mattwthompson / scattering

Functions for analyzing molecular simulations according to scattering experiments
MIT License
9 stars 9 forks source link

Refactor VHF #43

Open rmatsum836 opened 3 years ago

rmatsum836 commented 3 years ago

Currently the VHF functions are written to compute the vhf over chunks of size=chunk_length over trj.n_frames. The way this is done is by computing over frames 0:chunk_length, chunk_length*2:chunk_length*3, etc.

I think it would be beneficial to make the averaging more flexible by including a n_chunks argument. This way, averaging can be increased. An implementation is done in #42. However, this would need to be implemented in the main function to take advantage of parallelization.