#CCP4I VERSION CCP4Interface 1.3.9
#CCP4I SCRIPT LOG sortmtz
#CCP4I DATE 12 Jun 2003  13:47:49
#CCP4I USER mgwt
#CCP4I PROJECT 2003test
#CCP4I JOB_ID 14
#CCP4I SCRATCH /tmp/mgwt
#CCP4I HOSTNAME bragg3
#CCP4I PID 5147

<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<pre>




1###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 4.2: REINDEX            version 4.2       : 06/08/02##
 ###############################################################
 User: mgwt  Run date: 12/ 6/03  Run time:13:47:49


 Please reference: Collaborative Computational Project, Number 4. 1994.
 "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.

 as well as any specific reference in the program write-up.


<!--SUMMARY_END--></FONT></B>
 Data line--- symmetry H32

 FORMATTED      OLD     file opened on unit  24
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 Logical name: SYMOP, Filename: /y/programs/xtal/ccp4-4.2.2-mar/lib/data/symop.lib
<!--SUMMARY_END--></FONT></B>

 Data line--- reindex HKL h, k, l
 Data line--- end

  Reflections will be reindexed, and unit cell recalculated

 Reindexing transformation:
        h'  =  ( h  k  l ) (  1.00000  0.00000  0.00000 )
                           (  0.00000  1.00000  0.00000 )
                           (  0.00000  0.00000  1.00000 )



 Real axes transformed by same matrix:
        a'  =  ( a  b  c ) (  1.00000  0.00000  0.00000 )
                           (  0.00000  1.00000  0.00000 )
                           (  0.00000  0.00000  1.00000 )



 Reciprocal axes transformed by inverse matrix:
       a*'  =              (  1.00000  0.00000  0.00000 ) ( a*)
                           (  0.00000  1.00000  0.00000 ) ( b*)
                           (  0.00000  0.00000  1.00000 ) ( c*)


 Real coordinates transformed by same matrix:
        x'  =              (  1.00000  0.00000  0.00000 ) ( x)
                           (  0.00000  1.00000  0.00000 ) ( y)
                           (  0.00000  0.00000  1.00000 ) ( z)


  (Q)QOPEN: file opened on unit  1      Status: READONLY
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 Logical Name: HKLIN      Filename: /y/people/mgwt/TEST/hg_a_1to84_h3.mtz
<!--SUMMARY_END--></FONT></B>

 HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX  1
 
 * Title:
 
 Integrating all images.
 
 * Number of Datasets =   1
 
 * Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
 
        1 HypF /
          Hg
             58.4407   58.4407  156.1607   90.0000   90.0000  120.0000
             0.99970
 
 * Number of Columns =  16
 
 * Number of Reflections =  57725
 
 * Missing value set to NaN in input mtz  file
 
 * Number of Batches =  84
 
 * Column Labels :
 
 H K L M/ISYM BATCH I SIGI IPR SIGIPR FRACTIONCALC XDET YDET ROT WIDTH LP MPART
 
 * Column Types :
 
 H H H Y B J Q J Q R R R R R R R
 
 * Cell Dimensions :
 
    58.4407   58.4407  156.1607   90.0000   90.0000  120.0000
 
 *  Resolution Range :
 
      0.00117     0.19380      (   29.235 -     2.272 A )
 
 * There is no sort order recorded in the MTZ header
 
 * Space group = H3  (number   146)
 
 * Input Program Labels :
 
 H K L M/ISYM
 
 * Input File Labels :
 
 H K L M/ISYM BATCH I SIGI IPR SIGIPR FRACTIONCALC XDET YDET ROT WIDTH LP MPART
 
 * Lookup Table : the number indicates the input column no.
 * Array element n corresponds to the nth program label
 
     1    2    3    4
 

 Input symmetry:

 
           Reciprocal space symmetry
     Space group: H3 (146)     Point group: 3     Laue group: -3
 Asymmetric unit: [-3] hkl:h>=0, k>0  00l:l>0
 
