Cartesian coordinates

Cartesian

The Cartesian class which is used to represent a molecule in cartesian coordinates.

Cartesian(frame[, metadata, _metadata])

The main class for dealing with cartesian Coordinates.

A collection of functions operating on instances of Cartesian.

`interpolate`(start, end, N[, coord])	Interpolate between start and end structure.
`isclose`(a, b[, align, rtol, atol])	Compare two molecules for numerical equality.
`allclose`(a, b[, align, rtol, atol])	Compare two molecules for numerical equality.
`concat`(cartesians[, ignore_index, keys])	Join list of cartesians into one molecule.
`to_multiple_xyz`()	Write a list of Cartesians into an xyz file.
`read_multiple_xyz`(inputfile[, start_index])	Read a multiple-xyz file.
`write_molden`(args, *kwargs)	Deprecated, use `to_molden()`
`to_molden`()	Write a list of Cartesians into a molden file.
`read_molden`(inputfile[, start_index])	Read a molden file.
`view`(molecule[, viewer, list_viewer_file, ...])	View your molecule or list of molecules.
`apply_grad_zmat_tensor`(grad_C, ...)	Apply the gradient for transformation to Zmatrix space onto cart_dist.
`get_rotation_matrix`(axis, angle)	Returns the rotation matrix.
`get_kabsch_rotation`(Q, P[, weights])	Calculate the optimal rotation from `P` unto `Q`.
`orthonormalize_righthanded`(basis)	Orthonormalizes righthandedly a given 3D basis.

PointGroupOperations(sch_symbol, operations)

Defines a point group as sequence of symmetry operations.

Manipulate cartesian coordinates while preserving the point group.