AngPoly3D

AngPoly3D is a Python package to calculate the angle between a reference orientation and a polyhedron orientation considering the polyhedron's point group symmetry.

The calculated angle is the minimum of all angles after applying all the equivalent orientations on the orientation of a polyhedron according to the formula prescribed in the paper by Sharon C. Glotzer et al.

Orientation of a polyhedron must be provided in quaternion format.

Contributor

• Sumitava Kundu, IACS, Kolkata.

Installation

Prerequisites

1. python3 or higher
2. python3-numpy
3. rowan

Using PyPI

Use the package manager pip to install AngPoly3D.

pip install AngPoly3D

Using source code

git clone https://github.com/sumitavakundu007/AngPoly3D.git
tar -xvf AngPoly3D-X.X.X
cd AngPoly3D-X.X.X
python3 setup.py install --user

Usage

from AngPoly3D import ang_poly3d_func
angles = ang_poly3d_func()
print(angles)

It will ask for few inputs to calculate the angles. You must provide the orientations, equivalent orientations and reference orientation in JSON format as following.

sample_orientations.json

{
    "orientations": [[0, 1, 0, 0], [0, 0, 1, 0], [0, 0, 0, 1]]
}

sample_equivalent_orientations.json

{
    "equiv_orientations": [[1, 0, 0, 0]]
}

sample_reference_orientation.json

{
    "ref_orientation": [1, 0, 0, 0]
}

Contributing

Pull requests are welcome. For major changes, please open an issue first to discuss what you would like to change.

Please make sure to update tests as appropriate.

License

[MIT](https://choosealicense.com/licenses/mit/