diff --git a/propka/atom.py b/propka/atom.py index ca445f8..3fbaa86 100644 --- a/propka/atom.py +++ b/propka/atom.py @@ -20,8 +20,10 @@ MOL2_LINE_FMT = ( "{r.sybyl_type:>6s} {r.res_num:>6d} {r.res_name:>10s} 0.0000\n") PDB_LINE_FMT2 = ( "ATOM {numb:>6d} {atom_label} {res_name}{chain_id:>2s}{res_num:>4d}" - "{x:>12.3f}{y:>8.3f}{z:>8.3f}{occ:>6.2f}{beta:>6.2f}\n" -) + "{x:>12.3f}{y:>8.3f}{z:>8.3f}{occ:>6.2f}{beta:>6.2f}\n") +STR_FMT = ( + "{r.numb:>5d}-{r.name:>4s} {r.res_num:>5d}-{r.res_name:>3s} " + "({r.chain_id:1s}) [{r.x:>8.3f} {r.y:>8.3f} {r.z:>8.3f}] {r.element:s}") class Atom(object): @@ -152,9 +154,9 @@ class Atom(object): array of bonded atoms. """ res = [] - for ba in self.bonded_atoms: - if ba.element == element: - res.append(ba) + for bond_atom in self.bonded_atoms: + if bond_atom.element == element: + res.append(bond_atom) return res def get_bonded_heavy_atoms(self): @@ -284,7 +286,7 @@ class Atom(object): bonded.sort() for b in bonded: - res += '%5d'%b + res += '%5d' % b res += '\n' return res @@ -409,9 +411,7 @@ class Atom(object): def __str__(self): """Return an undefined-format string version of this atom.""" - return '%5d-%4s %5d-%3s (%1s) [%8.3f %8.3f %8.3f] %s' % ( - self.numb, self.name, self.res_num, self.res_name, self.chain_id, - self.x, self.y, self.z, self.element) + return STR_FMT.format(r=self) def set_residue(self, residue): """ Makes a reference to the parent residue