 Original indices for reflection hkl with symmetry number ISYM
 
                              Bijvoet positive
       ISYM              ISYM              ISYM
  ISYM   1  +h,+k,+l       3  -h-k,+h,+l     5  +k,-h-k,+l
 
                              Bijvoet negative
       ISYM              ISYM              ISYM
  ISYM   2  -h,-k,-l       4  +h+k,-h,-l     6  -k,+h+k,-l
 

 Output symmetry:

 
           Reciprocal space symmetry
     Space group: H32 (155)     Point group: 321     Laue group: 3barm
 Asymmetric unit: [321] hkl:h>=0, k>=0 with k<=h for all l. If h = k  l>=0
 
 Original indices for reflection hkl with symmetry number ISYM
 
                              Bijvoet positive
       ISYM              ISYM              ISYM
  ISYM   1  +h,+k,+l       5  +k,-h-k,+l     9  +h,-h-k,-l
  ISYM   3  -h-k,+h,+l     7  +k,+h,-l      11  -h-k,+k,-l
 
                              Bijvoet negative
       ISYM              ISYM              ISYM
  ISYM   2  -h,-k,-l       6  -k,+h+k,-l    10  -h,+h+k,+l
  ISYM   4  +h+k,-h,-l     8  -k,-h,+l      12  +h+k,-k,+l
 

 Reflection indices will be reduced to the asymmetric unit


  (Q)QOPEN: file opened on unit  2      Status: UNKNOWN
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 Logical Name: HKLOUT      Filename: /y/people/mgwt/work/2003test_14_1_mtz.tmp
<!--SUMMARY_END--></FONT></B>

