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[ccp4bb]: FreeRflag in mtz2various
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Dear all,
I tried converting a mtz file with freeRflags assigned to CNS format using
mtz2various.
mtzdump of input.mtz file:
-31 1 2 ... 1.00
-31 1 4 ... 1.00
-31 3 1 ... 0.00
output.hkl generated with mtz2various (OUTPUT CNS):
INDE -31 1 2 FOBS= 70.8 0.0 SIGMA= 7.52 TEST= 1
INDE -31 1 4 FOBS= 42.1 0.0 SIGMA= 14.77 TEST= 1
INDE -31 3 1 FOBS= 37.5 0.0 SIGMA= 13.61 TEST= 0
In the manual pages for mtz2various, we are directed to look at the freerflag
page where the following comments are made:
Convention for free and working set flags:
CCP4 assigns the flag FreeR_flag to be 0 for the free set and 1,...n-1 for the
working set.
CNS assigns the flag TEST to be 1 for the free set and 0,2,...n-1 for the
working set.
It may sound obvious, but I want the same (free) set of reflection to be left
out of the refinement if I am using refmac or CNS. So the TEST=1 should appear
for the reflections with FreeR_flag=0 in the mtz file and viceversa. Is this a
bug or we are supposed to swap the ones and zeros ourselves?
PS.: I tried using the keyword FREEVAL with values 1 and 0, but there were no
changes on the output.
Thank you, joao.