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Optimisation: Difference between revisions
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→Re-INTEGATEing with the refined geometry
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cp GXPARM.XDS XPARM.XDS | cp GXPARM.XDS XPARM.XDS | ||
mv CORRECT.LP CORRECT.LP.old | mv CORRECT.LP CORRECT.LP.old | ||
egrep -v 'JOB|REIDX' XDS.INP > XDS.INP.new | |||
echo "! JOB=XYCORR INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT" > XDS.INP | |||
and re-run the INTEGRATE and CORRECT steps. This has the advantage that the refined geometry parameters (from CORRECT) are recycled into INTEGRATE, which sometimes leads to better R-factors. | echo "JOB=INTEGRATE CORRECT" >> XDS.INP | ||
cat XDS.INP.new >> XDS.INP | |||
and thereby re-run the INTEGRATE and CORRECT steps. This has the advantage that the refined geometry parameters (from CORRECT) are recycled into INTEGRATE, which sometimes leads to better R-factors. | |||
=== Wilson outliers (aliens) === | === Wilson outliers (aliens) === | ||