Source code for stk.molecular.functional_groups.functional_groups.fluoro



from .generic_functional_group import GenericFunctionalGroup

[docs]class Fluoro(GenericFunctionalGroup): """ Represents a fluoro functional group. The structure of the functional group is given by the pseudo-SMILES ``[fluorine][atom]``. """
[docs] def __init__( self, fluorine, atom, bonders, deleters, placers=None, ): """ Initialize a :class:`.Fluoro` instance. Parameters ---------- fluorine : :class:`.F` The ``[fluorine]`` 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._fluorine = fluorine self._atom = atom super().__init__( atoms=(fluorine, atom), bonders=bonders, deleters=deleters, placers=bonders if placers is None else placers, )
[docs] def get_fluorine(self): """ Get the ``[fluorine]`` atom. Returns ------- :class:`.F` The ``[fluorine]`` atom. """ return self._fluorine
[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._fluorine = self._fluorine clone._atom = self._atom return clone
[docs] def with_atoms(self, atom_map): clone = super().with_atoms(atom_map) clone._fluorine = atom_map.get( self._fluorine.get_id(), self._fluorine, ) clone._atom = atom_map.get( self._atom.get_id(), self._atom, ) return clone
def __repr__(self): return ( f"{self.__class__.__name__}(" f"{self._fluorine}, {self._atom}, " f"bonders={self._bonders}, deleters={self._deleters})" )