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Subject:

Bug in sftools 'write' command ?

From:

Nicholas M Glykos <[log in to unmask]>

Reply-To:

Nicholas M Glykos <[log in to unmask]>

Date:

Sat, 2 Jun 2012 18:02:12 +0300

Content-Type:

TEXT/PLAIN

Parts/Attachments:

Parts/Attachments

TEXT/PLAIN (137 lines)

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/

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