTPX, NFILE, fnm), &nor, &nex, &or_label, &oobs);
+ get_orires_parms(ftp2fn(efTPR, NFILE, fnm), &nor, &nex, &or_label, &oobs);
}
if (bORIRE)
}
else if (bDisRe)
{
- nbounds = get_bounds(ftp2fn(efTPX, NFILE, fnm), &bounds, &index, &pair, &npairs,
+ nbounds = get_bounds(ftp2fn(efTPR, NFILE, fnm), &bounds, &index, &pair, &npairs,
&mtop, &top, &ir);
snew(violaver, npairs);
out = xvgropen(opt2fn("-o", NFILE, fnm), "Sum of Violations",
}
else if (bDHDL)
{
- get_dhdl_parms(ftp2fn(efTPX, NFILE, fnm), &ir);
+ get_dhdl_parms(ftp2fn(efTPR, NFILE, fnm), &ir);
}
/* Initiate energies and set them to zero */