planar_ref_tolerance: float
EmbeddingData: PrincipleAxisData
EckartData: EckartData

@classmethod
get_prop_mass_weighted_coords(cls, coords, masses): 

Gets the mass-weighted coordinates for the system

• coords: CoordinateSet

• masses: Any

• :returns: _

@classmethod
get_prop_center_of_mass(cls, coords, masses): 

Gets the center of mass for the coordinates

• coords: CoordinateSet

• masses: Any

• :returns: _

@classmethod
get_prop_inertia_tensors(cls, coords, masses): 

Computes the moment of intertia tensors for the walkers with coordinates coords (assumes all have the same masses)

• coords: CoordinateSet

• masses: np.ndarray

• :returns: _

@classmethod
get_prop_inertial_frame_derivatives(cls, crds, mass, sel=None): 

@classmethod
get_prop_moments_of_inertia(cls, coords, masses): 

Computes the moment of inertia tensor for the walkers with coordinates coords (assumes all have the same masses)

• coords: CoordinateSet

• masses: np.ndarray

• :returns: _

@classmethod
get_prop_principle_axis_rotation(cls, coords, masses, sel=None, inverse=False, shift_sel=True): 

Generates the principle axis transformation for a set of coordinates and positions

• coords: CoordinateSet

• masses: np.ndarray

• :returns: MolecularTransformation | List[MolecularTransformation]

@classmethod
get_principle_axis_embedded_coords(cls, coords, masses, sel=None): 

Returns coordinate embedded in the principle axis frame

• coords: Any

• masses: Any

• :returns: _

@classmethod
get_prop_principle_axis_data(cls, coords, masses): 

Generates the principle axis transformation for a set of coordinates and positions

• coords: CoordinateSet

• masses: np.ndarray

• :returns: MolecularTransformation | List[MolecularTransformation]

@classmethod
get_prop_translation_rotation_eigenvectors(cls, coords, masses): 

Returns the eigenvectors corresponding to translations and rotations in the system

• coords: Any

• masses: Any

• :returns: _

@classmethod
get_eckart_rotations(cls, masses, ref, coords, sel=None, in_paf=False, planar_ref_tolerance=None, proper_rotation=False): 

Generates the Eckart rotation that will align ref and coords, assuming initially that ref and coords are in the principle axis frame

• masses: Any

• ref: Any

• coords: np.ndarray

• :returns: _

@classmethod
get_eckart_embedding_data(cls, masses, ref, coords, sel=None, in_paf=False, planar_ref_tolerance=None, proper_rotation=False): 

Embeds a set of coordinates in the reference frame

• masses: np.ndarray

• ref: CoordinateSet

• coords: CoordinateSet

• :returns: _

@classmethod
get_prop_eckart_transformation(cls, masses, ref, coords, sel=None, inverse=False, reset_com=False, planar_ref_tolerance=None, proper_rotation=False): 

Computes Eckart transformations for a set of coordinates

• masses: np.ndarray

• ref: CoordinateSet

• coords: CoordinateSet

• :returns: MolecularTransformation | List[MolecularTransformation]

@classmethod
get_eckart_embedded_coords(cls, masses, ref, coords, reset_com=False, in_paf=False, sel=None, planar_ref_tolerance=None, proper_rotation=False): 

Embeds a set of coordinates in the reference frame

• masses: np.ndarray

• ref: CoordinateSet

• coords: CoordinateSet

• :returns: _

@classmethod
get_prop_g_matrix(cls, masses, coords, internal_coords): 

Gets the molecular g-matrix

• masses: np.ndarray

• coords: CoordinateSet

• internal_coords: CoordinateSet

• :returns: _

@classmethod
get_prop_coriolis_constants(cls, carts, modes, masses):