rotamer.GetRotamer function missing

Case number:699969-997985
Opened by:Tony Origami
Opened on:Friday, June 13, 2014 - 18:28
Last modified:Saturday, June 14, 2014 - 06:06

We have rotamer.GetCount and rotamer.SetRotamer but we don't have rotamer.GetRotamer giving current rotamer position. Perhaps it could be considered next time a LUA function revision is done.

(Fri, 06/13/2014 - 18:28  |  3 comments)

Joined: 12/27/2010
Groups: None

I note it has been requested before:

brow42's picture
User offline. Last seen 2 weeks 9 hours ago. Offline
Joined: 09/19/2011
Groups: None

Lua rotamers are a handful from an infinite number of positions. After a wiggle, the sidechain is in one of the infinite positions, not one of the handful. Plus, that handful changes after every wiggle. There's no meaningful result for GetRotamer to return except every angle of the actual shape of the sidechain in full detail.

Joined: 12/27/2010
Groups: None
Status: Open » Closed

Thanks Brow42. I think you are right - I have experimented by writing my own GetRotamer function and it returns only an approximation to the actual rotamer position and setting the rotamer with SetRotamer to that position results in score loss. I suppose it wouldn't be useful.


Developed by: UW Center for Game Science, UW Institute for Protein Design, Northeastern University, Vanderbilt University Meiler Lab, UC Davis
Supported by: DARPA, NSF, NIH, HHMI, Amazon, Microsoft, Adobe, Boehringer Ingelheim, RosettaCommons