Gaussdal Node

The Gaussdal node is for treating molecule data retrieved from a SQL query in a Gaussdal database. The node is yet highly experimental, so use it at your own risk. Also, the documentation for the node will be improved during the next releases. To use this node one must connect the input to the Gaussdal node and then run the diagram. The input should be Gaussdal files with molecule data consisting of x- y- and z-coordinates, molecule id's and atomic numbers. Other attributes may also be provided, but is not mandatory. Also, a mapping matrix can be set on the ''molecule_mapping'' input port, giving information on which atom in which molecule is to be mapped to each other.

Figure 4.5: Gaussdal molecule mapper dialog
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\includegraphics[scale=0.8]{gauss_dialog.eps}\end{center}\end{figure}

In the dialog of figure 4.5, the user can set global and local variables, and choose mapping type. The different mapping options are:

The options in the ''File'' and ''Edit'' menu are not working yet, but will be fixed as soon as possible.


SciCraft Development Team