Re: [Discus-talk] calculate a DP along a particular zone axis

[<rei...@fa...>]

Hello Alexandra,

DISCUS can calculate a zone axis pattern but the terminology that I use is slightly
different. Instead of the zone axis, the user should specify three points within the
reciprocal layer that you wish to calculate.

As an example, if you want to calculate the zero layer in the [001] zone axis, these
would be points [001](hkl)=0. Suitable points to define the layer might be:
hkl: -4,+4,0   ... to +4,+4,0
hkl: -4,-4,0   ... to +4,-4,0
in Discus I refer to these by their "status" as corner:
 upper left      upper right
 lower left      lower right
and a short macro woulod be:
fourier
   electron
   ll   -4.00, -4.00, 0.00
   lr    4.00, -4.00, 0.00
   ul   -4.00,  4.00, 0.00
   na  81
   no  81
   abs  h
   ord  k
   show
   run
exit
output
   outf  zone_001.intensity
   value intensity
   form stan
   run
exit

To compile the Nexus library with Linux, I needed to add a patch, I'll
have to look up how I did that.

Best
Reinhard Neder




> Hello,
>
> I am using the newest version of DISCUS (Diffuse-5.2.1-win64). Is there
> a way to calculate a diffraction pattern along a particular zone axis? I
> am working with electron diffraction and I am interested in comparing
> the calculated pattern with the experimental one (which is along a
> particular zone axis).
>
> Also, I know this is a long shot but I've been trying to enable the
> nexus support with no success. When I try to compile the NeXus library
> with F90 binding I get a segmentation fault. All other bindings for C,
> C++, F77 seem to compile just fine. Any suggestions are welcomed. I
> tried this on Ubuntu in VirtualBox since with Cygwin I encountered a lot
> of errors even when trying to compile the pgplot library.
>
> Thank you in advance.
> Best regards,
> Alexandra
>
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-- 
Prof. Dr. Reinhard Neder
Kristallographie und Strukturphysik
Universität Erlangen
Staudtststr. 3; 91058 Erlangen
tel. +49-9131-8525191
fax  +49-9131-8525182