rotamer.GetRotamer function missing

Started by Tony Origami

Tony Origami Lv 1

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.

brow42 Lv 1

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.

Tony Origami Lv 1

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.