Nat Echols wrote:
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I have used MTZ2VARIOUS successfully for CCP4 mtz to CNS reflection
file conversion. This way the CCP4 nomenclature, i.e., flag 0=Rfree
can be maintained even in the output CNS reflection file.
My problem is that the conversion is not bidirectional, and I need to
convert CNS files *back* to MTZ and then use those MTZ files. This is
clumsy but in theory it does exactly what I need - except that f2mtz
does not keep the values in the CNS file - it assumes that test=1 is
the set for Rfree and converts these to 0. (Actually, it converts any
value other than 1 to 0, which gives me a 95% test set.) I have always
used both programs (CNS mainly for omit maps) and thus all of the CNS
scripts I use already have been modified to use test=0.
I solved this by making a copy of my CNS file and converting it to use
the "standard" CNS/XPLOR convention, which f2mtz imports properly.
Why dont you just add the FreeR flags from your previous mtz file after
a CNS run? Then there is no need to be clever!
ie
1) use mtz2various to transfer mtz to CNS
2) When you come back use f2mtz to convert the useful stuff and call the
TEST column JUNK or something
3) Use the reflction utility (merge mtz files ) to merge the stuff from CNS
h k l F Phi etc
with the FreeR flag from the original mtz?
Eleanor
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