Class DebyeFitting

source code

object --+
         |
        DebyeFitting

Class to perform Debye fitting

This fits the isotropic ADPs (Uiso) of a specified atom in a material
according to the Debye model.

Attributes
x       --  Temperature values (default none).
y       --  ADP values of the atom at temperatures specfied by x
dy      --  Uncertainty in y (default None).
mass    --  The mass of the atom in atomic mass units (e.g., 12 for carbon)
_residual   --  The residual function to be optimized.
results --  The full results returned from the optimizer (using
            full_results = True). See the leastsq
            function from scipy.optimize for the format.
thetaD  --  The Debye temperature extracted from the ADPs by fitting the
            Debye model.
offset  --  The static offset in the ADPs extracted by fitting the Debye
            model.

Constructor of the fitting object

x       --  A numpy array of temperatures.
y       --  The thermal parameters over the calculation range.
mass    --  The mass of the atom in atomic mass units.
dy      --  The uncertainty in the thermal parameters over the
            calculation range. If this is None (default), then the
            uncertainties are set to unity.