X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=blobdiff_plain;f=src%2Fgromacs%2Fgmxana%2Fgmx_order.c;h=7c2b600d058b57a4bb0481ef50c0c4a3c2c5dd17;hb=b2b75d45c43c98cf1362e0125381bfc6f0a85782;hp=0c6e723316b6730e4c603b296c2de4e5e8f00bb5;hpb=cb466e44535ac45f2ee8341dcae39207b5813abe;p=alexxy%2Fgromacs.git diff --git a/src/gromacs/gmxana/gmx_order.c b/src/gromacs/gmxana/gmx_order.c index 0c6e723316..7c2b600d05 100644 --- a/src/gromacs/gmxana/gmx_order.c +++ b/src/gromacs/gmxana/gmx_order.c @@ -961,7 +961,7 @@ int gmx_order(int argc, char *argv[]) { efTRX, "-f", NULL, ffREAD }, /* trajectory file */ { efNDX, "-n", NULL, ffREAD }, /* index file */ { efNDX, "-nr", NULL, ffREAD }, /* index for radial axis calculation */ - { efTPX, NULL, NULL, ffREAD }, /* topology file */ + { efTPR, NULL, NULL, ffREAD }, /* topology file */ { efXVG, "-o", "order", ffWRITE }, /* xvgr output file */ { efXVG, "-od", "deuter", ffWRITE }, /* xvgr output file */ { efPDB, "-ob", NULL, ffWRITE }, /* write Scd as B factors to PDB if permolecule */ @@ -989,7 +989,7 @@ int gmx_order(int argc, char *argv[]) sgfnm = opt2fn_null("-Sg", NFILE, fnm); skfnm = opt2fn_null("-Sk", NFILE, fnm); ndxfnm = opt2fn_null("-n", NFILE, fnm); - tpsfnm = ftp2fn(efTPX, NFILE, fnm); + tpsfnm = ftp2fn(efTPR, NFILE, fnm); trxfnm = ftp2fn(efTRX, NFILE, fnm); /* Calculate axis */ @@ -1060,7 +1060,7 @@ int gmx_order(int argc, char *argv[]) fprintf(stderr, "Taking carbons as unsaturated!\n"); } - top = read_top(ftp2fn(efTPX, NFILE, fnm), &ePBC); /* read topology file */ + top = read_top(ftp2fn(efTPR, NFILE, fnm), &ePBC); /* read topology file */ block = init_index(ftp2fn(efNDX, NFILE, fnm), &grpname); index = block->index; /* get indices from t_block block */