Difference between revisions of "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.
 
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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XDSCONV does outlier rejection in some modes (FIXME: give formula and modes).
  
 
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Revision as of 07:51, 8 December 2007

XDSCONV is the conversion program of the XDS suite.

Possible output formats are SHELX, CNS, CCP4 (for F SIGF DANO SIGDANO), CCP4_F (for F+ F- SIGF+ SIGF-) and CCP4_I (for I+ I- SIGI+ SIGI-).

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 (these lines are also printed out by XDSCONV):

f2mtz HKLOUT temp.mtz<F2MTZ.INP
cad HKLIN1 temp.mtz HKLOUT XDS_ASCII.mtz<<EOF
LABIN FILE 1 ALL
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.


XDSCONV does outlier rejection in some modes (FIXME: give formula and modes).


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.