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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 | |
|I/AF, Bidhan Nagar, Calcutta 700064| |
|INDIA. URL:- http://www-bsg.saha.ernet.in/ravi.html |
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