"""
Difluoro
========
"""
from .generic_functional_group import GenericFunctionalGroup
[docs]
class Difluoro(GenericFunctionalGroup):
"""
Represents a difluoro functional group.
The structure of the functional group is given by the pseudo-SMILES
``[fluorine1][atom1][atom2][fluorine2]``.
"""
def __init__(
self,
fluorine1,
atom1,
fluorine2,
atom2,
bonders,
deleters,
placers=None,
):
"""
Initialize a :class:`.Difluoro` instance.
Parameters
----------
fluorine1 : :class:`.F`
The ``[fluorine1]`` atom.
atom1 : :class:`.Atom`
The ``[atom1]`` atom.
fluorine2 : :class:`.F`
The ``[fluorine2]`` atom.
atom2 : :class:`.Atom`
The ``[atom2]`` atom.
placers : :class:`tuple` of :class:`.Atom`, optional
The placer atoms. If ``None`` the `bonders` will be used.
"""
self._fluorine1 = fluorine1
self._atom1 = atom1
self._fluorine2 = fluorine2
self._atom2 = atom2
super().__init__(
atoms=(fluorine1, atom1, fluorine2, atom2),
bonders=bonders,
deleters=deleters,
placers=bonders if placers is None else placers,
)
[docs]
def get_atom1(self):
"""
Get the ``[atom1]`` atom.
Returns
-------
:class:`.Atom`
The ``[atom1]`` atom.
"""
return self._atom1
[docs]
def get_fluorine1(self):
"""
Get the ``[fluorine1]`` atom.
Returns
-------
:class:`.F`
The ``[fluorine1]`` atom.
"""
return self._fluorine1
[docs]
def get_atom2(self):
"""
Get the ``[atom2]`` atom.
Returns
-------
:class:`.Atom`
The ``[atom2]`` atom.
"""
return self._atom2
[docs]
def get_fluorine2(self):
"""
Get the ``[fluorine2]`` atom.
Returns
-------
:class:`.F`
The ``[fluorine2]`` atom.
"""
return self._fluorine2
[docs]
def with_atoms(self, atom_map):
clone = super().with_atoms(atom_map)
clone._atom1 = atom_map.get(
self._atom1.get_id(),
self._atom1,
)
clone._fluorine1 = atom_map.get(
self._fluorine1.get_id(),
self._fluorine1,
)
clone._atom2 = atom_map.get(
self._atom2.get_id(),
self._atom2,
)
clone._fluorine2 = atom_map.get(
self._fluorine2.get_id(),
self._fluorine2,
)
return clone
[docs]
def clone(self):
clone = super().clone()
clone._atom1 = self._atom1
clone._fluorine1 = self._fluorine1
clone._atom2 = self._atom2
clone._fluorine2 = self._fluorine2
return clone
def __repr__(self):
return (
f"{self.__class__.__name__}("
f"{self._fluorine1}, {self._atom1}, {self._fluorine2}, "
f"{self._atom2}, "
f"bonders={self._bonders}, deleters={self._deleters})"
)