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mattwthompson / scattering

Functions for analyzing molecular simulations according to scattering experiments
MIT License
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Support for Neutron Diffraction Structure Factors #32

Open colinebunner opened 3 years ago

colinebunner commented 3 years ago

Hi guys, this PR is definitely not merge ready, but this is how I went about extending the repository for neutron scattering structure factors. I'm not so sure about purely MD papers, but for current experimental/EPSR papers, the most common definition of the total structure factor is what I've implemented. I haven't extensively tested my implementation, but for work I spent a while comparing forcefields to structure factor data and always got good agreement using this definition in a separate program. Maybe someone with a water trajectory or another system they have neutron diffraction data for can give this branch a try and tell me if it's working for them.

Please give me any suggestions for code cleanup or organization. I'm only opening this pull request now because I need this definition for Ramanish's paper, but in the future it would be nice to have this package support a little more functionality.

rmatsum836 commented 3 years ago

This PR hasn't gotten any love yet but I'll try to see if I can get neutron data for water to compare to.