Dear Developers,
Recent versions of sftools appear to ignore the order of columns given in
the 'write' command (and keep the order of the input mtz file in the
output as well). The problem persists even with the executable distributed
with v.6.2.0.
Example :
__________________________________________________________________________________
# sftools
..................
..................
read test.mtz
selected: READ
..................
..................
TYPE LABEL
===========
P 6_SOLOMON_PHIB
W 6_SOLOMON_FOM
F 6_SOLOMON_F
Q 6_SOLOMON_SIGF
now sorting the reflections
now merging the reflections
10737 reflections read from file
0 reflections appended to existing data
10737 reflections newly created
10737 reflections now stored in memory
>> give your option (or hit <return> to list options)
write test2.mtz column 3 4 1 2
<==============================
selected: WRITE
Writing file : test2.mtz
With format : MTZ
Columns used :
3 4 1 2
The following columns will be written :
TYPE LABEL
===========
F 6_SOLOMON_F
Q 6_SOLOMON_SIGF
P 6_SOLOMON_PHIB
W 6_SOLOMON_FOM
WRITTEN OUTPUT MTZ FILE
Logical Name: test2.mtz Filename: test2.mtz
>> give your option (or hit <return> to list options)
quit
selected: QUIT
Normal end program sftools
__________________________________________________________________________________
# mtzdump hklin test2.mtz
###############################################################
###############################################################
###############################################################
### CCP4 6.1: MTZDUMP version 6.1 : 03/03/08##
###############################################################
User: glykos Run date: 2/ 6/2012 Run time: 17:47:49
..................
..................
..................
OVERALL FILE STATISTICS for resolution range 0.002 - 0.095
=======================
Col Sort Min Max Num % Mean Mean Resolution Type
Column
num order Missing complete abs. Low High
label
1 ASC 0 21 0 100.00 6.9 6.9 24.86 3.25 H H
2 NONE 0 22 0 100.00 7.7 7.7 24.86 3.25 H K
3 NONE 0 52 0 100.00 19.4 19.4 24.86 3.25 H L
4 NONE 0.0 359.9 0 100.00 178.05 178.05 24.86 3.25 P
6_SOLOMON_PHIB
5 NONE 0.010 1.000 0 100.00 0.760 0.760 24.86 3.25 W
6_SOLOMON_FOM
6 NONE 18.0 2006.7 0 100.00 215.72 215.72 24.86 3.25 F
6_SOLOMON_F
7 NONE 0.9 22.3 0 100.00 6.02 6.02 24.86 3.25 Q
6_SOLOMON_SIGF
No. of reflections used in FILE STATISTICS 10737
..................
..................
..................
__________________________________________________________________________________
Regards,
Nicholas
ps. Please do keep my mail address in the CCs, I'm subscribed to daily digests.
--
Nicholas M. Glykos, Department of Molecular Biology
and Genetics, Democritus University of Thrace, University Campus,
Dragana, 68100 Alexandroupolis, Greece, Tel/Fax (office) +302551030620,
Ext.77620, Tel (lab) +302551030615, http://utopia.duth.gr/~glykos/
