#set:bg_colour=gui.html.bg_colour
#set:font_colour=gui.html.font_colour
set:font_colour_code=#aaaaff
set:font_colour_bold=gui.html.highlight_colour
c:fuse
c:html.ItemState index* 0
c:html.ItemState index-home 1
c:html.ItemState tab* 2
c:lines 10
p:This tutorial will look at how to use the packing features in Olex2, in order to show how the molecules in a crystal structure interact with one another. The Sucrose example structure will first be loaded.
c:freeze(true)
c:reap 'DataDir()/samples/sucrose/sucrose.res'
c:spy.revert_to_original()
c:showQ a false
c:showQ b false
c:freeze(false)
p:First, click on the View tab toolbar.
h:tab-view
c:spy.demo.switch_tab_for_tutorials(view)
p:Next, click on the Symmetry Generation tool tab to show the available commands.
h:h2-symmetry-generation
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p:Now open the Packing tool tab.
h:h3-Packing
c:html.ItemState h3-packing 1
p:One tool for specifying how many repeating units to pack onto the screen is the Pack Radius slider. Slide it to the right to see more molecular units.
c:html.setbg(slidepackradius,red)
c:html.setvalue(slidepackradius,15)
c:html.setvalue(packradius,15)
c:html.setvalue(packradius,html.getvalue(slidepackradius))
c:pack html.getvalue(packradius)
c:refresh
p:In order to reduce this packed structure back down to a single unit again, first click on the Symmetry Tools tool tab.
c:html.ItemState h3-packing 2
h:h3-Symmetry-Tools
c:html.ItemState h3-symmetry-tools 1
p:Then click on Fuse, or just type the command 'fuse'. (This is a much-used line command.)
h:three-Fuse
c:fuse
c:refresh
p:To display the unit cell, type 'cell'. (The display can be switched off by typing 'cell' again.)
c:cell
c:refresh
p:To fill the unit cell now displayed, click Fill Unit Cell in the Packing tool tab, or type 'pack cell'.
c:html.ItemState h3-packing 1
c:pack cell
c:refresh
p:To display the structure out to the currently defined limits set for a, b, and c, click on Pack to limits or type 'pack'.
c:pack
c:refresh
p:Packed structures can be moved, rotated, and manipulated as normal molecular units. For example, here is the structure rotated 90 degrees about the x axis with the 'rota x 90' line command.
c:rota x 90
c:refresh
p:End of tutorial. Press 'Next' to repeat the tutorial or 'Cancel' to exit.