[ccp4bb]: CNS to CCP4(MTZ)

[Joao Barbosa <joao@bri.nrc.ca>]

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Dear all,

I am not being able to convert a CNS dataset file which contains the
freeRflag to the MTZ format. My CNS file looks like this:

1234567890123456789012345678901234567890123456789012345678901234567890
 INDE     0    0    8 IOBS=  1424.400 SIGI=    92.300 FOBS=    37.740
                   SIGMA=     1.240 TEST=         0

fist tried (and some variations):

FORMAT   '(6X,3F5.0,3(6X,F10.3),/,25X,F10.3,15X,X)'

then tried making the input file simpler:

awk
'/INDE/{h=$2;k=$3;l=$4;i=$6;sigi=$8;f=$10;getline;sigf=$2;free=$4;printf
"%4d%4d%4d%10.1f%10.1f%10.2f%10.2f%1d\n",h,k,l,i,sigi,f,sigf,free}'
hisD_highres.cv > temp.mtz
FORMAT  '(3F4.0,2F10.1,2F10.2,X)'

this works but the freeRflag is not correct.

Can anyone give me the right format to put on the f2mtz FORMAT keyword
so that I keep the same reflection marked out as the test set?

Thanks a lot, joao.