Rewriting Libraries (structure and diffraction)

[pc494]

(again, things from pyxem/pyxem#654)

Both are currently strange, my feeling is that structure would be best as:

{'phase_a':{'structure':@,'orientations':orientation_list}}

and diffraction (maybe renamed to orientation_diffraction) as

{'phase_a':{(alpha,beta,gamma):{'simulation':@,'intensities':@,'coords':@}}

[hakonanes]

I guess these are quick thoughts you will elaborate on later... I'm confused why dictionaries are better than classes?

[pc494]

you guess correctly, it's the ordering of the nesting. Currently diffraction library is

{'phase':{'orientations':listoftuples,'simuluations':listofsimulations}}

which sort of makes sense if you think you can vectorize over them, but given that we can't at the moment I felt like the form described helps to write easier to read code.

[hakonanes]

The setup and handling of spot pattern simulations was changed in #205, so I assume this can be closed. Please re-open if I'm wrong.