Hello Peter, I faintly rememeber a similar kind of problem, and think that if you replace "-1" with "0", the problem should go away. It seemed that "-1" is not an allowed flag for (some) ccp4 programs.
Please let us know if this resolves the issue. Tim On Thu, Oct 28, 2010 at 10:21:20AM -0400, Peter Chan wrote: > > > > > Dear Crystallographers, > > Thank you all for the emails. Below are some details of the procedures I > performed leading up to the problem. > > The reflection file is my own data, processed in XDS and then flagging > FreeR's in XPREP in thin resolution shells. I am using CCP4i version 6.1.2. I > tried looking for known/resolved issues/updates in version 6.1.3 but could > not find any so I assumed it is the same version of f2mtz/ctruncate/uniqueify. > > > I used the GUI version of F2MTZ, with the settings below: > > - import file in SHELX format > > - "keep existing FreeR flags" > > - fortran format (3F4.0,2F8.3,F4.0) > > - added data label "I other integer" // FreeRflag > > The hkl file, in SHELX format, output by XPREP look something like this: > > -26 -3 1 777.48 39.19 > 26 -3 -1 800.83 36.31 > -26 3 -1 782.67 37.97 > 27 -3 1 45.722 25.711 -1 > -27 3 1 -14.20 31.69 -1 > > Notice the test set is flagged "-1" and the working set is not flagged at > all. This actually lead to another error message in f2mtz about missing FreeR > flags. From my understanding, the SHELX flagging convention is "1" for > working and "-1" for test. So I manually tagged the working set with "1" > using vi: > > -26 -3 1 777.48 39.19 1 > 26 -3 -1 800.83 36.31 1 > -26 3 -1 782.67 37.97 1 > 27 -3 1 45.722 25.711 -1 > -27 3 1 -14.20 31.69 -1 > > This is the file which gives me the error message: "Problem with FREE column > in input file. All flags apparently identical. Check input file.". > Apparently, import to mtz works ok when I use old-truncate instead of > c-truncate. > > Best, > Peter > -- -- Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen phone: +49 (0)551 39 22149 GPG Key ID = A46BEE1A
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