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

"""
Terminal Alkyne Factory
=======================

"""
from ..functional_groups import Alkyne
from .functional_group_factory import FunctionalGroupFactory
from .utilities import _get_atom_ids


[docs]class TerminalAlkyneFactory(FunctionalGroupFactory): """ Creates :class:`.Alkyne` instances. Creates functional groups from substructures, which match the ``[*][C]#[C][H]`` functional group string. Examples -------- *Creating Functional Groups with the Factory* You want to create a building block which has :class:`.Alkyne` functional groups, but only if they are terminal. You want the non-terminal carbon atom in those functional groups to be the *bonder* atom, and the terminal CH group to be the *deleter* atoms. .. testcode:: creating-functional-groups-with-the-factory import stk building_block = stk.BuildingBlock( smiles='C#CCCCCC#C', functional_groups=(stk.TerminalAlkyneFactory(), ), ) .. testcode:: creating-functional-groups-with-the-factory :hide: assert all( isinstance(functional_group, stk.Alkyne) for functional_group in building_block.get_functional_groups() ) assert building_block.get_num_functional_groups() == 2 *Changing the Bonder and Deleter Atoms* You want to create a building block which has :class:`.Alkyne` functional groups. You want the carbon atoms to be the *bonder* atoms and you don't want any *deleter* atoms. .. testcode:: changing-the-bonder-and-deleter-atoms import stk terminal_alkyne_factory = stk.TerminalAlkyneFactory( # The indices of the carbon atoms in the functional # group string (see docstring) are 1 and 2. bonders=(1, 2), deleters=(), ) building_block = stk.BuildingBlock( smiles='C#CCCCCC#C', functional_groups=(terminal_alkyne_factory, ), ) .. testcode:: changing-the-bonder-and-deleter-atoms :hide: fg1, fg2 = building_block.get_functional_groups() assert fg1.get_num_bonders() == 2 assert sum(1 for _ in fg1.get_deleters()) == 0 assert fg2.get_num_bonders() == 2 assert sum(1 for _ in fg2.get_deleters()) == 0 assert all( isinstance(atom, stk.C) for functional_group in building_block.get_functional_groups() for atom in functional_group.get_bonders() ) See Also -------- :class:`.GenericFunctionalGroup` Defines *bonders* and *deleters*. """
[docs] def __init__(self, bonders=(1, ), deleters=(2, 3), placers=None): """ Initialize a :class:`.TerminalAlkyneFactory` 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('[*][C]#[C][H]', molecule): atoms = tuple(molecule.get_atoms(atom_ids)) yield Alkyne( atom1=atoms[0], carbon1=atoms[1], carbon2=atoms[2], atom2=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), )