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authorThomas White <taw@physics.org>2011-06-16 17:53:28 +0200
committerThomas White <taw@physics.org>2012-02-22 15:27:28 +0100
commit34b21127ea75e6a714a6c04a09f226180b2eb541 (patch)
treedb5d75b4365cbbda4728f0d512d24abcdd3ece88 /doc/pattern_sim.txt
parentaa4d05d94275baa8c87acc6343a23d16f1877b24 (diff)
Move documentation to manpages
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-pattern_sim does not know about symmetry, so your input reflection list
-(give with "-i") must be expanded. You can do this with:
-
-$ get_hkl -i myfile.hkl -o output.hkl -y mypointgroup -e 1
-
-
-
-The symmetry of the molecular model (the space group)
------------------------------------------------------
-
-get_hkl does not currently understand symmetry, which means you'll have to
-expand any molecular model (the PDB) out to P1 to get the correct results. You
-can achieve that, for example, by loading it into Mercury, turning on "Packing"
-and re-saving. Alternatively, you can do this using CCP4 with a command like:
-
-$ echo symgen P63 | pdbset xyzin model.pdb xyzout model-P1.pdb
-
-While on this subject, you might also want to include hydrogens in the model
-using something like:
-$ echo HYDROGENS APPEND | hgen xyzin model.pdb xyzout model-with-H.pdb
-
-
-A Note about Unit Cell Settings
--------------------------------
-
-Please be sure to read the "Note about Unit Cell Settings" in the documentation
-for indexamajig.