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/