Sorry:
the atom line should be:
Field name, atom number, atom name, residue name, residue number, x, y, z,
charge, radius, element
// OR
Field name, atom number, atom name, /residue name/, chain id, residue
number, X, Y, Z, chg, rad, element
so the fix should be:
if (vs.size() == *11*)
return atof(vs[*9*].c_str());
else if (vs.size() == *12*)
return atof(vs[*10*].c_str());
--
View this message in context:
http://forums.openbabel.org/PQR-reading-file-tp4659049p4659050.html
Sent from the openbabel-devel mailing list archive at Nabble.com.
------------------------------------------------------------------------------
_______________________________________________
OpenBabel-Devel mailing list
OpenBabel-Devel@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-devel