 ***Warning : You are changing your symmetry operations from :
 Symmetry  1     X,   Y,   Z
   1.00  0.00  0.00  0.00
   0.00  1.00  0.00  0.00
   0.00  0.00  1.00  0.00
   0.00  0.00  0.00  1.00
 Symmetry  2     -Y,   X-Y,   Z
   0.00 -1.00  0.00  0.00
   1.00 -1.00  0.00  0.00
   0.00  0.00  1.00  0.00
   0.00  0.00  0.00  1.00
 Symmetry  3     -X+ Y,  -X,   Z
  -1.00  1.00  0.00  0.00
  -1.00  0.00  0.00  0.00
   0.00  0.00  1.00  0.00
   0.00  0.00  0.00  1.00
 Symmetry  4     X+2/3,   Y+1/3,   Z+1/3
   1.00  0.00  0.00  0.67
   0.00  1.00  0.00  0.33
   0.00  0.00  1.00  0.33
   0.00  0.00  0.00  1.00
 Symmetry  5     -Y+2/3,   X-Y+1/3,   Z+1/3
   0.00 -1.00  0.00  0.67
   1.00 -1.00  0.00  0.33
   0.00  0.00  1.00  0.33
   0.00  0.00  0.00  1.00
 Symmetry  6     -X+ Y+2/3,  -X+1/3,   Z+1/3
  -1.00  1.00  0.00  0.67
  -1.00  0.00  0.00  0.33
   0.00  0.00  1.00  0.33
   0.00  0.00  0.00  1.00
 Symmetry  7     X+1/3,   Y+2/3,   Z+2/3
   1.00  0.00  0.00  0.33
   0.00  1.00  0.00  0.67
   0.00  0.00  1.00  0.67
   0.00  0.00  0.00  1.00
 Symmetry  8     -Y+1/3,   X-Y+2/3,   Z+2/3
   0.00 -1.00  0.00  0.33
   1.00 -1.00  0.00  0.67
   0.00  0.00  1.00  0.67
   0.00  0.00  0.00  1.00
 Symmetry  9     -X+ Y+1/3,  -X+2/3,   Z+2/3
  -1.00  1.00  0.00  0.33
  -1.00  0.00  0.00  0.67
   0.00  0.00  1.00  0.67
   0.00  0.00  0.00  1.00
 ***To :
 Symmetry  1     X,   Y,   Z
   1.00  0.00  0.00  0.00
   0.00  1.00  0.00  0.00
   0.00  0.00  1.00  0.00
   0.00  0.00  0.00  1.00
 Symmetry  2     -Y,   X-Y,   Z
   0.00 -1.00  0.00  0.00
   1.00 -1.00  0.00  0.00
   0.00  0.00  1.00  0.00
   0.00  0.00  0.00  1.00
 Symmetry  3     -X+ Y,  -X,   Z
  -1.00  1.00  0.00  0.00
  -1.00  0.00  0.00  0.00
   0.00  0.00  1.00  0.00
   0.00  0.00  0.00  1.00
 Symmetry  4     Y,   X,  -Z
   0.00  1.00  0.00  0.00
   1.00  0.00  0.00  0.00
   0.00  0.00 -1.00  0.00
   0.00  0.00  0.00  1.00
 Symmetry  5     X-Y,  -Y,  -Z
   1.00 -1.00  0.00  0.00
   0.00 -1.00  0.00  0.00
   0.00  0.00 -1.00  0.00
   0.00  0.00  0.00  1.00
 Symmetry  6     -X,  -X+ Y,  -Z
  -1.00  0.00  0.00  0.00
  -1.00  1.00  0.00  0.00
   0.00  0.00 -1.00  0.00
   0.00  0.00  0.00  1.00
 Symmetry  7     X+2/3,   Y+1/3,   Z+1/3
   1.00  0.00  0.00  0.67
   0.00  1.00  0.00  0.33
   0.00  0.00  1.00  0.33
   0.00  0.00  0.00  1.00
 Symmetry  8     -Y+2/3,   X-Y+1/3,   Z+1/3
   0.00 -1.00  0.00  0.67
   1.00 -1.00  0.00  0.33
   0.00  0.00  1.00  0.33
   0.00  0.00  0.00  1.00
 Symmetry  9     -X+ Y+2/3,  -X+1/3,   Z+1/3
  -1.00  1.00  0.00  0.67
  -1.00  0.00  0.00  0.33
   0.00  0.00  1.00  0.33
   0.00  0.00  0.00  1.00
 Symmetry 10     Y+2/3,   X+1/3,  -Z+1/3
   0.00  1.00  0.00  0.67
   1.00  0.00  0.00  0.33
   0.00  0.00 -1.00  0.33
   0.00  0.00  0.00  1.00
 Symmetry 11     X-Y+2/3,  -Y+1/3,  -Z+1/3
   1.00 -1.00  0.00  0.67
   0.00 -1.00  0.00  0.33
   0.00  0.00 -1.00  0.33
   0.00  0.00  0.00  1.00
 Symmetry 12     -X+2/3,  -X+ Y+1/3,  -Z+1/3
  -1.00  0.00  0.00  0.67
  -1.00  1.00  0.00  0.33
   0.00  0.00 -1.00  0.33
   0.00  0.00  0.00  1.00
 Symmetry 13     X+1/3,   Y+2/3,   Z+2/3
   1.00  0.00  0.00  0.33
   0.00  1.00  0.00  0.67
   0.00  0.00  1.00  0.67
   0.00  0.00  0.00  1.00
 Symmetry 14     -Y+1/3,   X-Y+2/3,   Z+2/3
   0.00 -1.00  0.00  0.33
   1.00 -1.00  0.00  0.67
   0.00  0.00  1.00  0.67
   0.00  0.00  0.00  1.00
 Symmetry 15     -X+ Y+1/3,  -X+2/3,   Z+2/3
  -1.00  1.00  0.00  0.33
  -1.00  0.00  0.00  0.67
   0.00  0.00  1.00  0.67
   0.00  0.00  0.00  1.00
 Symmetry 16     Y+1/3,   X+2/3,  -Z+2/3
   0.00  1.00  0.00  0.33
   1.00  0.00  0.00  0.67
   0.00  0.00 -1.00  0.67
   0.00  0.00  0.00  1.00
 Symmetry 17     X-Y+1/3,  -Y+2/3,  -Z+2/3
   1.00 -1.00  0.00  0.33
   0.00 -1.00  0.00  0.67
   0.00  0.00 -1.00  0.67
   0.00  0.00  0.00  1.00
 Symmetry 18     -X+1/3,  -X+ Y+2/3,  -Z+2/3
  -1.00  0.00  0.00  0.33
  -1.00  1.00  0.00  0.67
   0.00  0.00 -1.00  0.67
   0.00  0.00  0.00  1.00

