[phenixbb] project defaults ncs.params not read or overridden/overwritten by GUI?

[Nathaniel Echols]

On Mar 25, 2010, at 3:58 AM, hari jayaram wrote:
> Hi I am quite sure I am doing something wrong , but the refinement seems to always re-determine the NCS definitions despite it being set in the ncs.params file in the project defaults directory.
> 
> Here is what I did:
> 
> 	• I set the NCS groups definition in the GUI to go from residues 35:445 , 
> 	• I check that using the view pick . Everything looks fine 
> 	• I click the Green update and exit button
> 	• I look at the ncs.params file in the project defaults directory and it indeed reflects the changes . 
> 	• I start the refinement from the GUI and the ncs section seems to have been reset to 26:450 .  I even tried adding the ncs.params file to the Input files section, but to no avail. The ncs seems to always get re-determined and I end up getting an excessive distance stoppage of refinement. I even made sure I dont have the Find NCS restraints automatically button checked.

Not sure what's happening, but it looks like a bug - I'll try running something when I get into lab.  Could you please send me (not the list) the .eff file written out by the GUI?  (e.g. PROJECT/phenix/project_data/refine_1.eff, or something similar.)  Also, a simple test: set up the refinement, then click the Save button, and send me the file that it writes.

A possible fix: close the phenix.refine GUI, open a new window, add ncs.params to the input files (and make sure the find automatically option is unchecked).  Does this keep the groups you've set?

--------------------
Nathaniel Echols
Lawrence Berkeley Lab
510-486-5136
NEchols at lbl.gov