I noticed a few things:
- when I run "supercell 2, 1, 1" I get another cell outline along the a
axis, but no atoms are shown in the second cell. Do I have to run another
command for them to show up?
- when I run the command again with other values for a, b, or c, nothing
changes. I would expect that running the sequence "supercell 2, 1, 1" and
then "supercell 2, 2, 1" would show me a 2x2x1 supercell at the end, but I
see only the 2x1x1 supercell.
On Wed, Apr 14, 2010 at 03:24, Thomas Holder <thomas@...:
> Hi Nick,
> I recently was playing with (aka learning) the crystallographic symmetry
> information in PDB files and now took your feature request as an
> exercise. See attached file, hope it does what you had in mind.
> On Mon, 2010-04-12 at 14:12 -0600, Nicolas Bock wrote:
> > It would be great if pymol had support for constructing and displaying
> > a supercell:
> > For data files that support crystallographic information, e.g. pdb,
> > pymol can already display the unit cell (show cell). It would be great
> > if one could easily display multiple copies of the unit cell, along
> > the lines of
> > supercell 1,1,2
> > where pymol would then copy the unit cell along the c-axis and display
> > 2 unit cells.
> > supercell 2,2,2
> > would display 2 copies along the a, b, and c axes, and display 8 unit
> > cells in total.
> > As a related request it would be great if pymol could construct a unit
> > cell in case the crystallographic information in the input file does
> > not exist. This could come in handy for instance when reading from
> > xyz. Maybe a command such as
> > construct_supercell a=10.2, b=10.2, c=15, alpha=90.0, beta=90,
> > gamma=90
> > would construct a cubic cell with dimensions axbxc.
> > Thanks,
> > nick