diff --git a/propka/atom.py b/propka/atom.py index 9f219c2..ec16046 100644 --- a/propka/atom.py +++ b/propka/atom.py @@ -12,7 +12,6 @@ from . import hybrid36 # Format strings that get used in multiple places (or are very complex) -PKA_FMT = "{:6.2f}" PDB_LINE_FMT1 = ( "{type:6s}{r.numb:>5d} {atom_label} {r.res_name}{r.chain_id:>2s}" "{r.res_num:>4d}{r.x:>12.3f}{r.y:>8.3f}{r.z:>8.3f}{r.occ:>6s}" diff --git a/propka/conformation_container.py b/propka/conformation_container.py index e5db3e6..2637d67 100644 --- a/propka/conformation_container.py +++ b/propka/conformation_container.py @@ -64,19 +64,6 @@ class ConformationContainer: if group: self.setup_and_add_group(group) - def additional_setup_when_reading_input_file(self): - """Generate interaction map and charge centers.""" - # if a group is coupled and we are reading a .propka_input file, then - # some more configuration might be needed - map_ = make_interaction_map( - 'Covalent coupling map for {0:s}'.format(str(self)), - self.get_covalently_coupled_groups(), - lambda g1, g2: g1 in g2.covalently_coupled_groups) - info(map_) - # check if we should set a common charge centre as well - if self.parameters.common_charge_centre: - self.set_common_charge_centres() - def set_common_charge_centres(self): """Assign charge centers to groups.""" for system in self.get_coupled_systems(