Among other things, Shurakai wrote:

> just a question. What do You think, is it somehow possible to create a 3
> dimesional electron density map from a single crystal x-ray measurement,
> using povray for the visualisation. Or would it be somehow possible to
> calculate a 3df file from a hkl file using fourier synthesis. It's
> possible to calculate 2 dimensional electron maps from the data during the
> structure refinement. But a 3 dimensional one ???

No idea, sorry. I have never worked with x-ray experiments, but I guess it 
should theoretically be possible to get the 3D density. If you can obtain 
the density values in a 2D grid, maybe you can combine several planes to 
get a 3D grid...

The images I've shown are from theoretical calculations, and the software 
already outputs a 3D-grid of density data, all that's needed is a format 
conversion.

-- 
light_source{9+9*x,1}camera{orthographic look_at(1-y)/4angle 30location
9/4-z*4}light_source{-9*z,1}union{box{.9-z.1+x clipped_by{plane{2+y-4*x
0}}}box{z-y-.1.1+z}box{-.1.1+x}box{.1z-.1}pigment{rgb<.8.2,1>}}//Jellby

Post a reply to this message