Remove unused initialized_atom_group
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@@ -3,6 +3,11 @@ Data structures for groups
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==========================
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Routines and classes for storing groups important to PROPKA calculations.
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.. versionchanged:: 3.4.0
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Removed :func:`initialize_atom_group` as reading PROPKA inputs is no longer
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supported.
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"""
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import math
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import propka.ligand
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@@ -1390,15 +1395,3 @@ def is_ion_group(parameters, atom):
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if atom.res_name.strip() in parameters.ions.keys():
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return IonGroup(atom)
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return None
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def initialize_atom_group(atom):
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"""Initialize an atom group.
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Args:
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atom: atom to initialize
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"""
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# try to initialise the group
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group_attr = globals()[atom.group_label]
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atom.group = group_attr(atom)
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atom.group.model_pka = atom.group_model_pka
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atom.group.model_pka_set = atom.group_model_pka_set
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@@ -14,7 +14,6 @@ from pkg_resources import resource_filename
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from propka.lib import protein_precheck
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from propka.atom import Atom
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from propka.conformation_container import ConformationContainer
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from propka.group import initialize_atom_group
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def open_file_for_reading(input_file):
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