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Optimisation: Difference between revisions
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→Re-INTEGATEing with the correct spacegroup and refined geometry
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echo "JOB=INTEGRATE CORRECT" >> XDS.INP | echo "JOB=INTEGRATE CORRECT" >> XDS.INP | ||
cat XDS.INP.new >> XDS.INP | cat XDS.INP.new >> XDS.INP | ||
xds_par | |||
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. It also results in the spacegroup's restraints on the unit cell parameters being used for the prediction of spot positions; these are therefore slightly more accurate. | 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. It also results in the spacegroup's restraints on the unit cell parameters being used for the prediction of spot positions; these are therefore slightly more accurate. | ||