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missed conf container code

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IAlibay
2020-11-18 00:31:15 +00:00
parent 239c8183c9
commit d6ebd48473
2 changed files with 0 additions and 14 deletions
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1
propka/atom.py
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@@ -12,7 +12,6 @@ from . import hybrid36
# Format strings that get used in multiple places (or are very complex) # Format strings that get used in multiple places (or are very complex)
PKA_FMT = "{:6.2f}"
PDB_LINE_FMT1 = ( PDB_LINE_FMT1 = (
"{type:6s}{r.numb:>5d} {atom_label} {r.res_name}{r.chain_id:>2s}" "{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}" "{r.res_num:>4d}{r.x:>12.3f}{r.y:>8.3f}{r.z:>8.3f}{r.occ:>6s}"

13
propka/conformation_container.py
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@@ -64,19 +64,6 @@ class ConformationContainer:
if group: if group:
self.setup_and_add_group(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): def set_common_charge_centres(self):
"""Assign charge centers to groups.""" """Assign charge centers to groups."""
for system in self.get_coupled_systems( for system in self.get_coupled_systems(