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quantized.molecule Module

Classes

---

Molecule

Molecule(atoms: List[quantized.atom.Atom])

Fields

atoms (Atom)

Methods

com_as_origin

Molecule.com_as_origin(self) -> Molecule

flipped_x

Molecule.flipped_x(self) -> Molecule

map

Molecule.map(self, f: Callable) -> Molecule

rotated

Molecule.rotated(self, r: <built-in function array>) -> Molecule

rotated_about_x

Molecule.rotated_about_x(self, angle: float) -> Molecule

rotated_about_y

Molecule.rotated_about_y(self, angle: float) -> Molecule

rotated_about_z

Molecule.rotated_about_z(self, angle: float) -> Molecule

scaled

Molecule.scaled(self, factor: float) -> Molecule

sorted

Molecule.sorted(self, atomic_key: Callable) -> Molecule

translated

Molecule.translated(
    self,
    x: float = 0.0,
    y: float = 0.0,
    z: float = 0.0
) -> Molecule

with_atom_aligned_to

Molecule.with_atom_aligned_to(
    self,
    atom: quantized.atom.Atom,
    x: float,
    y: float,
    z: float
) -> Molecule

Properties

R

Calculate the distances for each atom-atom pair.

center_of_mass

Determine the center of mass of the molecule.

coords

mass

Static Methods

from_xyz

Molecule.from_xyz(xyz: str) -> Molecule

Create a molecule from an xyz-file formatted string