SusMat-Crystallinity-Calculator 2.0.5

A collection of python scripts for determining the crystallinity of cellulosic samples

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