Managing Gaussian Cube Files


Jamberoo can manage Gaussian cube files using Manage Gaussian Cubes Dialog:

To load a new Gaussian cube file press "Load Cube" button which will open an Open Gaussian Cube File Dialog:

Select cube file and press "Open" button. Jamberoo parses cube file

and shows its contents

For drawing isosurfaces Jamberoo uses the default isovalue of 0.02 for the molecular orbit coefficients and isovalues of 0.004 for the densities and electrostatic potential. User can override default values in the Isovalue ComboBox. In the case of the molecular orbit coefficients and electrostatic potential volumetric data can take both positive and negative values, so by default Jamberoo draws two isosurfaces, for isovalue and -isovalue. This behaviour can be controlled with the "Use Opposite Value as well" checkbox.

To start to draw isosurfaces either a single cube or multiple ones can be selected.

If we want to draw an isosurface for a single cube we need to click on it first and then press the "Create Isosurface" button

The resulted isosurfaces for both isovalue (red color) and -isovalue (blue color) will appear in the Main Window:

Also, we can select several cubes to draw isosurfaces:

All resulted isosurfaces will be shown in the Main Window:

See Managing Graphics Objects on how to handle multiple isosurfaces on the screen.


Send all questions, suggestions and comments to Vlad (vvv900@gmail.com)

Dr. Vladislav Vasilyev

Supercomputer Facility,

The Australian National University,

Canberra, ACT, 0200, Australia


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