"""
Construction Result
===================
"""
[docs]
class ConstructionResult:
"""
The result of :meth:`.TopologyGraph.construct`.
"""
__slots__ = [
"_atoms",
"_bonds",
"_atom_infos",
"_bond_infos",
"_position_matrix",
"_num_building_blocks",
]
def __init__(self, construction_state):
"""
Initialize a :class:`.ConstructionResult`.
Parameters
----------
construction_state : :class:`.ConstructionState`
The state from which the result is initialized.
"""
self._position_matrix = construction_state.get_position_matrix()
self._position_matrix.setflags(write=False)
self._atoms = tuple(construction_state.get_atoms())
self._bonds = tuple(construction_state.get_bonds())
self._atom_infos = tuple(construction_state.get_atom_infos())
self._bond_infos = tuple(construction_state.get_bond_infos())
self._num_building_blocks = {
building_block: construction_state.get_num_building_block(
building_block=building_block,
)
for building_block in construction_state.get_building_blocks()
}
[docs]
def get_position_matrix(self):
"""
Get the position matrix of the constructed molecule.
Returns
-------
:class:`numpy.ndarray`
The position matrix of the constructed molecule.
"""
return self._position_matrix
[docs]
def get_atoms(self):
"""
Get the atoms of the constructed molecule.
Returns
-------
:class:`tuple` of :class:`.Atom`
The atoms of the constructed molecule.
"""
return self._atoms
[docs]
def get_bonds(self):
"""
Get the bonds of the constructed molecule.
Returns
-------
:class:`tuple` of :class:`.Bond`
The bonds of the constructed molecule.
"""
return self._bonds
[docs]
def get_atom_infos(self):
"""
Get the atom infos of the constructed molecule.
Returns
-------
:class:`tuple` of :class:`.AtomInfo`
The atom infos of the constructed molecule.
"""
return self._atom_infos
[docs]
def get_bond_infos(self):
"""
Get the bond infos of the constructed molecule.
Returns
-------
:class:`tuple` of :class:`.BondInfo`
The bond infos of the constructed molecule.
"""
return self._bond_infos
[docs]
def get_num_building_block(self, building_block):
"""
Get the number of times `building_block` is present.
Parameters
----------
building_block : :class:`.BuildingBlock`
The building block whose frequency in the constructed
molecule is desired.
Returns
-------
:class:`int`
The number of times `building_block` was used in the
construction of the constructed molecule.
"""
return self._num_building_blocks[building_block]
[docs]
def get_building_blocks(self):
"""
Yield the building blocks.
Building blocks are yielded in an order based on their
position in the constructed molecule. For two topologically
equivalent constructed molecules, but with different building
blocks, equivalently positioned building blocks will be
yielded at the same time.
Yields
------
:class:`.BuildingBlock`
A building block of the topology graph.
"""
yield from self._num_building_blocks