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author | Thomas White <taw@physics.org> | 2010-10-26 14:58:37 +0200 |
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committer | Thomas White <taw@physics.org> | 2012-02-22 15:27:03 +0100 |
commit | 4888aba44e6de5ddf6b450c4fa1f411e18090d06 (patch) | |
tree | 91c8c8a414a0536c01a8df89559b9308b68b4b21 /doc/pattern_sim.txt | |
parent | 18e61c8671d72f56f6203fd49740e501cb53b784 (diff) |
Update docs (a bit)
Diffstat (limited to 'doc/pattern_sim.txt')
-rw-r--r-- | doc/pattern_sim.txt | 20 |
1 files changed, 20 insertions, 0 deletions
diff --git a/doc/pattern_sim.txt b/doc/pattern_sim.txt index e69de29b..f70123e1 100644 --- a/doc/pattern_sim.txt +++ b/doc/pattern_sim.txt @@ -0,0 +1,20 @@ +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 |