A tool to characterize the local structure of liquid water by geometric order parameters.
Installation:
$ pip install iorderor
$ git clone https://github.com/ipudu/order
$ cd order
$ python setup.py installRunning:
# calculate bar parmeter for center atom of O
$ order foo.xyz -t bar -c 'O' -f 100 -b 100Order is ready to calculate several geometric order parameters:
- Orientational Tetrahedral Order
- Translational Tetrahedral Order
- Local Structure Index (under working)
- Asphericity of the Voronoi Cell
- Water-Water Angular Distribution Function (under working)
The documentation of Order is available at http://order.readthedocs.io/.
Contributions to this library are always welcome and highly appreciated.
MIT - See the LICENSE for more information.