Working with cubes


     These buttons and textboxes allow visualization and performing operations with cubes:

Show isosurface                Draws the isosurface of current cube;

Both-signed                      If pressed, two isosurfaces will be rendered on the image, with positive and negative contour values;

Contour value                   Defines the boundary value which outlines current isosurface;

Style                                 Allows the style of current isosurface to be changed. In the window that opens, the color of both the positive and negative isosurfaces can be altered by selecting "+ color" and "- color"

Map other                         If two or more cubes are present, this textbox allows the isosurface of current cube to be colored by the values of another cube;

Show mapped spheres      Renders spheres around each atom colored by the value of current cube (the sizes of the spheres are proportional to van-der-Waals radii);

Scale                                Scales the sizes of mapped spheres;

Show mapped plane          Renders a plane colored by the value of current cube;

Plane position                    Allows the position and orientation of the mapped plane to be specified;

Values range                     Defines the interval of values in which the points of isosurfaces, mapped spheres and mapped planes are colored (from blue to red);

Keep this surface              Saves the current isosurface so one can render another isosurface at the same time (the parameters of saved isosurface cannot be changed);

Clear all                            Clears all saved isosurfaces;

Hide atoms                       If pressed, all atoms and bonds become invisible;

Load atoms from file         This button is enabled if no atomic coordinates have been present in cube file. This button allows atoms to be read from a specified file for current cube;

Add cube                          Opens another cube file and adds the data from it to current cubes list (it allows different cubes to be compared or cube operations to be performed);

Operations                        Allows different cube operations (addition, production, etc) to be performed with the available cubes. The result of an operation will appear as an additional cube in the list. At the moment Chemcraft can only perform operations with cubes equal in size and coordinates (multiple cubes which are equal can be obtained with Gaussian by explicitly specifying their size and origin, or if these are different molecular orbitals in one file).

See also: Obtaining isusurfaces of properties other than molecular orbitals.