Class Angles

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Instance Methods

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

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

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Method Details

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angles(self, run=None)

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

Keyword Arguments
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run:  The name of the run.


Description
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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 fully anisotropic, then the three angles will be calculated.