Difference between revisions of "Xdsconv"

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  INPUT_FILE=XDS_ASCII.HKL
 
  INPUT_FILE=XDS_ASCII.HKL
 
  INCLUDE_RESOLUTION_RANGE=50 1  ! optional  
 
  INCLUDE_RESOLUTION_RANGE=50 1  ! optional  
  OUTPUT_FILE=temp.hkl  CCP4    FRIEDEL'S_LAW=FALSE
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  OUTPUT_FILE=temp.hkl  CCP4     
 +
FRIEDEL'S_LAW=FALSE           ! default is FRIEDEL'S_LAW=TRUE
 
This produces the file temp.hkl which is then converted to a MTZ file XDS_ASCII.mtz with
 
This produces the file temp.hkl which is then converted to a MTZ file XDS_ASCII.mtz with
 
  f2mtz HKLOUT temp.mtz<F2MTZ.INP
 
  f2mtz HKLOUT temp.mtz<F2MTZ.INP
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  END
 
  END
 
  EOF
 
  EOF
This latter step is not necessary for CNS and SHELX output formats, which are written directly by XDSCONV.
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This latter step is not necessary for CNS and SHELX output formats, which are written directly by XDSCONV. For these output formats, one might use MERGE=FALSE to keep reflections separate.
  
 
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Revision as of 16:07, 4 December 2007

XDSCONV is the conversion program of the XDS suite.

Possible output formats are SHELX, CNS, MTZ (FIXME: which else).

A typical input file XDSCONV.INP might look like

INPUT_FILE=XDS_ASCII.HKL
INCLUDE_RESOLUTION_RANGE=50 1  ! optional 
OUTPUT_FILE=temp.hkl  CCP4    
FRIEDEL'S_LAW=FALSE            ! default is FRIEDEL'S_LAW=TRUE

This produces the file temp.hkl which is then converted to a MTZ file XDS_ASCII.mtz with

f2mtz HKLOUT temp.mtz<F2MTZ.INP
cad HKLIN1 temp.mtz HKLOUT XDS_ASCII.mtz<<EOF
LABIN FILE 1 E1=FP E2=SIGFP E3=DANO E4=SIGDANO
LABOUT FILE 1 E1=FP E2=SIGFP E3=DANO E4=SIGDANO
END
EOF

This latter step is not necessary for CNS and SHELX output formats, which are written directly by XDSCONV. For these output formats, one might use MERGE=FALSE to keep reflections separate.


Hint for long-time XDSCONV users:

The latest versions of the program do not require

SPACE_GROUP_NUMBER=
UNIT_CELL_PARAMETERS=

because these are picked up from the header of the input reflection file. More to come