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Centroids Panel |
The Centroids panel allows you to place a dummy atom at the centroid of a group of atoms. This dummy atom can then be retyped or used in measurements or other analyses. Once the dummy atom has been created it has no special properties and does not remain at the centroid position of the defining atoms if they are moved.
To open the Centroids panel, you can:
Choose Edit → Centroids in the main window.
This panel is dockable, so it opens by default in the Workspace. You can change this behavior in the Preferences panel, under General – Panels.
To create a centroid atom, you must specify the atoms that define the centroid. Use the standard picking controls in the Define atoms to define centroid section to select the atoms. Once the atoms have been defined, click Create Centroid Atom. An atom is placed at the centroid. The dummy atom is colored green, and has atom type Du.
To delete a centroid atom, delete it the same way any other atom is deleted.
To define another centroid atom, click Delete All to clear the list before selecting atoms for the new centroid.
When you pick atoms, they are listed in this text area.
These buttons can be used to delete individual atoms from the list or to delete all atoms from the list. To delete an individual atom, select the atom in the list and click Delete. If markers are displayed, the marker is deleted as well. To delete all atoms, click Delete All.
The standard picking controls in this section allow you to select atoms to define the centroid. The Pick option is selected when you first open the panel.
When selected, the atoms that are selected to define the centroid are marked in the Workspace.
Click this button to create the centroid atom.
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