  New unit cell determined from reindexing:    58.44   58.44  156.16   90.00   90.00  120.00

 HEADER INFORMATION FOR OUTPUT MTZ FILE ON INDEX  1
 
 * Title:
 
 Integrating all images.
 
 * Number of Datasets =   1
 
 * Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
 
        1 HypF /
          Hg
             58.4407   58.4407  156.1607   90.0000   90.0000  120.0000
             0.99970
 
 * Number of Columns =  16
 
 * Number of Reflections =  57725
 
 * Missing value set to NaN in input mtz  file
 
 * Missing value set to NaN in output mtz  file
 
 * Number of Batches =  84
 
 * Column Labels :
 
 H K L M/ISYM BATCH I SIGI IPR SIGIPR FRACTIONCALC XDET YDET ROT WIDTH LP MPART
 
 * Column Types :
 
 H H H Y B J Q J Q R R R R R R R
 
 * Cell Dimensions :
 
    58.4407   58.4407  156.1607   90.0000   90.0000  120.0000
 
 *  Resolution Range :
 
      0.00117     0.19380      (   29.220 -     2.272 A )
 
 * There is no sort order recorded in the MTZ header
 
 * Space group = H32  (number   155)
 

  Number of reflections written to output file:     57725

<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 REINDEX:   ** Normal termination
 Times: User:       0.3s System:    0.1s Elapsed:    0:01
</pre>
<!--SUMMARY_END--></FONT></B>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
</html>
<!--SUMMARY_END--></FONT></B>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<html> <!-- CCP4 HTML LOGFILE -->
<hr>
<!--SUMMARY_END--></FONT></B>

<a name="smsortmtz"><h2>SORTMTZ</h2></a>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<pre>




1###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 4.2: SORTMTZ            version 4.2       : 08/08/02##
 ###############################################################
 User: mgwt  Run date: 12/ 6/03  Run time:13:47:50


 Please reference: Collaborative Computational Project, Number 4. 1994.
 "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.

 as well as any specific reference in the program write-up.


<!--SUMMARY_END--></FONT></B>
</pre>

<a name="tocSORTMTZ"><h2>Contents</h2></a>
<ul>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<li><a href="#commandSORTMTZ">Command Input</a>
<li><a href="#inputSORTMTZ">Input File Details</a>
<li><a href="#outputSORTMTZ">Output File Details</a>
<!--SUMMARY_END--></FONT></B>
<li><a href="#outSORTMTZ">Header Information for Output MTZ File</a>
</ul>
<hr>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->

<a name="commandSORTMTZ"><h3>Command Input</h3></a>
<a href="/y/programs/xtal/ccp4-4.2.2-mar/html/sortmtz.html#ascend">ASCEND/DESCEND</a>
<a href="/y/programs/xtal/ccp4-4.2.2-mar/html/sortmtz.html#sort_keys">SORT KEYS</a>
<!--SUMMARY_END--></FONT></B>
<pre>
 Data line--- ASCEND
 Data line--- H K L M/ISYM BATCH
 Data line--- /y/people/mgwt/work/2003test_14_1_mtz.tmp
</pre>
<hr>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->

<a name="inputSORTMTZ"><h3>Input File Details</h3></a>
<!--SUMMARY_END--></FONT></B>
<pre>

  (Q)QOPEN: file opened on unit  1      Status: READONLY
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 Logical Name: /y/people/mgwt/work/2003test_14_1_mtz.tmp      Filename: /y/people/mgwt/work/2003test_14_1_mtz.tmp
<!--SUMMARY_END--></FONT></B>

 HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX  1
 
 * Title:
 
 Integrating all images..
 
