Using Sublist Filters

Sublist filters are a means of limiting the visible rows within the Atom List Editor to a manageable number for large molecules. They are defined by means of a dialog reached with the Atom List Editor’s Rows=>Sublist Filters menu path, illustrated below.

ed_aed_sublist.tif
Creating Sublist Filters

This dialog allows you to create and apply sublist filters which are used to limit the rows which are displayed within the Atom List Editor. In this case, we apply two filters in succession: Filter 1 selects atoms in the High ONIOM layer, and Filter 2 selects oxygen and nitrogen atoms within that subset.

To use the facility, you must first create a filter using the New Filter button. Filters are always named Filter n and cannot be renamed. The filter is defined using items from within the Criteria list; the popup menu displays the available categories of criteria items. In the figure, we are using the ONIOM category to define Filter 1. Select one or more criteria from the list and then use the > button to move them to the selected filter. Although we have not done so in the example, items from different Criteria categories can be combined with the same filter.

The >> button will similarly move all items within the list. Items can be removed from filters using the < and << items, to remove the selected item and all items (respectively). An entire filter is removed with the Remove Filter button.

Criteria within filters are combined with an OR logic: any atom matching any criterion will be displayed (or not, according to the settings on the Atom List Editor’s Rows=>Sublist submenu). Filters are activated and deactivated by selecting/deselecting the check box to the left of their name. When only a single filter is active, all atoms matching that filter are affected. When more than one filter is active, then all active filters are applied in series, in the order in which they are listed within the dialog, according to an AND logic. For example, Filter 2 is applied only to the matching atoms remaining after applying Filter 1. Subsequent filters will never enlarge the selection resulting from a previous filter, but rather only filter it further.

The available Criteria categories are:

Filters are specific to individual molecule groups, and they do not persist across different sessions for the corresponding input file. In other words, if you close and reopen the input file or if you exit and restart GaussView, current filters are lost.