I've added this flag, but I don't know what to call it.
On 4/23/07, Bob Hanson <[EMAIL PROTECTED]> wrote:
> OK I see how to do this right now, and I'll see if I can set up a user
> flag for bonding the symmetry atoms. Actually, maybe in the case of
> mol2 files this should be automatic -- as I recall they are always
> packed or, to put it another way, we can't deal with the symmetry
> operators anyway, so we just call it "P1*".
>
> It is a nice application of the new "load append" capability.
> You can do it with the following:
>
> appendnew = false
> load t.mol2
> select *;translateselected {1/1 0 0}
> load append ""
>
> select *;translateselected {0 1/1 0}
> load append ""
>
> ...etc...
>
>
>
> On 4/23/07, Bob Hanson <[EMAIL PROTECTED]> wrote:
> > Well, let's see.
> >
> > I can display the molecules one at a time using:
> >
> > display molecule=1
> > display molecule=2
> >
> > etc.
> >
> > So that takes care of the no-symmetry issue.
> >
> > But you want to take this file and apply symmetry operators and
> > multiple unit cells, is that right?
> >
> > OK, the problem comes down to the fact that in general when you apply
> > symmetry operators it is quite common to have redundant operators.
> > BUT, am I correct that this kind of data is "prepacked" - that is,
> > only the translational operators are necessary? All the rotations and
> > reflections and such are already represented? No duplicate atom
> > positions if we just added translations?
> >
> > Bob
> >
>
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