Class Angles

source code

Instance Methods

[hide private]

__init__(self, relax)
Class containing the function for calculating XH bond angles.

source code

angles(self, run=None)
Function for calculating the angles between the XH bond vector and the diffusion tensor.

source code

Method Details

[hide private]

angles(self, run=None)

source code

Function for calculating the angles between the XH bond vector and the diffusion tensor.

Keyword Arguments
~~~~~~~~~~~~~~~~~

run:  The name of the run.


Description
~~~~~~~~~~~

If the diffusion tensor is isotropic for the run, then nothing will be done.

If the diffusion tensor is axially symmetric, then the angle alpha will be calculated for
each XH bond vector.

If the diffusion tensor is asymmetric, then the three angles will be calculated.