diff --git a/modules/io/src/mol/pdb_reader.cc b/modules/io/src/mol/pdb_reader.cc index 909a4ec754a87c82598ff18cfbf2a85ea4c215b4..6fad3dc2c2b9fa3c0b2ae0fc86c010e115ac119e 100644 --- a/modules/io/src/mol/pdb_reader.cc +++ b/modules/io/src/mol/pdb_reader.cc @@ -456,26 +456,24 @@ void PDBReader::ParseAndAddAtom(const StringRef& line, int line_num, } LOG_TRACE( "line: [" << line << "]" ); String s_ele; - if (!(PDB::Flags() & PDB::CHARMM_FORMAT)) { - // determine element from element column (77-78, right justified) if - // present otherwise set to empty String. It is up to the builder to - // determine the correct element in that case. - if (line.length()>=78) { // element column present - if(line[76]==' ' && line[77]==' ') { // both characters are empty - s_ele=""; - } else if(line[76]!=' ' || line[77]!=' ') { // at least one character not - // empty - if(line[76]==' ' && line[77]!=' ') { // single character element, - // right justified - s_ele=line.substr(77,1).str(); - } else if(line[76]!=' ' && line[77]==' ') {// single character element, - // left justified - s_ele=line.substr(76,1).str(); - } else { // Real character element - s_ele=line.substr(76,2).str(); - } + // determine element from element column (77-78, right justified) if + // present otherwise set to empty String. It is up to the builder to + // determine the correct element in that case. + if (line.length()>=78) { // element column present + if(line[76]==' ' && line[77]==' ') { // both characters are empty + s_ele=""; + } else if(line[76]!=' ' || line[77]!=' ') { // at least one character not + // empty + if(line[76]==' ' && line[77]!=' ') { // single character element, + // right justified + s_ele=line.substr(77,1).str(); + } else if(line[76]!=' ' && line[77]==' ') {// single character element, + // left justified + s_ele=line.substr(76,1).str(); + } else { // Real character element + s_ele=line.substr(76,2).str(); } - } + } } String aname(atom_name.str()); // some postprocessing