Add utilities to calculate Order Parameter #16
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- get pattern is a little confusing for how it would be used perhaps I should make it a private function. I plan to add an example of its use soon.
- use an example that is easy to know the answer to
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These added utilities look awesome! I left a couple suggestions which I think would be useful for future-proofing some of the utilities in the case other uses for these might arise.
Also, I'm not that familiar with the order parameter you're calculating, but is that also a utility that could be added, maybe to structure.py? Or would it be more applicable to just have an example notebook and other people can apply the same approach to their own systems?
- per suggestion of @chrisjonesBSU
chrisjonesBSU
approved these changes
Oct 19, 2021
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My goal is to calculate the order parameter shown in doi:10.3390/polym10121305.
I will reference Evan's code where possible.
The goal is to have a function which can calculate the clustering based on a distance cutoff and angle cutoff between the plane normal vectors of the chromophores.
Will use GRiTS to get the chromophores.
TODO