MolecularVibrations

 

__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): 

 

@property
basis(self): 

 

@property
molecule(self): 

 

@property
freqs(self): 

 

@property
coords(self): 
  • :returns: CoordinateSet

 

__len__(self): 

 

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): 

 

__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): 

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