Interesting. I like the way it can all be done with integers. OK, now I
have it set that it IS identifying all true molecules, and in principle
it COULD be saving some information about which atoms were produced by
which symmetry operation. Problem is, doesn't it matter which order you
apply these (redundant) symmetry operations? How does that work? What's
the convention? Or would it be enough to be able to select
"symmetry-derived sets" without the assumption of order? - that is, I
guess it would just use the order presented in the file. BUT then I need
to know in exactly what order to apply LATT to SYMM. Right? Because I
basically have two loops: "loop through the symmetry operations" and
"for each symmetry operation, loop through the LATT
translations/inversions." So is there some precise order that is
dictated by convention here?
Also, does 3555 refer to a molecule in the chemical sense, or a set of
"primitive atoms"?
Bob
Rich wrote:
On 4-5-2006 17:35, Bob Hanson wrote:
Rich, and others interested,
This is in relation to http://www.stolaf.edu/people/hansonr/jmol/xtalx
[EMAIL PROTECTED] wrote:
> If I wanted to high-light (or restrict the visibilty) two molecules
> based on a particular pair of symmetry operations how would I do
> that?
>
1. How do "a pair" of symmetry operations fit into this?
Hi Bob,
Say I want to draw 3 cell's worth along the b axis (1 along a and c)
in a space group something like P21/c but I want the viewer to focus
on the molecules related by the two-fold screw only and not the plain
inversion-related operations, i.e. by x,1/2-y,1/2+z and
-x,1/2+y,1/2-z. I want to colour every molecule generated by these two
operations in the cells one colour or, perhaps, leave them alone and
color all the other molecules some dark colour.
2. How would you IMAGINE doing that?
select not symm 2555 -3585; color green #colours all molecules other
than those created by symmetry operators 2 to 3 in cells 1,1,1 to 1,3,1
Rich
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