Source code for stk.molecular.functional_groups.functional_groups.bromo



from .generic_functional_group import GenericFunctionalGroup

[docs]class Bromo(GenericFunctionalGroup): """ Represents a bromo functional group. The structure of the functional group is given by the pseudo-SMILES ``[bromine][atom]``. """
[docs] def __init__(self, bromine, atom, bonders, deleters, placers=None): """ Initialize a :class:`.Bromo` instance. Parameters ---------- bromine : :class:`.Br` The ``[bromine]`` atom. atom : :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._bromine = bromine self._atom = atom super().__init__( atoms=(bromine, atom), bonders=bonders, deleters=deleters, placers=bonders if placers is None else placers, )
[docs] def get_bromine(self): """ Get the ``[bromine]`` atom. Returns ------- :class:`.Br` The ``[bromine]`` atom. """ return self._bromine
[docs] def get_atom(self): """ Get the ``[atom]`` atom. Returns ------- :class:`.Atom` The ``[atom]`` atom. """ return self._atom
[docs] def clone(self): clone = super().clone() clone._bromine = self._bromine clone._atom = self._atom return clone
[docs] def with_atoms(self, atom_map): clone = super().with_atoms(atom_map) clone._bromine = atom_map.get( self._bromine.get_id(), self._bromine, ) clone._atom = atom_map.get( self._atom.get_id(), self._atom, ) return clone
def __repr__(self): return ( f'{self.__class__.__name__}(' f'{self._bromine}, {self._atom}, ' f'bonders={self._bonders}, deleters={self._deleters})' )