2QVO.xds: Difference between revisions
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(New page: ==XDS data reduction== This is a pared-down XDS.INP (obtained by egrep -v '^ *!' XDS.INP) based upon XDS-MARCDD.INP from the XDS distribution site - it has only those lines that are not ...) |
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FRACTION_OF_POLARIZATION=0.95 !default=0.5 for unpolarized beam | FRACTION_OF_POLARIZATION=0.95 !default=0.5 for unpolarized beam | ||
POLARIZATION_PLANE_NORMAL= 0.0 1.0 0.0 | POLARIZATION_PLANE_NORMAL= 0.0 1.0 0.0 | ||
SPACE_GROUP_NUMBER= | SPACE_GROUP_NUMBER=0 !0 for unknown crystals; cell constants are ignored. | ||
UNIT_CELL_CONSTANTS= 53 53 41 90 90 90 | UNIT_CELL_CONSTANTS= 53 53 41 90 90 90 | ||
FRIEDEL'S_LAW=FALSE !Default is TRUE. | FRIEDEL'S_LAW=FALSE !Default is TRUE. | ||
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WFAC1=1.5 !This controls the number of rejected MISFITS in CORRECT; a larger value leads to fewer rejections. | WFAC1=1.5 !This controls the number of rejected MISFITS in CORRECT; a larger value leads to fewer rejections. | ||
STRONG_PIXEL=6.0 !used by: COLSPOT | STRONG_PIXEL=6.0 !used by: COLSPOT | ||
The resulting output files are XYCORR.LP, INIT.LP, COLSPOT.LP, IDXREF.LP, DEFPIX.LP, INTEGRATE.LP and CORRECT.LP. Data files are XPARM.XDS (from IDXREF), GXPARM.XDS (from CORRECT), and the *.cbf files all of which can be downloaded from here. | |||
Revision as of 21:53, 8 November 2009
XDS data reduction
This is a pared-down XDS.INP (obtained by egrep -v '^ *!' XDS.INP) based upon XDS-MARCDD.INP from the XDS distribution site - it has only those lines that are not commented out. To arrive here, one takes the steps outlined in Tutorial(First_Steps):
DETECTOR=CCDCHESS MINIMUM_VALID_PIXEL_VALUE=1 OVERLOAD=65000 DIRECTION_OF_DETECTOR_X-AXIS= 1.0 0.0 0.0 DIRECTION_OF_DETECTOR_Y-AXIS= 0.0 1.0 0.0 TRUSTED_REGION=0.0 0.99 !Relative radii limiting trusted detector region MAXIMUM_NUMBER_OF_PROCESSORS=8!<25;ignored by single cpu version of xds JOB= XYCORR INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT ORGX=2000 ORGY=2048 !Detector origin (pixels)! numbers are rough estimates w/ adxv DETECTOR_DISTANCE= 125.0 !(mm) ROTATION_AXIS= 1.0 0.0 0.0 OSCILLATION_RANGE=1.0 !degrees (>0) X-RAY_WAVELENGTH=1.9 !Angstroem INCIDENT_BEAM_DIRECTION=0.0 0.0 1.0 FRACTION_OF_POLARIZATION=0.95 !default=0.5 for unpolarized beam POLARIZATION_PLANE_NORMAL= 0.0 1.0 0.0 SPACE_GROUP_NUMBER=0 !0 for unknown crystals; cell constants are ignored. UNIT_CELL_CONSTANTS= 53 53 41 90 90 90 FRIEDEL'S_LAW=FALSE !Default is TRUE. NAME_TEMPLATE_OF_DATA_FRAMES=../../g/040707-8_2_2_1.???? ! TIFF DATA_RANGE=1 360 !Numbers of first and last data image collected BACKGROUND_RANGE=1 5 !Numbers of first and last data image for background SPOT_RANGE=1 180 !First and last data image number for finding spots REFINE(IDXREF)=BEAM AXIS ORIENTATION CELL DISTANCE REFINE(INTEGRATE)=DISTANCE BEAM ORIENTATION CELL !AXIS REFINE(CORRECT)=DISTANCE BEAM ORIENTATION CELL AXIS VALUE_RANGE_FOR_TRUSTED_DETECTOR_PIXELS= 6000 30000 !Used by DEFPIX for excluding shaded parts of the detector. INCLUDE_RESOLUTION_RANGE=50.0 2.5 !Angstroem; used by DEFPIX,INTEGRATE,CORRECT MINIMUM_ZETA=0.1 !Defines width of 'blind region' (XPLAN,INTEGRATE,CORRECT) WFAC1=1.5 !This controls the number of rejected MISFITS in CORRECT; a larger value leads to fewer rejections. STRONG_PIXEL=6.0 !used by: COLSPOT
The resulting output files are XYCORR.LP, INIT.LP, COLSPOT.LP, IDXREF.LP, DEFPIX.LP, INTEGRATE.LP and CORRECT.LP. Data files are XPARM.XDS (from IDXREF), GXPARM.XDS (from CORRECT), and the *.cbf files all of which can be downloaded from here.