This works - run from the GUI, Convert Xplor CNS to mtz
I kept the I and SIGI but you could have used format sttt
(6x.3f5.0,33x,F10.0,/,25x,f10.0,6x,f10.0)
and just assigned labels H K L FP SIGFP FREE
Script:
******************************************************************
/tmp/ccp4/acornmr2_118_2_com.tmp
*******************************************************************
title 2a26 sfs to mtz
symmetry C2221
cell 58.793 152.609 36.988 90.0 90.0 90.0
format '(6X,3F5.0,6X,F11.0,6X,F10.0,6X,F10.0/25x,f10.0,6x,f10.0)'
skipline 0
labout H K L IP SIGIP FP SIGFP FREE
ctypout H H H J Q F G X
PNAME acornmr2
DNAME 2a26
XNAME 2a26
end
## This script run with the command ##########
# f2mtz HKLIN /y/people/ccp4/linux/test.cv HKLOUT
/tmp/ccp4/acornmr2_118_1_mtz.tmp
################################################
Mtz output: Free CNS set to 0
LIST OF REFLECTIONS
===================
0 0 6 232.80 15.20 15.26 0.51 1.00
0 0 7 6569.50 241.20 81.05 1.50 1.00
0 0 8 5289.40 270.50 72.73 1.88 1.00
0 0 9 2857.10 148.90 53.45 1.41 0.00
John Bruning wrote:
Hi,
I am able to get F2MTZ to read the .cv file from CNX now. But now I
am getting a problem with my labels, specifically it is saying my
Rfree flags are all the same (even though they aren't). Also, for
some reason CNX includes intensity and amplitude- I am not sure how
to classify amplitude. In ccp4i my in put columns look like this:
Data type and label for input fields:
1. H index H
2. H index K
3. H index L
4. J intensity IOBS
5. Q std deviation SIGI
6. R other real FOBS
7. Q std dviation SIGMA
8. X X-PLOR Rfree TEST
I have my fortran setup as:
(6X,3F5.0,6X,F11.0,6X,F10.0,6X,F10.0,/,25X,F10.0,6X,F10.0) for this
type of .cv:
INDE 0 0 6 IOBS= 232.800 SIGI= 15.200 FOBS= 15.260
SIGMA= 0.510 TEST= 0
INDE 0 0 7 IOBS= 6569.500 SIGI= 241.200 FOBS= 81.050
SIGMA= 1.500 TEST= 0
INDE 0 0 8 IOBS= 5289.400 SIGI= 270.500 FOBS= 72.730
SIGMA= 1.880 TEST= 0
INDE 0 0 9 IOBS= 2857.100 SIGI= 148.900 FOBS= 53.450
SIGMA= 1.410 TEST= 1
Thanks
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