__init__(self, molecule, basis, freqs=None, init=None): 

Sets up a vibration for a Molecule object over the CoordinateSystem basis

• molecule: AbstractMolecule

• init: None | CoordinateSet

• basis: MolecularNormalModes

change_mol(self, mol): 

LLM Docstring

Rebind this set of vibrations to a different molecule, re-expressing the basis for the new molecule while keeping the same frequencies and reference coordinates.

• mol: AbstractMolecule

  the new molecule to associate with the vibrations

• :returns: MolecularVibrations

  a new MolecularVibrations built from mol, with basis changed via basis.change_mol(mol) and the same freqs/init as self

@property
basis(self): 

LLM Docstring

Property getter/setter for the underlying vibrational basis (a MolecularNormalModes object) used to describe the vibrations.

• basis: MolecularNormalModes

  (setter only) the new basis to store

• :returns: MolecularNormalModes

  (getter) the stored basis

@property
molecule(self): 

LLM Docstring

Property getter/setter for the molecule associated with these vibrations. Setting it also propagates the new molecule to self.basis.molecule.

• mol: AbstractMolecule

  (setter only) the new molecule to associate

• :returns: AbstractMolecule

  (getter) the stored molecule

@property
freqs(self): 

LLM Docstring

Frequencies associated with the vibrations. Returns the explicitly stored frequencies if present; otherwise falls back to self.basis.freqs when the basis defines that attribute.

• :returns: np.ndarray | None

  the vibrational frequencies, or None if neither self nor self.basis has them

@property
coords(self): 

• :returns: CoordinateSet

__len__(self): 

LLM Docstring

Number of vibrational modes, taken from the number of columns of the basis’s mode matrix.

• :returns: int

  the number of vibrational modes

displace(self, displacements=None, amt=0.1, n=1, which=0): 

Displaces along the vibrational mode specified by which

• displacements: Any

• amt: Any

• n: Any

• which: Any

• :returns: _

visualize(self, step_size=5, steps=(2, 2), which=0, anim_opts=None, mode='fast', **plot_args): 

• step_size: Any

• steps: Any

• which: Any

• anim_opts: Any

• mode: Any

• plot_args: Any

• :returns: _

to_widget(self): 

LLM Docstring

Build (and cache) an interactive Jupyter widget for browsing through the vibrational modes: a menu to select which mode (which), paired with a live display that calls self.visualize for the selected mode.

• :returns: JHTML.Div | None

  the constructed JHTML.Div widget, or None if a widget was already built and cached in self._widg

__getitem__(self, item): 

Takes a slice of the modes

• item: Any

• :returns: _

embed(self, frame): 

• frame: MolecularTransformation

• :returns: _

rescale(self, scaling): 

Multiplies each mode by some scaling factor

• phases: Any

• :returns: _

rotate(self, scaling): 

Multiplies each mode by some scaling factor

• phases: Any

• :returns: _

__repr__(self): 

LLM Docstring

Debug string representation showing the class name, basis, and molecule.

• :returns: str

  string of the form ClassName(basis, molecule)