2,652
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3CSL: Difference between revisions
→Scaling
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This is XSCALE.INP - we don't try anything fancy: | This is XSCALE.INP - we don't try anything fancy: | ||
OUTPUT_FILE=hr.ahkl | OUTPUT_FILE=hr.ahkl | ||
INPUT_FILE=../xds.hr1/XDS_ASCII.HKL | INPUT_FILE=../xds.hr1/XDS_ASCII.HKL | ||
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OUTPUT_FILE=ip.ahkl | OUTPUT_FILE=ip.ahkl | ||
INPUT_FILE=../xds.ip/XDS_ASCII.HKL | INPUT_FILE=../xds.ip/XDS_ASCII.HKL | ||
and this is an excerpt from XSCALE.LP: | and this is an excerpt from XSCALE.LP: | ||
CORRELATIONS BETWEEN INPUT DATA SETS AFTER CORRECTIONS | CORRELATIONS BETWEEN INPUT DATA SETS AFTER CORRECTIONS | ||
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1 3 36555 0.985 0.9971 0.2041 | 1 3 36555 0.985 0.9971 0.2041 | ||
2 3 35630 0.989 1.0038 -0.0116 | 2 3 35630 0.989 1.0038 -0.0116 | ||
These correlations are worse than what I like to see from MAD datasets. | These correlations are worse than what I like to see from MAD datasets. One might think that some of the badness is maybe due to the fact that we used an unrealistic high-resolution limit, but if we use INCLUDE_RESOLUTION_RANGE=50 32 (this has to given three times, after each of the INPUT_FILE lines) the correlations are exactly the same. | ||
The file further reports CHI^2-VALUE OF FIT OF CORRECTION FACTORS around 1.15 which indicates that the scaling model is not entirely adequate, but it is unclear what to change, so we leave it at that (we could use STRICT_ABSORPTION_CORRECTION=TRUE to bring the number closer to 1). | The file further reports CHI^2-VALUE OF FIT OF CORRECTION FACTORS around 1.15 which indicates that the scaling model is not entirely adequate, but it is unclear what to change, so we leave it at that (we could use STRICT_ABSORPTION_CORRECTION=TRUE to bring the number closer to 1). | ||
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6.151E+00 6.548E-04 15.76 16.97 ../xds.ip/XDS_ASCII.HKL | 6.151E+00 6.548E-04 15.76 16.97 ../xds.ip/XDS_ASCII.HKL | ||
which says that the high-remote indeed scales best of the three datasets, and the peak the worst. | which says that the high-remote indeed scales best of the three datasets, and the peak the worst. | ||
As an example, this is the output for high-remote - not too impressing! | |||
****************************************************************************** | ****************************************************************************** | ||
STATISTICS OF SCALED OUTPUT DATA SET : hr.ahkl | STATISTICS OF SCALED OUTPUT DATA SET : hr.ahkl | ||
FILE TYPE: XDS_ASCII MERGE=FALSE FRIEDEL'S_LAW=FALSE | FILE TYPE: XDS_ASCII MERGE=FALSE FRIEDEL'S_LAW=FALSE | ||
450 OUT OF 419653 REFLECTIONS REJECTED | 450 OUT OF 419653 REFLECTIONS REJECTED | ||
419203 REFLECTIONS ON OUTPUT FILE | 419203 REFLECTIONS ON OUTPUT FILE | ||
****************************************************************************** | ****************************************************************************** | ||