Xdsconv: Difference between revisions
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[http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xdsconv_parameters.html XDSCONV] is the conversion program of the [[XDS]] suite. | [http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xdsconv_parameters.html XDSCONV] is the conversion program of the [[XDS]] suite. | ||
Possible output formats are SHELX, CNS, | 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 | A typical input file XDSCONV.INP might look like |
Revision as of 16:42, 5 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
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.