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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
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+.\"
+.\" 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.