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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 [http://journals.iucr.org/d/issues/2012/05/00/tz5002/index.html Krojer and | 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 [http://journals.iucr.org/d/issues/2012/05/00/tz5002/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: | ||
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Note: another program to work with those multi-record MTZ files is [http://www.ccp4.ac.uk/dist/html/reindex.html REINDEX]. | Note: another program to work with those multi-record MTZ files is [http://www.ccp4.ac.uk/dist/html/reindex.html REINDEX]. | ||
== Using | == Using truncate == | ||
#!/bin/csh -f | #!/bin/csh -f | ||
truncate hklin junk_scaled.mtz \ | truncate hklin junk_scaled.mtz \ | ||
hklout junk_truncated.mtz <<end-trunc | hklout junk_truncated.mtz <<end-trunc | ||
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end-trunc | end-trunc | ||
In this way one gets the well-known | In this way one gets the well-known output of [http://www.ccp4.ac.uk/html/truncate.html TRUNCATE], and the MTZ file junk_truncated.mtz . | ||
== See also == | == See also == | ||
[[XDSCONV]] to get the MTZ file directly (i.e. | [[XDSCONV]] to get the MTZ file directly (i.e. the usual way) |