Re: [Jmol-developers] supercell option

[Robert H. <ha...@st...>]

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