Re: [ccp4bb]: FreeRflag in mtz2various

["M.D.Winn" <M.D.Winn@dl.ac.uk>]

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Yes, mtz2various doesn't change the freeR flag for the CNS option
(in contrast to the XPLOR option where it does do the swapping).

The current approach is to keep the file data constant, and
select the appropriate value with the program. 

I'll clarify the documentation.

Regards,

Martyn

> 
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> ***          CCP4 home page http://www.ccp4.ac.uk         ***
> 
> 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.
> 


-- 


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*                  Dr. Martyn Winn                                       *
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