Metadata-Version: 2.3
Name: SusMat-Crystallinity-Calculator
Version: 2.0.5
Summary: A collection of python scripts for determining the crystallinity of cellulosic samples
Author: Samuel Eyley
Author-email: Samuel Eyley <susmat-crystallinity.cyc4x@simplelogin.com>
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Dist: python-irodsclient>=2.0.0
Requires-Dist: numpy
Requires-Dist: matplotlib
Requires-Dist: scipy
Requires-Dist: fonttools>=4.60.2
Requires-Dist: pillow>=12.1.1
Requires-Python: >=3.12
Project-URL: Homepage, https://github.com/Sustainable-Materials-Lab/SusMat-Crystallinity-Calculator
Project-URL: Issues, https://github.com/Sustainable-Materials-Lab/SusMat-Crystallinity-Calculator/issues
Description-Content-Type: text/markdown

# 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:
```powershell
sm-cryst --svg filename.txt
```

To plot the output from a folder full of files using powershell:

```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:

```powershell
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
