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Re: [ccp4bb]: CNS to CCP4(MTZ)



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Hi Joao,

  I hope you are taking care of the following things.

(1) 'Flagged' reflections in CNS will be marked as 'non-zero' numbers.
     Example:  TEST=        1 is flagged.

(2)  However, in MTZ format its the reverse. i.e., flagged reflections
     will be marked as 'zero' (U can check this out using 'mtzdump'
     utility).

You can use a simple 'f2mtz' script to convert CNS formatted file to a MTZ
formatted file.

Example:-
--------

#----------------------------------------------------
# convert data having Fo, sigFo, FreeRflag to MTZ
#----------------------------------------------------
#
f2mtz HKLIN in.out HKLOUT out.mtz << EOF
TITLE ascii to MTZ
CELL 60.84   60.84  207.91   90.00   90.00  120.00
# You have to get this right!
FORMAT '(1X,3F4.0,F12.2,F10.2,F10.2)'
LABO H K L FO  SIGFO FreeR_flag
#  Note the flag X - this is not a VALID column type
#   so f2mtz recognises that it must swap the TEST flags.
#  THE column type in the output file will be reset to I
CTYPO H H H F Q X
SYMMETRY 178
END
EOF

and, in your case:
-----------------

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

Instead of using

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


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


Hope this helps,

Cheers,
Ravi
======================================================================
|S.Ravichandran (Graduate student)  |E-mail: ravi@cmb2.saha.ernet.in |
|Crystallogr. & Mol. Biology Div.   |FAX:    (91)(033)-337-4637      |
|Saha Institute of Nuclear Physics  |                                |
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