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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 |