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.