On 04/08/10 11:50, Ingo P. Korndoerfer wrote:
> i was struggling with a detail yesterday and haven't really gotten
> anywhere (well yes, i have done it another way, now, but still think
> it should work as i describe below).
>
> when i click on a symmetry mate, coots shows me the symmetry operators
> applied to generate this one,
>
> in my case like
>
> [-X+1/2,Y+1/2,-Z (-1 -1 -1)] (or so, from memory)
>
> now i tried to use this symmetry operator to generate a new molecule.
>
> it would apply the first part, but completely ignore the second part.
> that is fine, since the funny translation term in ()
> ... well ... i can see coot could possibly not handle that.
>
> but then i also tried
>
> -X-1/2,Y-1/2,-Z-1
>
Yes, that is exactly what you are supposed to do.
> and that would not make any difference.
>
That is a bug then :-(, sorry.
Yes, I can reproduce.
> so before trying much more, could anybody confirm to me, that really, i
> should be able to simply copy the symmetry operator coot shows me, when
> i click on a symmetry mate and use it AS IS, to GENERATE that symmetry
> mate, or at least confirm, that my second approach was not completely off.
>
> or, if not, would it be conceivable to have coot show exactly what i
> need to input to generate this mate, or vice versa,
> interpret it's own output correctly.
>
> or would it be conceivable, that rather then entering a symmetry
> operator, i would simply click on the symmetry mate that i would like to
> generate and it
> fills in the proper operator for me ?
>
File -> Save symmetry coordinates should do that
You'll need to then File -> Read coordinates, sightly inelegant.
(I suspect that this might have been the other way)
Paul.
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