SURFIN
: Render 3D electron density isosurfaces
Authors: Doug du Boulay
Materials and Structures Laboratory, Tokyo Institute of
Technology, Nagatsuta, Midori-Ku, Yokohama Japan.
SURFIN is an OpenGL based subprogram intended for
viewing 3D electron density isosurfaces. It builds on the
togl library as a tcl/tk based interface to the
OpenGL library and incorporates a public domain version of
the "marching cubes" algorithm to identify isosurfaces from
gridded data.
SURFIN was cobbled togeather with chewing gum, as an
example program to prove that 3D rendering of isosurfaces
within the Xtal tcl/tk library infrastructure was possible.
As such it was a success. Unfortunately its functionality
leaves a great deal to be desired...
SURFIN renders the electron density contents of the
xtal
.map. The graphical
interface is a little misleading, in that a great deal of
the implied functionality has actually not been
implemented.
Currently contour lighting can be adjusted. The
desired contour levels and colours can be customized via a
tcl script file contained in the working directory. By
default some relative values are adopted to span the range
of the minimum and maximum difference electron
densities.
Currently there is no functionality for viewing and
manipulating atomic sites and bonds, lighting is basically
not implemented and surface normals are not calculated
correctly. Apart from that its perfect.
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