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.
