ADR Suggestion The SampleModel object

[damskii9992]

General

Following the discussion of the Top-level API in https://github.com/orgs/easyscience/discussions/29, the SampleModel object is one of the 5 main objects in the API which the user will interact with.
The SampleModel object is responsible for defining the theoretical idealized sample to compare the data to.

Current Implementation

The SampleModel object has not currently been implemented

Proposed Implementation

The SampleModel object is the top-level model object containing both the Structure object, explaining the structure of the sample, and the Physics object, containing the parameters for the used physics model. It will additionally contain a number of utility methods.

The Structure metaclass

The Structure class will be a metaclass enforcing a minimum of functionality to different structure models. Initially EasyImaging will only contain 1 type of structure model inheriting from the Structure class, but it may get expanded in the future.

The CrystalStructure object

The initial structure class to be implemented, will be the CrystalStructure class.
The CrystalStructure class will inherit much of its API from the SampleModels of EasyDiffraction. It fully describes the crystal structure of the sample in terms of its atomic positions and lattice parameters.
It can contain any number of Phases objects (each which is a complete description of a crystal lattice) with their relative fractional weights as well as stress and strain.

The Physics object

The physics object holds the type of physics to incorporate into the idealized sample model and their parameters, such as

• Temperature and phonons
• Elastic Scattering
• Inelastic Scattering
• Absorption
• Extinction
• Texture
  The contents of the Physics object will depend on the functionality of the supported back-end calculators. For example, texture is not currently supported by NCrystal and will likely therefor not be supported at the time of writing.

Utility methods

The SampleModel object will additionally provide a number of utility methods for users usage:

• .load will load a previously saved SampleModel
• .save will save a custom SampleModel
• .plot will call the class method of the Analysis object to plot the theoretical spectrum with the SampleModel, according to https://github.com/orgs/easyscience/discussions/29
• .calculate will call the class method of the Analysis object to calculate the theoretical spectrum with the SampleModel, according to https://github.com/orgs/easyscience/discussions/29
• probably more

[henrikjacobsenfys]

I assume .calculate should calculate the theoretical spectrum and not plot it.

[damskii9992]

Yes, it is for getting out the theoretical values for other uses. Such as custom plots.