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Structure rendering

The cell structure can be visualized as soon as one creates the file <structure_file> described above. Then one has to create just one additional file, let's call it rendering-file, defining a few variables as in the examples produced below :
Rendering_Radii=[0.5,0.6,0.7 ]
colors=[ [0.0,0.0,1.0], [1.0,0.0,0.0], [0.0,0.5,0.0] ]
nneig=[1,1,1]

the Rendering_Radii are the visualised sphere radii for the atomic species defined in <structure_file>. The colors are defined as RGB triplets, $1.0$ being the brightest value. The variable $nneig$ specifies how many times the unit cell has to be repeated in $x,y,z$ directions, $[0,0,0]$ meaning just the central one. For example, $[1,1,1]$ specifies a range spanning from $-1$ to $+1$ for each direction. The display window can be popped up using the following command :

<pymol.com>  structureRendering.py <rendering-file-name> \
   <structure_file-name>

where pymol.com is the $pymol$ interpreter.

The example given in the test_OP directory ( binary distribution ) can be runned using the openPhonon wrapper in the following way :

openphonon structureRendering.py render preparationinput



Alessandro Mirone 2003-11-17