From: Robert H. <ha...@st...> - 2010-09-24 12:38:44
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On Fri, Sep 24, 2010 at 6:41 AM, P.Canepa <pc...@ke...> wrote: > Ok there are many of those. > > What I would like to have is one command which expand the cell, position > and particularly the cell parameters. > > The problem is not Jmol itself. The problem is when I want to export the > supercell with the right number of atoms and especially the right cell > parameter. > > But what is preventing you from just doing that right now? What do you mean "export the supercell with the right number of atoms"? You can always select, for example, select cell >= 555 and cell <= 777 That selects a specific supercell. And the "right" cell parameter can be calculated very easily, I think. If all you need is an export format, that would be far easier to set up. I really want to know exactly what you want to do before I go into this further. Then we can set it up. Bob > GDIS, moldraw , XCrysDEN. You can also create those with CRYSTAL, CASTEP > etc.... > > > > Thanks. > -- > Please consider the environment before printing this e-mail. > > Pieremanuele Canepa > Room 104 > Functional Material Group > School of Physical Sciences, Ingram Building, > University of Kent, Canterbury, Kent, > CT2 7NH > United Kingdom > > e-mail: pc...@ke... > mobile: +44 (0) 7772-9756456 > ----------------------------------------------------------- > ________________________________________ > From: Robert Hanson [ha...@st...] > Sent: Friday, September 24, 2010 12:05 PM > To: jmo...@li... > Subject: Re: [Jmol-developers] supercell option > > Piero, > > I need you to be clear about WHY you want this supercell option. > > Right now Jmol allows visualization of a supercell in a traditional, > standard way -- by allowing you to load multiples of the unit cell, > including multiples of the primitive cell. > > Can you tell me what you would like to do that Jmol can't do already? > > If it is a matter of coordinates, you could always define properties > property_sx, property_sy, and property_sz for all the atoms that sets the > "fractional" coordinates to whatever you desire. > > {*}.property_sx = (for i; {*};i.fx/10) > {*}.property_sy = (for i; {*};i.fy/10) > {*}.property_sz = (for i; {*};i.fz/10) > > If it is in relation to display, you could always just create your own > "unit supercell" using the DRAW command. > > draw scx {0 0 0} {10/1 0 0} > draw scy {0 0 0} {0 10/1 0} > draw scz {0 0 0} {0 0 10/1} > > etc., and you can turn these on and off as a set: > > draw sc* off > draw sc* on > > If it is in relation to axes, you can always scale those (though maybe not > independently; but we could fix that). > > axes scale 10 > > All of this could be put into functions in a nice little "macro" package > that you could call up whenever you need to do this. > > Is there something else you are wanting to do with this supercell idea? > > Also, can you point me to other software that does what you are suggesting > we do? > > Thanks, > > Bob > > > > ------------------------------------------------------------------------------ > Nokia and AT&T present the 2010 Calling All Innovators-North America > contest > Create new apps & games for the Nokia N8 for consumers in U.S. and Canada > $10 million total in prizes - $4M cash, 500 devices, nearly $6M in > marketing > Develop with Nokia Qt SDK, Web Runtime, or Java and Publish to Ovi Store > http://p.sf.net/sfu/nokia-dev2dev > _______________________________________________ > Jmol-developers mailing list > Jmo...@li... > https://lists.sourceforge.net/lists/listinfo/jmol-developers > -- Robert M. Hanson Professor of Chemistry St. Olaf College 1520 St. Olaf Ave. Northfield, MN 55057 http://www.stolaf.edu/people/hansonr phone: 507-786-3107 If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 |