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

"""
Bromo Factory
=============

"""

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


[docs]class BromoFactory(FunctionalGroupFactory): """ Creates :class:`.Bromo` instances. Creates functional groups from substructures, which match the ``[*][Br]`` functional group string. Examples -------- *Creating Functional Groups with the Factory* You want to create a building block which has :class:`.Bromo` functional groups. You want the atom bonded to the bromine to be the *bonder* atom, and the bromine atom to be the *deleter* atom. .. testcode:: creating-functional-groups-with-the-factory import stk building_block = stk.BuildingBlock( smiles='BrCCCBr', functional_groups=(stk.BromoFactory(), ), ) .. testcode:: creating-functional-groups-with-the-factory :hide: assert all( isinstance(functional_group, stk.Bromo) for functional_group in building_block.get_functional_groups() ) assert building_block.get_num_functional_groups() == 2 See Also -------- :class:`.GenericFunctionalGroup` Defines *bonders* and *deleters*. """
[docs] def __init__(self, bonders=(0, ), deleters=(1, ), placers=None): """ Initialize a :class:`.BromoFactory` 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('[*][Br]', molecule): atoms = tuple(molecule.get_atoms(atom_ids)) yield Bromo( bromine=atoms[1], atom=atoms[0], 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), )