Source code for stk.molecular.functional_groups.functional_groups.alkyne



from __future__ import annotations

import typing

from ...atoms import Atom, C
from .generic_functional_group import GenericFunctionalGroup

[docs]class Alkyne(GenericFunctionalGroup): """ Represents an alkyne functional group. The structure of the functional group is given by the pseudo-SMILES ``[carbon1]([atom1])#[carbon2][atom2]``. """
[docs] def __init__( self, carbon1: C, atom1: Atom, carbon2: C, atom2: Atom, bonders: tuple[Atom, ...], deleters: tuple[Atom, ...], placers: typing.Optional[tuple[Atom, ...]] = None, ) -> None: """ Initialize a :class:`.Alkyne` instance. Parameters: carbon1: The ``[carbon1]`` atom. atom1: The ``[atom1]`` atom. carbon2: The ``[carbon2]`` atom. atom2: The ``[atom2]`` atom. bonders: The bonder atoms. deleters: The deleter atoms. placers: The placer atoms. If ``None`` the `bonders` will be used. """ self._carbon1 = carbon1 self._atom1 = atom1 self._carbon2 = carbon2 self._atom2 = atom2 atoms = (carbon1, atom1, carbon2, atom2) super().__init__( atoms=atoms, bonders=bonders, deleters=deleters, placers=bonders if placers is None else placers, )
[docs] def get_atom1(self) -> Atom: """ Get the ``[atom1]`` atom. Returns: The ``[atom1]`` atom. """ return self._atom1
[docs] def get_carbon1(self) -> C: """ Get the ``[carbon1]`` atom. Returns: The ``[carbon1]`` atom. """ return self._carbon1
[docs] def get_carbon2(self) -> C: """ Get the ``[carbon2]`` atom. Returns: The ``[carbon2]`` atom. """ return self._carbon2
[docs] def get_atom2(self) -> Atom: """ Get the ``[atom2]`` atom. Returns: The ``[atom2]`` atom. """ return self._atom2
[docs] def clone(self) -> Alkyne: clone = super()._clone() clone._carbon1 = self._carbon1 clone._atom1 = self._atom1 clone._carbon2 = self._carbon2 clone._atom2 = self._atom2 return clone
def _with_ids( self, id_map: dict[int, int], ) -> Alkyne: super()._with_ids(id_map) if (carbon1_id := self._carbon1.get_id()) in id_map: self._carbon1 = self._carbon1.with_id(id_map[carbon1_id]) if (atom1_id := self._atom1.get_id()) in id_map: self._atom1 = self._atom1.with_id(id_map[atom1_id]) if (carbon2_id := self._carbon2.get_id()) in id_map: self._carbon2 = self._carbon2.with_id(id_map[carbon2_id]) if (atom2_id := self._atom2.get_id()) in id_map: self._atom2 = self._atom2.with_id(id_map[atom2_id]) return self
[docs] def with_ids( self, id_map: dict[int, int], ) -> Alkyne: return self.clone()._with_ids(id_map)
def __repr__(self) -> str: return ( f"{self.__class__.__name__}(" f"{self._carbon1}, {self._atom1}, {self._carbon2}, " f"{self._atom2}, " f"bonders={self._bonders}, deleters={self._deleters})" )