[Jmol-developers] Initial .cube file isosurface support

[Miguel <mi...@jm...>]

I have checked in code that provides support for isosurfaces from gaussia=
n
.cube files

The 'load' command only reads the atoms.

If you want to read the volumetric/scalar field data then you must use th=
e
'isosurface' command

The generic command name is 'isosurface'
Functionality is very similar to 'pmesh'

isosurface <arguments>

all arguments are optional ... but use combinations that make sense

NAME
----
an optional alphanumeric identifier used to identify this surface

cutoff
------
floating point value used as isosurface cutoff. If cutoff is positive the=
n
values >=3D cutoff are inside. If cutoff is negative then values <=3D cut=
off
are inside. Default is currently 0.02

dots =7C nodots
-------------
turn on/off display of dots at the points. defaults to nodots

mesh =7C nomesh
-------------
turn on/off display of the triangular mesh. defaults to nomesh

fill =7C nofill
-------------
turn on/off filling of the surface. defaults to fill

=22path/to/filename.cube=22
-----------------------
path name to your gaussian .cube file. This *must* be in double quotes (a=
s
with the pmesh command).

on =7C off
--------
Turns on/off the display of the surface


Notes:

Generally, if a name is provided then the command only applies to that
particular isosurface. If no name is provided then it applies to all the
isosurfaces.


color isosurface =7Btranslucent=7Copaque=7D <colorValue>

the combination of opaque, translucent, mesh, and dots gives flexibility
in showing multiple layers and/or surfaces of different types around the
same molecule.



Miguel