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diff --git a/doc/man/pattern_sim.1 b/doc/man/pattern_sim.1 new file mode 100644 index 00000000..d53aeae5 --- /dev/null +++ b/doc/man/pattern_sim.1 @@ -0,0 +1,36 @@ +.\" +.\" pattern_sim man page +.\" +.\" (c) 2009-2011 Thomas White <taw@physics.org> +.\" +.\" Part of CrystFEL - crystallography with a FEL +.\" + +.TH PATTERN\_SIM 1 +.SH NAME +pattern\_sim \- Simulation of nanocrystallographic diffraction patterns +.SH SYNOPSIS +.PP +.B pattern\_sim +[options] + +.SH DESCRIPTION + +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 + +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 + +Please be sure to read the "Note about Unit Cell Settings" in the documentation +for indexamajig. |