Xdsconv: Difference between revisions
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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 | ||
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 | ||
cad HKLIN1 temp.mtz HKLOUT | cad HKLIN1 temp.mtz HKLOUT XDS_ASCII.mtz<<EOF | ||
LABIN FILE 1 E1=FP E2=SIGFP E3=DANO E4=SIGDANO | LABIN FILE 1 E1=FP E2=SIGFP E3=DANO E4=SIGDANO | ||
LABOUT FILE 1 E1=FP E2=SIGFP E3= | LABOUT FILE 1 E1=FP E2=SIGFP E3=DANO E4=SIGDANO | ||
END | END | ||
EOF | EOF | ||
''More to come'' | ''More to come'' | ||
Revision as of 18:02, 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 might thus 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