 * Number of Datasets =   1
 
 * Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
 
        1 HypF /
          Hg
             58.4407   58.4407  156.1607   90.0000   90.0000  120.0000
             0.99970
 
 * Number of Columns =  16
 
 * Number of Reflections =  57725
 
 * Missing value set to NaN in input mtz  file
 
 * Number of Batches =  84
 
 * Column Labels :
 
 H K L M/ISYM BATCH I SIGI IPR SIGIPR FRACTIONCALC XDET YDET ROT WIDTH LP MPART
 
 * Column Types :
 
 H H H Y B J Q J Q R R R R R R R
 
 * Cell Dimensions :
 
    58.4407   58.4407  156.1607   90.0000   90.0000  120.0000
 
 *  Resolution Range :
 
      0.00117     0.19380      (   29.235 -     2.272 A )
 
 * There is no sort order recorded in the MTZ header
 
 * Space group = H32  (number   155)
 
        5 sort keys, in columns    1   2   3   4   5
</pre>
<hr>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->

<a name="outputSORTMTZ"><h3>Output File Details</h3></a>
<!--SUMMARY_END--></FONT></B>
<pre>

  (Q)QOPEN: file opened on unit  2      Status: UNKNOWN
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 Logical Name: /y/people/mgwt/TEST/hg_a_1to84_h32.mtz      Filename: /y/people/mgwt/TEST/hg_a_1to84_h32.mtz
<!--SUMMARY_END--></FONT></B>

      57725 records read from file    1
 Comment line--- ## This script run with the command   ##########
 Comment line--- # sortmtz HKLOUT /y/people/mgwt/TEST/hg_a_1to84_h32.mtz
 Comment line--- ################################################
      57725 records passed to sort
</pre>
<hr>

<a name="outSORTMTZ"><h3>Header Information For Output MTZ File </h3></a>
<pre>
 HEADER INFORMATION FOR OUTPUT MTZ FILE ON INDEX  1
 
 * Title:
 
 Integrating all images..
 
 * Number of Datasets =   1
 
 * Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
 
        1 HypF /
          Hg
             58.4407   58.4407  156.1607   90.0000   90.0000  120.0000
             0.99970
 
 * Number of Columns =  16
 
 * Number of Reflections =  57725
 
 * Missing value set to NaN in input mtz  file
 
 * Missing value set to NaN in output mtz  file
 
 * Number of Batches =  84
 
 * Column Labels :
 
 H K L M/ISYM BATCH I SIGI IPR SIGIPR FRACTIONCALC XDET YDET ROT WIDTH LP MPART
 
 * Column Types :
 
 H H H Y B J Q J Q R R R R R R R
 
 * Cell Dimensions :
 
    58.4407   58.4407  156.1607   90.0000   90.0000  120.0000
 
 *  Resolution Range :
 
      0.00117     0.19380      (   29.220 -     2.272 A )
 
 * Sort Order :
 
      1     2     3     4     5
 
 * Space group = H32  (number   155)
 
      57725 records output
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 SORTMTZ:  Normal termination
 Times: User:       0.3s System:    0.1s Elapsed:    0:01
</pre>
<!--SUMMARY_END--></FONT></B>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
</html>
<!--SUMMARY_END--></FONT></B>

#CCP4I TERMINATION STATUS 1 
#CCP4I TERMINATION TIME 12 Jun 2003  13:47:51
#CCP4I MESSAGE Task completed successfully