Hi Thomas,
thanks!
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.
Thanks again,
nick
On Wed, Apr 14, 2010 at 03:24, Thomas Holder <tho...@thomas-holder.de>wrote:
> 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.
>
> Cheers,
> Thomas
>
> 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
>
------------------------------------------------------------------------------
Download Intel® Parallel Studio Eval
Try the new software tools for yourself. Speed compiling, find bugs
proactively, and fine-tune applications for parallel performance.
See why Intel Parallel Studio got high marks during beta.
http://p.sf.net/sfu/intel-sw-dev
_______________________________________________
PyMOL-users mailing list (PyMOL-users@lists.sourceforge.net)
Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users
Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net
