#CCP4I VERSION CCP4Interface 1.4.4.2
#CCP4I SCRIPT LOG acorn
#CCP4I DATE 22 Nov 2006  15:19:29
#CCP4I USER phzwart
#CCP4I PROJECT betty
#CCP4I JOB_ID 2
#CCP4I SCRATCH /tmp/phzwart
#CCP4I HOSTNAME rosie.lbl.gov
#CCP4I PID 29818

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 ### CCP4 6.0: ECALC              version 6.0       : 06/09/05##
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 User: phzwart  Run date: 22/11/2006 Run time: 15:19:55 


 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.

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 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN   Filename: /net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/betty.mtz 

 * Title:

 None

 * Base dataset:

        0 HKL_base
          HKL_base
          HKL_base

 * Number of Datasets = 1

 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:

        1 project
          crystal
          dataset
             76.7480   76.7480   76.7480   90.0000   90.0000   90.0000
             1.00000

 * Number of Columns = 6

 * Number of Reflections = 2454

 * Missing value set to NaN in input mtz file

 * HISTORY for current MTZ file :

 Date 2006-11-22 Time 15:15:03 PST -0800                                         
 > program: iotbx.reflection_file_converter                                      
 > input file name: BWS11-I432-1t360.sca                                         
 > input directory: /net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data     
 > input labels: i_obs,sigma                                                     
 > R-free flags generated by iotbx.reflection_file_converter:                    
 >   Date 2006-11-22 Time 15:15:03 PST -0800                                     
 >   fraction: 0.1                                                               
 >   max_free: 2000                                                              
 >   size of work set: 2208                                                      
 >   size of free set: 246                                                       
 > output file name: betty.mtz                                                   
 > output directory: /net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data    

 * Column Labels :

 H K L FP SIGFP R-free-flags

 * Column Types :

 H H H F Q I

 * Associated datasets :

 0 0 0 1 1 1

 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above)

   76.7480   76.7480   76.7480   90.0000   90.0000   90.0000 

 *  Resolution Range :

    0.00204    0.22715     (     22.157 -      2.098 A )

 * Sort Order :

      0     0     0     0     0

 * Space group = 'I432' (number     211)


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /net/rosie/scratch1/phzwart/phenix//phenix-1.25b/ext_ref_files/solve/syminfo.lib


  ******   CENTRIC ZONES  ****** 

  CENTRIC Zone   1
  Reflections of type  0kl 

  CENTRIC Zone   2
  Reflections of type  h0l 

  CENTRIC Zone   3
  Reflections of type  hk0 

  CENTRIC Zone   4
  Reflections of type  hhl 

  CENTRIC Zone   5
  Reflections of type  hkh 

  CENTRIC Zone   6
  Reflections of type  hkk 

  CENTRIC Zone   7
  Reflections of type  h -hl 

  CENTRIC Zone   8
  Reflections of type  hk -h 

  CENTRIC Zone   9
  Reflections of type  hk -k 

 Data line--- title [No title given]
 Data line--- labin  FP=FP SIGFP=SIGFP
 Data line--- labout  FECALC=F_ECALC E=E SIGE=SIGE
 Data line--- spacegroup I432
  *** Resetting spacegroup from the MTZ one *** 


 SPACE GROUP         =  211  I 4 3 2   


 Data line--- EXTEND 100 1.0
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 $TEXT:Warning: $$ comment $$ 
 WARNING:  Bad keyword    EXTE                                                                                                           
 $$
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 Comment line--- ## This script run with the command   ##########
 Comment line--- # ecalc HKLIN "/net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/betty.mtz" HKLOUT "/net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/acorn/betty_ecalc1.mtz"
 Comment line--- ################################################

 *** Program options from keywords: 

   Exclude reflections if:

   Differences are NOT corrected for SIGMA component
   i.e. the difference is taken as the abs(DIFF_obs)



                    [No title given]                                                      




 SPACE GROUP         =  211  I 4 3 2   

 MAX RESOLUTION      =     2.098

 REFLNS/SHELL        =       200

 NO OF REFLNS WANTED =      2454


 Data line--- labout  FECALC=F_ECALC E=E SIGE=SIGE
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 ECALC:  ****** ERROR(S) IN INPUT
Times: User:       0.4s System:    0.0s Elapsed:     0:00  
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***************************************************************************
* Information from CCP4Interface script
***************************************************************************
The program run with command: ecalc HKLIN "/net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/betty.mtz" HKLOUT "/net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/acorn/betty_ecalc1.mtz" 
has failed with error message
 ECALC:  ****** ERROR(S) IN INPUT
***************************************************************************


#CCP4I TERMINATION STATUS 0 " ECALC:  ****** ERROR(S) IN INPUT"
#CCP4I TERMINATION TIME 22 Nov 2006  15:19:55
#CCP4I MESSAGE Task failed