gmx_fatal(FARGS,
"You selected a group with %d atoms, but only %d atoms\n"
"were found in the trajectory.\n",
- gnx[n], natoms);
+ gnx[n],
+ natoms);
}
for (i = 0; i < gnx[n]; i++) /* loop over all atoms in index file */
{
#define NFILE asize(fnm)
- if (!parse_common_args(&argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME, NFILE, fnm, asize(pa), pa,
- asize(desc), desc, asize(bugs), bugs, &oenv))
+ if (!parse_common_args(
+ &argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME, NFILE, fnm, asize(pa), pa, asize(desc), desc, asize(bugs), bugs, &oenv))
{
return 0;
}
rd_index(ftp2fn(efNDX, NFILE, fnm), ngrps, ngx, index, grpname);
- calc_potential(ftp2fn(efTRX, NFILE, fnm), index, ngx, &potential, &charge, &field, &nslices,
- top, pbcType, axis, ngrps, &slWidth, fudge_z, bSpherical, bCorrect, oenv);
-
- plot_potential(potential, charge, field, opt2fn("-o", NFILE, fnm), opt2fn("-oc", NFILE, fnm),
- opt2fn("-of", NFILE, fnm), nslices, ngrps, grpname, slWidth, oenv);
+ calc_potential(ftp2fn(efTRX, NFILE, fnm),
+ index,
+ ngx,
+ &potential,
+ &charge,
+ &field,
+ &nslices,
+ top,
+ pbcType,
+ axis,
+ ngrps,
+ &slWidth,
+ fudge_z,
+ bSpherical,
+ bCorrect,
+ oenv);
+
+ plot_potential(potential,
+ charge,
+ field,
+ opt2fn("-o", NFILE, fnm),
+ opt2fn("-oc", NFILE, fnm),
+ opt2fn("-of", NFILE, fnm),
+ nslices,
+ ngrps,
+ grpname,
+ slWidth,
+ oenv);
do_view(oenv, opt2fn("-o", NFILE, fnm), nullptr); /* view xvgr file */
do_view(oenv, opt2fn("-oc", NFILE, fnm), nullptr); /* view xvgr file */