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. |