Xdsconv: Difference between revisions
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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 | 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. | 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 17:07, 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