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Scaling with SCALA (or better: aimless): Difference between revisions
Scaling with SCALA (or better: aimless) (view source)
Revision as of 13:41, 24 November 2021
, 24 November 2021→How to switch off scaling in CORRECT
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CORRECTIONS= | CORRECTIONS= | ||
NBATCH=1 | NBATCH=1 | ||
in [[XDS.INP]]. MINIMUM_I/SIGMA=50 prevents the sigmas from being adjusted. This also prevents outlier rejection and geometry refinement. Since the latter may be desired it would be most appropriate to use MINIMUM_I/SIGMA=50 only after [[Optimization]] (re-cycling of GXPARM.XDS to XPARM.XDS). Prevention of outlier rejection would be also obtained by using (e.g.) WFAC1=2. NBATCH=1 removes any basic scaling done by CORRECT (as referred to by [ | in [[XDS.INP]]. MINIMUM_I/SIGMA=50 prevents the sigmas from being adjusted. This also prevents outlier rejection and geometry refinement. Since the latter may be desired it would be most appropriate to use MINIMUM_I/SIGMA=50 only after [[Optimization]] (re-cycling of GXPARM.XDS to XPARM.XDS). Prevention of outlier rejection would be also obtained by using (e.g.) WFAC1=2. NBATCH=1 removes any basic scaling done by CORRECT (as referred to by [https://journals.iucr.org/s/issues/2011/03/00/xh5026/index.html Krojer and von Delft]). | ||
A good option might be to make CORRECT only do MODULATION correction since this is not easily available in SCALA: | A good option might be to make CORRECT only do MODULATION correction since this is not easily available in SCALA: | ||