rotamer. commands in Lua V2

Case number:845829-994597
Topic:Crash/Hang
Opened by:Bruno Kestemont
Status:Closed
Type:Question
Opened on:Wednesday, February 27, 2013 - 16:52
Last modified:Friday, March 8, 2013 - 14:42

Linked to http://fold.it/portal/node/994470

There is something wrong with

rotamer.GetCount()
rotamer.SetRotamer()

It does not work in all situations.

Here are the commands (in bold: the line of the error "out of range" or "a nil value")
...for i=segStart, segEnd do
......save.Quicksave(4)
......selection.DeselectAll()
......rotamers = rotamer.GetCount(i)
......if(rotamers > 1) then
.........for r=1, rotamers do
............save.Quickload(4)
............rotamer.SetRotamer(i,r)

Moreover, Acid Tweeker Lua2 translations perform worst than its Lua1 versions.
This might been linked to command structure.ShakeSidechainsSelected()

(Wed, 02/27/2013 - 16:52  |  5 comments)


Joined: 09/24/2012
Groups: Go Science

Precision: in the bugging recipe (Acid tweeker V2), there is a wiggle inside of the loop "r= 1 to rotamers"
Is it possible that this changed the number of rotamers? If yes, this would be the answer to my question, and there is no bug. The issue could then be closed.

brow42's picture
User offline. Last seen 1 year 37 weeks ago. Offline
Joined: 09/19/2011
Groups: None

Yes, wiggle could absolutely change the number of rotamers. The rotamer set is selected by probability, and the probabilities change with the environment.

Joined: 09/21/2011
Groups: Void Crushers

You could try to go from high number to 1 when setting rotamer, but that is not full proof (it can decrease by 2 or more). To be really sure you have to check again before setting a rotamer.

Joined: 09/24/2012
Groups: Go Science
Status: Open » Closed

Thanks. I think we can close this subject.

Joined: 09/24/2012
Groups: Go Science
Type: Bug » Question

and it was not a bug

Sitemap

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