Cartesian coordinates

Cartesian

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

Cartesian([frame, atoms, coords, index, ...])

The main class for dealing with cartesian Coordinates.

A collection of functions operating on instances of Cartesian.

`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.
`write_molden`(args, *kwargs)	Deprecated, use `to_molden()`
`to_molden`(cartesian_list[, buf, sort_index, ...])	Write a list of Cartesians into a molden file.
`read_molden`(inputfile[, start_index, get_bonds])	Read a molden file.
`view`(molecule[, viewer, use_curr_dir])	View your molecule or list of molecules.
`dot`(A, B)	Matrix multiplication between A and B
`apply_grad_zmat_tensor`(grad_C, ...)	Apply the gradient for transformation to Zmatrix space onto cart_dist.

PointGroupOperations(sch_symbol, operations)

Defines a point group as sequence of symmetry operations.

Manipulate cartesian coordinates while preserving the point group.