Closed herbertludowieg closed 5 years ago
I like the method additions! we definitely benefit from functionality like this. It looks like line endings got botched through git so it shows the whole core/atom.py
as edited. Not sure if it's worth the hassle to fix but the main goal is to add the translate
and rotate
method to the atom
frame right? I am unfamiliar with the Rodrigues formula, but when I had to do this I used rotation matrices. Will do a proper review at some point
For some reason I had it in a dos format and I converted it into unix. I was thinking about using rotation matrices, but I felt like it'd be neat to be able to define an arbitrary vector to rotate around. This seemed to be the simpler solution and I labeled it wrong it's supposed to be Rodrigues' rotation formula since there's one for Legendre polynomials and what not. Yeah, I just wanted to add the translate and rotate methods. Something else I was thinking of possibly adding is a method to remove an atom. Claudiu asked me one time if you could actually remove Hydrogens and I ended up making a bit of a hack of an addition. It seemed interesting, but it would require changing the atom and atom_two table so I guess I'd have to be a bit careful with it.
Yeah
This PR closes #86 Additions:
Example Code: