Closed cryos closed 7 years ago
Can there be a requirement that if a unit cell (and thus fractional coordinates) are present, then the transformation matrix should be included (albeit optional)? This way, anyone that wants / needs the matrix can use it.
I'm thinking of the Avogadro workflows - we had a discussion that some scripts won't know what to do with 3d fractional coordinates.
Can there be a requirement that if a unit cell (and thus fractional coordinates) are present, then the transformation matrix should be included (albeit optional)? This way, anyone that wants / needs the matrix can use it.
That sounds good to me as an optional element. Do you want me to merge this, and you can make a pull request based on master? I think this is good enough as a first pass, and then we can iterate on it a little more.
Sounds fine to me.
Super early, I will iterate on this more