Difference between revisions of "Xdsconv"

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Possible output formats are SHELX, CNS, MTZ (FIXME: which else).
 
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
 
A typical input file XDSCONV.INP might look like
Line 21: Line 14:
 
  END
 
  END
 
  EOF
 
  EOF
 +
This latter step is not necessary for CNS and SHELX output formats, which are written directly by XDSCONV.
 +
 +
----
 +
 +
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''
 
''More to come''

Revision as of 16:04, 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

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.


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