Re: [ccp4bb]: FreeRflag in mtz2various

["Eleanor J. Dodson" <ccp4@ysbl.york.ac.uk>]

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Joao Barbosa wrote:
> 
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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 
>  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.


 For a quick fix:

 Why not change all "TEST=     1" to "TEST=     x" 
         change all "TEST=     0" to "TEST=     1"
         change back "TEST=     x" to "TEST=     0"

using your favorite editor?

 Eleanor