pemsley / coot

Software for macromolecular model-building
http://www2.mrc-lmb.cam.ac.uk/personal/pemsley/coot/
GNU General Public License v3.0
120 stars 46 forks source link

NCS with multi-chain master? #128

Open olibclarke opened 5 months ago

olibclarke commented 5 months ago

Hi Paul,

It would be useful to be able to set the NCS master to a multi-chain selection, to deal with cases where the asymmetric unit is comprised of multiple chains, or alternatively to be able to set multiple simultaneous NCS-master chains, which would amount to the same thing.

Cheers Oli

olibclarke commented 2 months ago

@pemsley - thinking about this a bit more - perhaps one way to deal with this would be to implement point group symmetry ghosts? So instead of just having symmetry ghosts for copies generated by expanding using space group symmetry, allow for ghosts generated by expanding using specified point group symmetry? This would make the Coot --> Servalcat --> Coot workflow a lot smoother for highly symmetry single particle cases I think.