Internal coordinates

Zmat

The Zmat class which is used to represent a molecule in non redundant, internal coordinates.

Zmat(frame[, metadata, _metadata])

The main class for dealing with internal Coordinates.

zmat_functions

A collection of functions operating on instances of Zmat.

Functions

apply_grad_cartesian_tensor(grad_X, zmat_dist)

Apply the gradient for transformation to cartesian space onto zmat_dist.

Contextmanagers

DummyManipulation(dummy_manipulation_allowed)	Contextmanager that controls the behaviour of safe_loc() and safe_iloc().
TestOperators(test_operators[, cls])	Switch the validity testing of zmatrices resulting from operators.
PureInternalMovement(pure_internal_mov[, cls])	Remove the translational and rotational degrees of freedom.