![](https://secure.gravatar.com/avatar/567688043be2f3718dbb97e337493d6f.jpg?s=120&d=mm&r=g)
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 Industriepark Hoechst Bldg. G877, Room 029 D-65926 Frankfurt am Main t: +49 69 305 24896 f: +49 69 305 80169 w: www.sanofi-aventis.de ************************************************************************************************************************************************************** Sanofi-Aventis Deutschland GmbH · Sitz der Gesellschaft: Frankfurt am Main · Handelsregister: Frankfurt am Main, Abt. B Nr. 40661 Vorsitzender des Aufsichtsrats: Hanspeter Spek - Geschäftsführer: Dr. Heinz-Werner Meier (Vorsitzender), Dr. Matthias Braun, Hervé Gisserot, Dieter Kohl, Prof. Dr. Dr. Werner Kramer, Dr. Martin Siewert **************************************************************************************************************************************************************
![](https://secure.gravatar.com/avatar/ea71c539cb4346ef7ccd8150c668f6ce.jpg?s=120&d=mm&r=g)
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: [email protected] Date: Tuesday, February 27, 2007 2:35 am Subject: [cctbxbb] float error To: [email protected]
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 Industriepark Hoechst Bldg. G877, Room 029 D-65926 Frankfurt am Main t: +49 69 305 24896 f: +49 69 305 80169 w: www.sanofi-aventis.de
************************************************************************************************************************************************************** Sanofi-Aventis Deutschland GmbH · Sitz der Gesellschaft: Frankfurt am Main · Handelsregister: Frankfurt am Main, Abt. B Nr. 40661Vorsitzender des Aufsichtsrats: Hanspeter Spek - Geschäftsführer: Dr. Heinz-Werner Meier (Vorsitzender), Dr. Matthias Braun, Hervé Gisserot, Dieter Kohl, Prof. Dr. Dr. Werner Kramer, Dr. Martin Siewert **************************************************************************************************************************************************************
participants (2)
-
Alexander.Schiffer@sanofi-aventis.com
-
Petrus H Zwart