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Remove unused initialized_atom_group

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IAlibay
2020-11-18 00:51:46 +00:00
parent d6ebd48473
commit da7999832d
2 changed files with 5 additions and 13 deletions
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17
propka/group.py
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@@ -3,6 +3,11 @@ Data structures for groups
========================== ==========================
Routines and classes for storing groups important to PROPKA calculations. Routines and classes for storing groups important to PROPKA calculations.
.. versionchanged:: 3.4.0
Removed :func:`initialize_atom_group` as reading PROPKA inputs is no longer
supported.
""" """
import math import math
import propka.ligand import propka.ligand
@@ -1390,15 +1395,3 @@ def is_ion_group(parameters, atom):
if atom.res_name.strip() in parameters.ions.keys(): if atom.res_name.strip() in parameters.ions.keys():
return IonGroup(atom) return IonGroup(atom)
return None return None
def initialize_atom_group(atom):
"""Initialize an atom group.
Args:
atom: atom to initialize
"""
# try to initialise the group
group_attr = globals()[atom.group_label]
atom.group = group_attr(atom)
atom.group.model_pka = atom.group_model_pka
atom.group.model_pka_set = atom.group_model_pka_set

1
propka/input.py
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@@ -14,7 +14,6 @@ from pkg_resources import resource_filename
from propka.lib import protein_precheck from propka.lib import protein_precheck
from propka.atom import Atom from propka.atom import Atom
from propka.conformation_container import ConformationContainer from propka.conformation_container import ConformationContainer
from propka.group import initialize_atom_group
def open_file_for_reading(input_file): def open_file_for_reading(input_file):