a modul of
Java Structure Viewer  
© Steffen Weber 1998

CAREWARE

see also JSV1.07
The Java Structure Viewer JSV supports PostScript output or direct printing (for WINDOWS) as well as VRML output, GIF and JPG output. It also calculates the Xray diffraction intensities from the asymmetric unit cell data. This Diffraction Viewer module XRDL allows the 3D/2D display of the calculated diffraction pattern.

 

XRDL - reciprocal space viewer
(standalone application)

requires the java interpreter JDK1.2 by ©Sun Microsystems

This program is also included in the JSV package.

This program is here available as a separate release although it is actually a modul of JSV. You may download it to view example files or write your own *.xrd files for viewing. It comes as a JAR file, which you have to download and extract on your harddisk. The basic feature is that XRDL allows real time rotations of the reciprocal lattice points (3D diffraction pattern) whereby you may switch to the Laue mode or simply watch the corresponding "0.layer" as in precession photographs or elecron diffraction patterns. The color and radii of the reflections may be chosen to be either uniform, ~F*F, ~F or ~ SQRT(F) where F is the structure factor.

The rotations are done by dragging the mouse (with pressed left/right mouse button) over the canvas, by using the cursor keys or by selecting a value from the menu.

Main Features

  • requires JDK1.2
  • 3D/2D X-ray diffraction patterns with real time rotation and layer scanning
  • imitate the 0.layer while rotating (corresponds to Precession photo or Electron diffraction pattern)
  • rotate the "crystal" while seeing the effect in a real time Laue simulation (transmission, backreflection)
  • various possibilities to modify color and radii of the reflections
  • reflection labels possible (hkl, Intensity, spacing, theta)
  • you may click at a reflection to set it as orientation vector (from menu OPTION)
  • output of PostSript and GIF (GIF routine by Jef Poskanzer, www.acme.com)
  • direct printing support under Windows/Solaris (raster image)
  • SWING user interface

How to get xrdl.jar

1.  download from NETSCAPE
PRESS  [SHIFT] and CLICK HERE here to download xrdl.jar
2. download from Microsoft Internet Explorer
Right Mouse Click here and choose "Save Target As.." to download xrdl.jar

Installation

1 download the file xrdl.jar (this is a JAR file,  Java's own compression format similar to TAR for UNIX)

2

put it in a directory on your hard disk
3 execute "jar  xvf  xrdl.jar"  from a DOS prompt, if you use Windows (you need to have JDK1.2 on your machine for the "jar" tool) This will create the directory XRDL and two subdirectories for the data files and this html file.
4 then read the README file for more information

Mac: Use SHIFT+CURSOR_KEY to rotate around x-axis, since you do not have a right mouse button.      

Performance : You need at least a 133 MHz CPU , I guess. On my 266 MHz Pentium II notebook it runs fine.

To Do : In later versions I might support various import formats, such as SHELX hkl files and so on.

File format

The *.xrd files look like this:

[xray] 1.54183
[cell] 2.47 2.47 6.93 1.5707 1.5707 2.0943
[text] Graphite
 0  0 -2 481.1457
 0  0  2 481.1457
-3  2 -2   2.6948
 3 -1  2   2.6948
 0  0  0

xray: the wavelength is used to calculate theta and spacings d as labels for the 3D mode (precession, electron diffraction). In the Laue mode the theta values are calculated from the orientation of a (hkl) plane and not from the given wavelength.

cell: a b c [Angstroem] alpha beta gamma [rad] !!!

text: any text you want to be displayed on screen and in the printout (1 line)

data: h k l Intensity

Note: The last reflection has to be "0 0 0" as a marker for the end of the data block !

Screen Shots

 

1) example: 3D display of full data set 947 reflections
   

2) example: scanning along [001], here [hk1] reflections in color code
 

3) example: Laue transmission