Source code for stk.molecular.functional_groups.factories.difluoro_factory

"""
Difluoro Factory
================

"""

from ..functional_groups import Difluoro
from .functional_group_factory import FunctionalGroupFactory
from .utilities import _get_atom_ids


[docs]class DifluoroFactory(FunctionalGroupFactory): """ Creates :class:`.Difluoro` instances. Creates functional groups from substructures, which match the ``[F][#6]~[#6][F]`` functional group string. Examples -------- *Creating Functional Groups with the Factory* You want to create a building block which has :class:`.Difluoro` functional groups. You want the non-fluorine atoms in those functional groups to be the *bonder* atoms, and the fluorine atoms to be the *deleter* atoms. .. testcode:: creating-functional-groups-with-the-factory import stk building_block = stk.BuildingBlock( smiles='FCC(F)CCC', functional_groups=(stk.DifluoroFactory(), ), ) .. testcode:: creating-functional-groups-with-the-factory :hide: assert all( isinstance(functional_group, stk.Difluoro) for functional_group in building_block.get_functional_groups() ) assert building_block.get_num_functional_groups() == 1 *Changing the Bonder and Deleter Atoms* You want to create a building block which has :class:`.Difluoro` functional groups, You want only one of non-fluorine atoms to be a *bonder* atom and its neighboring fluorine atom to be a *deleter* atom. .. testcode:: changing-the-bonder-and-deleter-atoms import stk difluoro_factory = stk.DifluoroFactory( # The index of one of the non-fluorine atoms in the # functional group string (see docstring) is 1. bonders=(1, ), # The neighboring fluorine atom has an index of 0. deleters=(0, ), ) building_block = stk.BuildingBlock( smiles='FCC(F)CCC', functional_groups=(difluoro_factory, ), ) .. testcode:: changing-the-bonder-and-deleter-atoms :hide: fg, = building_block.get_functional_groups() assert fg.get_num_bonders() == 1 assert sum(1 for _ in fg.get_deleters()) == 1 assert all( isinstance(atom, stk.C) for functional_group in building_block.get_functional_groups() for atom in functional_group.get_bonders() ) assert all( isinstance(atom, stk.F) for functional_group in building_block.get_functional_groups() for atom in functional_group.get_deleters() ) See Also -------- :class:`.GenericFunctionalGroup` Defines *bonders* and *deleters*. """
[docs] def __init__(self, bonders=(1, 2), deleters=(0, 3), placers=None): """ Initialize a :class:`.DifluoroFactory` instance. Parameters ---------- bonders : :class:`tuple` of :class:`int` The indices of atoms in the functional group string, which are *bonder* atoms. deleters : :class:`tuple` of :class:`int` The indices of atoms in the functional group string, which are *deleter* atoms. placers : :class:`tuple` of :class:`int`, optional The indices of atoms in the functional group string, which are *placer* atoms. If ``None``, `bonders` will be used. """ self._bonders = bonders self._deleters = deleters self._placers = bonders if placers is None else placers
[docs] def get_functional_groups(self, molecule): for atom_ids in _get_atom_ids("[F][#6]~[#6][F]", molecule): atoms = tuple(molecule.get_atoms(atom_ids)) yield Difluoro( atom1=atoms[1], fluorine1=atoms[0], atom2=atoms[2], fluorine2=atoms[3], bonders=tuple(atoms[i] for i in self._bonders), deleters=tuple(atoms[i] for i in self._deleters), placers=tuple(atoms[i] for i in self._placers), )