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Entry Selection and Inclusion |
In Maestro selection and inclusion are different concepts.
Selection is done on a row in the Project Table. When you select a row, the row is highlighted in a different color. Selection works in the same way and has the same meaning as selection in tables in most graphical user interfaces. A selection forms the basis for most of the operations in the Project Table. For operations on large numbers of entries first you select all of the rows to operate upon, then you specify the action.
Inclusion is the action of displaying an entry in the Workspace. The inclusion state is specified by the icon in the In column of the Project Table. The icon indicates whether the entry is included into, excluded from, or fixed in the Workspace.
Clicking on a row selects that row. Clicking in the In column changes that row's inclusion state. Selecting a row (entry) does NOT change its inclusion state.
Entries can be selected and deselected directly from the Project Table in the following ways:
To select one entry and deselect all others, click in the Row column for the entry.
To select or deselect one row without affecting others, hold down the Ctrl key and click ("control-click") in the Row column for the entry.
To select a contiguous range of entries, click in the Row column for the first entry in the range, hold down the Shift key and click ("shift-click") in the Row column for the last entry in the range.
If the entry is not selected, you can click anywhere in the row except the In column to select it. However, if the entry is selected, clicking in any column other than the Row column or the In column starts Edit mode for the table cell. It is therefore recommended to always use the Row column when selecting entries.
There are several other ways of including entries that meet certain criteria:
To select all entries, choose Select → All, or press Ctrl+A (⌘A).
To clear the selection (deselect all entries), choose Select → None, or press Ctrl+U (⌘U).
To invert the selection (select unselected entries, deselect selected entries), choose Select → Invert.
To select all the entries in an entry group, click the entry group row. Control-click a group row to add the group entries to the selection or remove the group entries from the selection.
To select entries whose structures match a SMARTS pattern, choose Select → By SMARTS. See the Select by Smarts Panel topic for details.
To select the same number or percentage of entries in each selected group, starting either from the first or last entry in the group, choose Select → From Groups, and set the selection in the Select from Groups dialog box. Percentages are rounded to the nearest number of entries, so it is possible for no entries to be selected from a group.
To make a random selection of entries, choose Select → Random, and choose the number or percentage of entries to select and the range of entries to select from, in the Random Selection dialog box. Percentages are rounded to the nearest number of entries, so it is possible for no entries to be selected.
To perform more complex entry selection based on entry properties, use the Entry Selection dialog box. Choose Select → Only, Select → Add, or Select → Deselect to open this dialog box and select only the rows specified, add the specified rows to the selection, or delete the rows from the selection.
For example, to select only the entries that are included in the Workspace:
Choose Select → Only in the Project Table panel.
The Entry Selection dialog box opens.
Choose Inclusion state from the Property list.
Select Included (or Fixed)
Click Add, then click OK.
To add the Workspace entries to the selection, you would choose Select → Add instead.
You can also select entries from plots in the Scatter Plot Panel. This is a useful means of visually selecting entries on the basis of their properties.
Entries can be included, excluded, or fixed in the following ways:
To include one entry and exclude all others, click the In column for that entry.
To include or exclude one entry without affecting others, hold down the CTRL key and click the In column for that entry.
To include a contiguous range of entries, click the In column for the first entry in the range, hold down the SHIFT key and click the In column for the last entry in the range.
To include multiple entries in the Workspace and exclude all others, first select the entries, then press Ctrl+N (⌘N) or choose Entry → Include Only.
To fix entries in the Workspace, first select the entries, then choose Entry → Fix.
You can make changes to entries that are fixed in the Workspace. Fixing an entry only means that it remains in the Workspace until you explicitly exclude it, with Entry → Unfix.
Fixed entries are marked with a padlock icon in the In column of the Project Table panel or Entry List panel.
To exclude multiple entries from the Workspace, first select the entries, then press Ctrl+X (⌘X) or choose Entry → Exclude.
To include the next (or previous) selected entry in the Workspace and exclude the current entry, press the Right Arrow (or Left Arrow) key. If there are multiple entries included in the Workspace, the action is applied to all of the included entries. This is a useful way of stepping through one or more set of entries, displaying them in turn in the Workspace.
You can also include entries from plots in the Scatter Plot Panel. This is a useful means of choosing entries for inclusion on the basis of their properties.
If you choose to include a large number of entries in the Workspace, a
warning dialog box is displayed, as there is a risk that the inclusion will take
up too much memory and degrade performance or freeze Maestro altogether. This is
particularly likely if the entries have large numbers of atoms, such as
proteins. You can set the number of entries at which the warning is displayed in
this dialog box, and you can choose to continue or to cancel the inclusion. Once
the inclusion starts, a progress dialog box is displayed if the inclusion takes
more than a few seconds. You can stop the include operation in this dialog box
at the last entry included by clicking Stop or pressing the Esc key.
Suppose you want to include into the Workspace all of the entries that start with the name "ligand". This is done by first selecting the entries and then including only the selected entries.
To select all of the rows whose title starts with "ligand" (assume the titles are ligand1, ligand2, etc.):
Choose Select → Only to open the Entry Selection dialog box.
Choose Title from the Properties list.
Select Matches and enter ligand* in the text box.
Click Add then click OK.
From the Entry menu choose Include Only.
The entries that are in the selection are included in the Workspace and all other entries are excluded.
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