[cctbxbb] float error

[Petrus H Zwart]

I am sorry, 
This is a typo in the manual. The proper keyword to specify the twin fraction should be
symmetry.twinning_parameters.fraction=0.41
There should be a warning printed to the screen, and previoulsy, xtriage would bail out ...
Greetings

Peter


mmtbx.xtriage data.mtz n_residues=1341 log=detwin.log 
> hklout=data_detwin.mtz symmetry.action=detwin 
> symmetry.twinning_parameters.twin_law=-h-k,k,-l 
> twinning.twinning_parameters.fraction=0.41 
> I get this message: 





----- Original Message ----- 
From: Alexander.Schiffer at sanofi-aventis.com 
Date: Tuesday, February 27, 2007 2:35 am 
Subject: [cctbxbb] float error 
To: cctbxbb at phenix-online.org 

> Dear all, 
> 
> I am trying to detwin a dataset using mmtbx.xtriage but when I run 
> the program with the following command: 
> 
> mmtbx.xtriage data.mtz n_residues=1341 log=detwin.log 
> hklout=data_detwin.mtz symmetry.action=detwin 
> symmetry.twinning_parameters.twin_law=-h-k,k,-l 
> twinning.twinning_parameters.fraction=0.41 
> I get this message: 
> 
> Attempting to detwin data 
> ------------------------- 
> Detwinning data with: 
>  - twin law:      -h-k,k,-l 
> 
> BE WARNED! DETWINNING OF DATA DOES NOT SOLVE YOUR TWINNING PROBLEM! 
> PREFERABLY, REFINEMENT SHOULD BE CARRIED OUT AGAINST ORIGINAL DATA 
> ONLY USING A TWIN SPECIFIC TARGET FUNCTION! 
> 
> Traceback (most recent call last): 
>  File 
> "/soft/ccp4/cctbx/cctbx_sources/mmtbx/mmtbx/command_line/xtriage.py", line 5, in <module> 
>    xtriage.run(command_name="mmtbx.xtriage", args=sys.argv[1:]) 
>  File 
> "/soft/ccp4/cctbx/cctbx_sources/mmtbx/mmtbx/scaling/xtriage.py", line 691, in run 
>    out=log) 
>  File 
> "/soft/ccp4/cctbx/cctbx_sources/mmtbx/mmtbx/scaling/massage_twin_detwin_data.py", line 330, in __init__ 
>    self.final_array = 
> detwinner.detwin_it(alpha=self.params.symmetry.twinning_parameters.fraction)  File "/soft/ccp4/cctbx/cctbx_sources/mmtbx/mmtbx/scaling/massage_twin_detwin_data.py", line 197, in detwin_it 
>    print >> self.out, "Detwinning the data with fraction 
> %3.2f"%(alpha)TypeError: float argument required 
> 
> Any idea? 
> 
> Best regards, 
> 
> Alexander 
> 
> Build tag: 2007_01_24_2154 Red Hat WS 3 
> 
> Mit freundlichen Grüßen / Best regards / Cordialement 
> 
> Dr. Alexander Schiffer 
> 
> Sanofi-Aventis Deutschland GmbH 
> S&MA Chemical Sciences Germany 
> Structural Biology 
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> 
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