Hi Joe, files with multiple datasets are not supported, sorry. At that moment when I was writing phenix.cif_as_mtz tool: - there was less than 3-5% of files with multiple datasets; - I had a different goal in my mind: phenix.cif_as_mtz was meant to be a tool to extract the data suitable for refinement. If you have a multiple data file at input, there is no robust way of deciding which dataset was used in refinement. So I decided to take a shortcut and ignore files with multiple datasets. If I do it now, I would do it differently. I think in your specific case, you should manually edit .cif file to leave only one dataset you are interested in, and then run cif_as_mtz tool to convert it into mtz. I know it's not the most elegant solution, but this is the first one I can think of. Pavel. On 1/23/10 11:05 PM, Zheng Zhou wrote:
Dear phenix experts:
I am using phenix.cif_as_mtz to convert a .cif file downloaded from pdb, but when I run ################################################ phenix.cif_as_mtz XXXX-sf.cif
Sorry: Crystal symmetry is not defined. Please use the --symmetry option. ################################################
Then I run ############################################### phenix.cif_as_mtz XXXX-sf.cif --symmetry=XXXX.pdb Multiple data sets found => ignored: XXXX-sf.cif
What should I do? Thanks for your help.
Joe _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb