Difference between revisions of "Xdsconv"

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because these are picked up from the header of the input reflection file.
 
because these are picked up from the header of the input reflection file.
  
A typical input file might thus look like
+
----
 +
 
 +
A typical input file XDSCONV.INP might look like
 
  INPUT_FILE=XDS_ASCII.HKL
 
  INPUT_FILE=XDS_ASCII.HKL
 
  INCLUDE_RESOLUTION_RANGE=50 1  ! optional  
 
  INCLUDE_RESOLUTION_RANGE=50 1  ! optional  

Revision as of 16:03, 4 December 2007

XDSCONV is the conversion program of the XDS suite.

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

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.


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

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

More to come