search

zifn / CS289_Coltrims_ML

repo for the final project of berkeley CS289
0 stars 1 forks source link

Molecular frame rotation only works for D2O or Water. #23

Open sajantanand opened 3 years ago

sajantanand commented 3 years ago

Make the molecular frame conversion more general where we can define two columns (sets of px, py, pz momenta) used to define the frame.

zifn commented 3 years ago

This might be challenging. Depending on the symmetry of the molecule and the number of molecules detected, we might not be able to define a unique molecular frame. I think the best we could do is let the user choose which pairs of momenta they wanted, to choose to define the molecular axes.