Scaling with SCALA (or better: aimless): Difference between revisions

Scaling with SCALA (or better: aimless) (view source)

Revision as of 16:42, 23 June 2012

914 bytes removed , 23 June 2012

→‎Using combat

Kay

Bureaucrats

2,684

edits

@@ Line 38: / Line 38: @@
 Note: another program to work with those multi-record MTZ files is [http://www.ccp4.ac.uk/dist/html/reindex.html REINDEX].
-== Using combat ==
+== Using truncate ==
 An example script (contributed by Clemens Vonrhein) to convert XDS_ASCII.HKL into a [http://www.ccp4.ac.uk CCP4] multi-record MTZ file is:
   #!/bin/csh -f
- #
- # Scale data from XDS
- #
- combat hklin XDS_ASCII.HKL hklout junk.mtz << end-combat
- MONITOR 10000
- INPUT XDSASCII
- ADDBATCH 200             # optional: modify batch numbers
- TITLE   Test combat
- NAME PROJECT myproject CRYSTAL mycrystal DATASET native
- END
- end-combat
- sortmtz hklout junk_sort.mtz  << end-sort
- H K L M/ISYM BATCH I SIGI
- junk.mtz
- end-sort
- scala hklin junk_sort.mtz hklout junk_scaled.mtz << end-scala
- # scale using default parameters
- run 1 batch 1 to 1000
- scales rotation spacing 5 bfactor off
- # if xds wouldn't have already scaled the data, e.g.
- # scales rotation spacing 5  secondary 4  bfactor on   brotation  spacing 20
- # would be more appropriate (this is what "quickscale" in iMosflm does)
- anomalous on
- end-scala
   truncate  hklin  junk_scaled.mtz \
             hklout junk_truncated.mtz <<end-trunc
@@ Line 77: / Line 50: @@
   end-trunc
-In this way one gets the well-known outputs of [http://www.ccp4.ac.uk/html/scala.html SCALA] and [http://www.ccp4.ac.uk/html/truncate.html TRUNCATE], and the MTZ file junk_truncated.mtz .
+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 .
-[http://www.ccp4.ac.uk/dist/html/combat.html COMBAT] doesn't seem to write complete and accurate headers.
 == See also ==
 [[XDSCONV]] to get the MTZ file directly (i.e. circumventing SCALA)