Add feature for multiple lattice parameters/phases in polycrystal_from_odf #16
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This looks solid to me. :=)
Altough, we need to make the unit tests pass / add one for the case of multi phase, and update the examples.
xrd_simulator/templates.py
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| unit_cell (:obj:`list` of :obj:`float`): Crystal unit cell representation of the form | ||
| [a,b,c,alpha,beta,gamma], where alpha,beta and gamma are in units of degrees while | ||
| unit_cell (:obj:`list of lists` of :obj:`float`): Crystal unit cell representation of the form | ||
| [[a,b,c,alpha,beta,gamma],], where alpha,beta and gamma are in units of degrees while | ||
| a,b and c are in units of anstrom. |
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Can we add a sentence to each of these arguments which specify that "When unit_cell is an iterable with several instances of unit cell parameters, the polycrystal represents a multi-phase material."
| @@ -131,6 +132,8 @@ def polycrystal_from_odf( | |||
| strain_tensor(x) -> :obj:`numpy array` of shape ``(3,3)`` where input variable ``x`` is | |||
| a :obj:`numpy array` of shape ``(3,)`` representing a spatial coordinate in the | |||
| cylinder (x,y,z). | |||
| phase_fraction (:obj: `list` of :obj:`float`): Phase fraction represented as probability, summing up to 1. | |||
| Default None; will take even distribution of crystals. | |||
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| Returns: | |||
| (:obj:`xrd_simulator.polycrystal.Polycrystal`) | |||
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We also neeed to edit the example file. c.f docs/source/examples/example_polycrystal_from_odf.py
This example is included into the docs so it now needs to reflect the changes. I suggest to make it a simple 2-phase material example.
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I added a 2 phase example, albeit with trivial input values.
| # Sample is uniformly single phase | ||
| phases = [Phase(unit_cell, sgname, path_to_cif_file)] | ||
| element_phase_map = np.zeros((mesh.number_of_elements,)).astype(int) | ||
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This looks solid to me. :=)
Altough, we need to make the unit tests pass / add one for the case of multi phase.
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Great that you are contributing @vamatya ❤️ 🤟 🎉 Some things still need to be done before we can merge.
Cheers, |
2. Update code to handle both single and multi-phase inputs 3. Add unit test for 2 phase example 4. Add example for 2 phase material
Feature add for ingesting multiple lattice parameters, sgname and cif files, and corresponding phase fractions for
polycrystal_from_odffunction.