Hi Matthew,
I am glad to hear my answer helped. Yes, Giacovazzo is a good read.
The detail on the order of a rotoinversion is correct, I had forgotten that.
Fd-3c should have five + two generators: (as used in the International
Tables)
(the identity operation )
a two-fold (screw-)axis
Thanks for that Reinhard.
The order of the -3 operation being 6 was the key to fix all (most) of my
problems. I'll probably implement the augmented matrix methodology in my
code, as it looks like it simplifies keeping track of the translation
vector.
I've also just reserved my library's copy of
Hi Matthew,
Your initial description of the symmetry operations and their
multiplication is just fine.
Your error is at the assumption that the triple application of a 3bar
rotation is the unit matrix.
The 3bar operation ( you call it 3Q) is the combination of the 3-fold
rotation with a
Hi all
For various reasons, I'm writing some code to generate the general
positions of the space groups. I'm trying to follow the implementation of
Shmueli in their 1984 paper and ITB chapter[1]
My generated positions are fine for all except about 10 settings, and I
think that I might have an
