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  
+
  OUTPUT_FILE=temp.hkl  CCP4     ! Warning: do _not_ name this file "temp.mtz" !
 
  FRIEDEL'S_LAW=FALSE            ! default is FRIEDEL'S_LAW=TRUE
 
  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):
 
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):

Revision as of 18:05, 16 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     ! Warning: do _not_ name this file "temp.mtz" !
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.