diff --git a/propka/pdb.py b/propka/pdb.py index 6d76839..7d33299 100644 --- a/propka/pdb.py +++ b/propka/pdb.py @@ -25,15 +25,14 @@ def read_pdb(pdb_file, parameters, molecule): """ conformations = {} # read in all atoms in the file - lines = get_atom_lines_from_pdb(pdb_file, - ignore_residues=parameters.ignore_residues, - keep_protons=molecule.options.keep_protons, - chains=molecule.options.chains) + lines = get_atom_lines_from_pdb( + pdb_file, ignore_residues=parameters.ignore_residues, + keep_protons=molecule.options.keep_protons, + chains=molecule.options.chains) for (name, atom) in lines: if not name in conformations.keys(): - conformations[name] = ConformationContainer(name=name, - parameters=parameters, - molecular_container=molecule) + conformations[name] = ConformationContainer( + name=name, parameters=parameters, molecular_container=molecule) conformations[name].add_atom(atom) # make a sorted list of conformation names names = sorted(conformations.keys(), key=propka.lib.conformation_sorter) @@ -150,7 +149,8 @@ def get_atom_lines_from_pdb(pdb_file, ignore_residues=[], keep_protons=False, # and yield the atom atom = Atom(line=line) atom.terminal = terminal - if not (atom.element == 'H' and not keep_protons): #ignore hydrogen + #ignore hydrogen + if not (atom.element == 'H' and not keep_protons): yield (conformation, atom) terminal = None @@ -255,10 +255,12 @@ def write_input(molecular_container, filename): for atom in molecular_container.conformations[conformation_name].atoms: out.write(atom.make_conect_line()) # write covalently coupled groups - for group in molecular_container.conformations[conformation_name].groups: + for group in ( + molecular_container.conformations[conformation_name].groups): out.write(group.make_covalently_coupled_line()) # write non-covalently coupled groups - for group in molecular_container.conformations[conformation_name].groups: + for group in ( + molecular_container.conformations[conformation_name].groups): out.write(group.make_non_covalently_coupled_line()) out.write('ENDMDL\n') out.close()