Expose objcryst's anisotropic Pseudo-Voigt reflection profile - #112
Merged
Conversation
Contributor
Author
|
The test is failing because objcryst's constructor for I proposed a fix in vincefn/objcryst#93. |
Collaborator
Yes - have you finished the |
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
pyobjcryst currently uses/exposes only objcryst's isotropic Pseudo-Voigt profile.
objcryst already has an anisotropic PV, which I want not necessarily for being anisotropic, but its finer control of Lorentz vs Gaussian peak shape parameters.
To expose it, we add explicit constructors for the different profiles, and add method
PowderPatternDiffraction.SetProfileto assign them (by copy).There already exists
pdiff.SetReflectionProfileParwhich is advertised to be used likebut it actually ignores the profile type parameter and is hard-coded to create an isotropic PV profile. This PR doesn't change that, to avoid breaking existing code.