[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

[ccp4bb]: FreeRflag in mtz2various



***  For details on how to be removed from this list visit the  ***
***          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.