X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=blobdiff_plain;f=src%2Fgromacs%2Fgmxana%2Fgmx_energy.c;h=96a153cf0c08ff075463eb33b7060555a2f060a6;hb=b2b75d45c43c98cf1362e0125381bfc6f0a85782;hp=cc3958fda13017f1e1d6090a92f0e8c55eba1c05;hpb=cb466e44535ac45f2ee8341dcae39207b5813abe;p=alexxy%2Fgromacs.git diff --git a/src/gromacs/gmxana/gmx_energy.c b/src/gromacs/gmxana/gmx_energy.c index cc3958fda1..96a153cf0c 100644 --- a/src/gromacs/gmxana/gmx_energy.c +++ b/src/gromacs/gmxana/gmx_energy.c @@ -2027,7 +2027,7 @@ int gmx_energy(int argc, char *argv[]) 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 }, @@ -2172,7 +2172,7 @@ int gmx_energy(int argc, char *argv[]) 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) @@ -2297,7 +2297,7 @@ int gmx_energy(int argc, char *argv[]) } 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", @@ -2316,7 +2316,7 @@ int gmx_energy(int argc, char *argv[]) } 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 */