Ampac Calculation Schemes

Ampac Calculation Schemes are templates for quickly setting up Ampac calculations.   An Ampac Calculation Scheme primarily consists of a Name, a list of Ampac Keywords (with corresponding keyword options) and a Title.

An Ampac Calculation Schemes window is a modal dialog used to:   1) Select a particular scheme for use with the active molecule;  2) View, create, edit, import, export and organize schemes .

The primary feature of an Ampac Calculation Schemes window is a table-like, collapsible listview.  Schemes are rows in the listview while scheme attributes, such as Name and Keywords, are columns of the listview.  With the exception of the "(Default Scheme)" row; and the "Last Used" column, any cell in the listview can be edited by simply double clicking it.  The "(Default Scheme)" can be edited in the Preferences dialog.

Figure 1.  An example of a Ampac Calculation Scheme dialog.  There are 3 scheme groups defined, the first one being the default "Main" group and the other two corresponding to different semi-empirical models, AM1 and PM6.  The AM1 and PM1 scheme groups each consist of 5 schemes.  The currently selected scheme is AM1/OF_Part.  The active molecule will be assigned this Ampac scheme if the "Ok" button is clicked.

"Group" Column

Schemes can be arranged in Groups for convenience.  With the exception of the default "Main" Group, scheme Groups can be created, removed, renamed and moved.  Schemes can be copied or moved within Groups and between Groups using drag-and-drop, copy-and-paste or cut-and-paste .

"Name" Column

Schemes are identified by their Group and their Name attribute.  Scheme Names must be unique within a Group.  When a new scheme is created it is given a generic initial name, such as "Scheme A", which should be edited by the user to be more descriptive.

"Keywords" Column

The Keywords attribute of a scheme is simply a space-separated list of Ampac Keywords and Keyword options.

"Title" Column

The Title attribute of a scheme will be written to the title section of the Ampac input file.  This option is useful for adding common, descriptive text to each Ampac input file of a set of related calculations and / or for providing a user signature.

"Last Used" Column

The Last Used attribute of a scheme is simply the last day and time the scheme was selected for use.  It is a read-only attribute.

Popup Menu

Right-clicking anywhere in the Ampac Calculation Scheme listview will popup a menu with a set of mostly self-explanatory menu items for managing the schemes and as well as defining the look and feel of dialog.

Figure 2.  A context-sensitive popup menu of an Ampac Calculation Scheme dialog, obtained by right-clicking.

New Group  Ctrl+G

Creates a new scheme group whose position in the listview will be after the last currently selected scheme group or the scheme group of the last currently selected scheme.

New Scheme  Ctrl+N

Creates a new scheme whose position in the listview will be after the last currently selected scheme or at the end of the last currently selected scheme group.

Open File / Merge  Ctrl+O

Opens a file containing Ampac Calculation Scheme data and merges the schemes with the currently defined schemes.  .Schemes loaded from the file will replace any existing schemes having the same name and group.

Open File / Replace

Opens a file containing Ampac Calculation Scheme data and replaces all current scheme data with that from the file.

Save File  Ctrl+S

Saves all currently selected schemes to an Ampac Calculation Scheme data file, which can be subsequently loaded into an Ampac Calculation Scheme window.   This can be useful for sharing scheme data between different installations of GaussView and / or between different GaussView users.

Edit Cell

Starts an editor for the currently selected cell.  Equivalent to double-clicking a cell.

Cut  Ctrl+X

Copies the currently selected schemes to the system clipboard and deletes the schemes.

Copy  Ctrl+C

Copies the currently selected schemes to the system clipboard.

Paste / Merge  Ctrl+V

Equivalent to Open File / Merge, except the scheme data comes from the system clipboard instead of a file.

Paste / Replace

Equivalent to Open File / Replace, except the scheme data comes from the system clipboard instead of a file.

Delete  Del

Deletes the currently selected schemes.

Font...

Launches a Font dialog for specifying the font for all text in the listview.

Text Color...

Launches a color dialog for specifying the color of all text in the listview.

Background Color...

Launches a color dialog for specifying the background color of the listview.

Show Grid

A checkable menu item for whether or not to show boxes around each of the cells of the listview.

Help

Opens the GaussView Help dialog and sets the current page to this help page.

"Ok" Button

Closes the window and saves ALL changes and assigns the currently selected scheme to the active molecule.

"Cancel" Button

Closes the window and discards ALL changes.  The Ampac Calculation Scheme of the active molecule is unchanged.

"Help" Button

Opens the GaussiView Help dialog and sets the current page to this help page.