Source code for stk.molecular.functional_groups.functional_groups.dibromo



from .generic_functional_group import GenericFunctionalGroup

[docs]class Dibromo(GenericFunctionalGroup): """ Represents a dibromo functional group. The structure of the functional group is given by the pseudo-SMILES ``[bromine1][atom1][atom2][bromine2]``. """
[docs] def __init__( self, bromine1, atom1, bromine2, atom2, bonders, deleters, placers=None, ): """ Initialize a :class:`.Dibromo` instance. Parameters ---------- bromine1 : :class:`.Br` The ``[bromine1]`` atom. atom1 : :class:`.Atom` The ``[atom1]`` atom. bromine2 : :class:`.Br` The ``[bromine2]`` atom. atom2 : :class:`.Atom` The ``[atom]`` atom. bonders : :class:`tuple` of :class:`.Atom` The bonder atoms. deleters : :class:`tuple` of :class:`.Atom` The deleter atoms. placers : :class:`tuple` of :class:`.Atom`, optional The placer atoms. If ``None`` the `bonders` will be used. """ self._bromine1 = bromine1 self._atom1 = atom1 self._bromine2 = bromine2 self._atom2 = atom2 super().__init__( atoms=(bromine1, atom1, bromine2, 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_bromine1(self): """ Get the ``[bromine1]`` atom. Returns ------- :class:`.Br` The ``[bromine1]`` atom. """ return self._bromine1
[docs] def get_atom2(self): """ Get the ``[atom2]`` atom. Returns ------- :class:`.Atom` The ``[atom2]`` atom. """ return self._atom2
[docs] def get_bromine2(self): """ Get the ``[bromine2]`` atom. Returns ------- :class:`.Br` The ``[bromine2]`` atom. """ return self._bromine2
[docs] def clone(self): clone = super().clone() clone._atom1 = self._atom1 clone._bromine1 = self._bromine1 clone._atom2 = self._atom2 clone._bromine2 = self._bromine2 return clone
[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._bromine1 = atom_map.get( self._bromine1.get_id(), self._bromine1, ) clone._atom2 = atom_map.get( self._atom2.get_id(), self._atom2, ) clone._bromine2 = atom_map.get( self._bromine2.get_id(), self._bromine2, ) return clone
def __repr__(self): return ( f"{self.__class__.__name__}(" f"{self._bromine1}, {self._atom1}, {self._bromine2}, " f"{self._atom2}, " f"bonders={self._bonders}, deleters={self._deleters})" )