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author | Thomas White <taw@physics.org> | 2011-06-16 17:53:28 +0200 |
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committer | Thomas White <taw@physics.org> | 2012-02-22 15:27:28 +0100 |
commit | 34b21127ea75e6a714a6c04a09f226180b2eb541 (patch) | |
tree | db5d75b4365cbbda4728f0d512d24abcdd3ece88 /doc/pattern_sim.txt | |
parent | aa4d05d94275baa8c87acc6343a23d16f1877b24 (diff) |
Move documentation to manpages
Diffstat (limited to 'doc/pattern_sim.txt')
-rw-r--r-- | doc/pattern_sim.txt | 27 |
1 files changed, 0 insertions, 27 deletions
diff --git a/doc/pattern_sim.txt b/doc/pattern_sim.txt deleted file mode 100644 index cbbcb749..00000000 --- a/doc/pattern_sim.txt +++ /dev/null @@ -1,27 +0,0 @@ -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. |