SusMat crystallinity calculator
Description
This python script can be used to plot the fitted WAXS data output from TOPAS academic and determine the cellulose (or other polymer) crystallinity using the Ruland method.
Installation
pip install SusMat-Crystallinity-Calculator
Usage
This requires a .txt file saved from TOPAS (academic) as input.
Local usage
To plot the output from one fitting:
sm-cryst --svg filename.txt
To plot the output from a folder full of files using powershell:
Get-ChildItem -Filter *.txt | ForEach-Object -Process {sm-cryst --svg $_.BaseName}
Remote usage (iRODS/ManGO)
Calculate the crystallinity for a collection (folder) containing many .txt files in iRODS. Ensure that the txt files and dat files have the same name in order to copy metadata onto the resulting image files. Enter the full path to the collection in iRODS:
irods-cryst --svg <path_to_collection>
Support
Contact Samuel Eyley.
Roadmap
No planned feature upgrades, reported bugs will be fixed.
Contributing
Contributions are welcome, contact Samuel Eyley
Authors and acknowledgment
Authored by Samuel Eyley
AI Assistance: Code refactoring and architecture improvements contributed by GitHub Copilot (October 2025)
License
MIT License
1 maintainer
Metadata
1 maintainer
Release files for SusMat-Crystallinity-Calculator 2.0.6
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | |
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| susmat_crystallinity_calculator-2.0.6.tar.gz | 13.0 kB | With provenance | Details |
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|---|---|---|---|---|
| susmat_crystallinity_calculator-2.0.6-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 30.3 kB
Release files / susmat_crystallinity_calculator-2.0.6.tar.gz
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