General Operating Features

    Selecting Molecules

    Two or more molecules may be simultaneously displayed in Spartan 14's window. However, only one molecule may be selected. The selected molecule has access to all capabilities (molecule building, job setup and submission and text and graphical display and manipulation), while non-selected molecules may only be displayed as static images. The exceptions involve scaling or the use of the Ctrl key.

    Selection of a molecule occurs by clicking on its structure model or on any of its associated graphical surfaces. This results in deselection of the previously selected molecule. Molecular properties for the selected molecule are available in the Properties dialog (Display menu).

    Atom, bond and surface display properties, as well as information about geometrical constraints may be accessed by subsequent clicking on an atom, bond, graphical display, or constraint marker respectively, associated with the selected molecule. Selected atoms, bonds and constraint markers will be highlighted (colored gold). Clicking on a selected atom, bond or constraint marker resets the display to molecular properties.

    Clicking on another molecule results in display of molecular properties for that molecule. Information about plots and changes to plot style and range are also available from the Properties dialog, as is information about regression fits to data in a spreadsheet.

    Where the molecule belongs to a list with more than a single member, selection from among the different members in the list may be made using either the and buttons or the scroll bar at the bottom left of the screen. Alternatively, if the spreadsheet for the list is open on screen, selection can be made by clicking on the name of the desired molecule at the left of the spreadsheet.

    Clicking on at the bottom left of the screen animates the display of molecules in the list, that is, steps through them sequentially. This is useful for displaying a progression of graphical surfaces along a reaction coordinate. Clicking on (which replaces ) stops the animation.

    Two or more molecules from the same list may be displayed at once (although only one may be selected). Molecules are marked for display by checking the box immediately to the right of the molecule name in the spreadsheet.

    Changing Colors and Setting Preferences

    Colors and Preferences... under the Options menu allows for changing default background and graphical object colors, and for setting (and resetting) program defaults, respectively. More detailed control of color (as well as model style) for specific parts of a molecule is available from the Properties dialog (Display menu).

    Monitoring and Terminating Jobs

    The Monitor under the Options menu allows for monitoring of executing jobs as well as for terminating jobs.

Using the Mouse ...
Using the Mouse
The following functions are associated with the two-button mouse.

keyboard left buttona right buttona

- selection, X/Y rotate X/Y translate
Shift range selection, Z rotate scaling
Control multiple selection, global X/Y rotateb global X/Y translate
Control + Shift global Z rotateb scaling
Alt group picking ...
Alt ("View" mode) group selection c ...
Alt ("Build" mode) bond rotate bond stretching
Control ("Build" mode) fragment X/Y rotate fragment X/Y translate
Control + Shift ("Build" mode) fragment Z rotate scalingb

Double click
left button
Mouse Wheel

- Zooming, scroll up/down
-   "Build" Mode substitution, insertion ...
-   "Bonding" mode select atom d ...

a) Left and right buttons together with no modifier keys are used for defining a section box.
b) In this context, 'Global' means all visible molecules.
c) With both left and right mouse buttons selected a selection box for multiple object selection is available.
d) Select atom as opposed to selecting an open valence.

Mouse/keyboard operations may be broadly separated into two categories: selection (picking) and manipulation (translation/rotation).

The left button is used for picking of objects on screen and/or of menu items. Left and right buttons together are used to define a selection box for copying/cutting to the clipboard, as well as for model and color control for designated parts of a molecule. Together with the Shift key, the left button allows for picking over a range. Together with the Ctrl (Control) key, the left button allows for multiple picking. Both range and multiple picking applies not only to text items in lists, but to atoms and bonds in molecules as well. Together with the Alt key, the left button allows for selection of an entire group (detached molecular fragment).

The left button is used for rotation and the right button is used for translation and scaling of objects on screen. With no modifier keys, the left mouse button gives rise to rotation about the X and Y (screen) axes; the right mouse button gives rise to translation in the X and Y (screen) directions. Together with the Shift key, the left mouse button gives rise to rotation about the Z direction and the right mouse button gives rise to scaling.

The Ctrl key in conjunction with the left or right mouse buttons and (optionally) the Shift key, signifies a change in focus away from the default for the purpose of rotations and translations. Outside of "build mode", the default is focus on a single molecule (the "selected" molecule). Use of the Ctrl key changes focus to the entire set of molecules on screen, meaning that rotations and translations are carried out globally. In "build mode", the default is focus on the full set of fragments which make up the molecule being constructed, and rotations and translations refer to this set of fragments as a whole. Use of the Ctrl key changes focus to a single fragment (the "selected" fragment), and rotations and translations now refer only to this fragment.

Use of the Alt key in addition to the left mouse button allows for rotation about a "selected" bond and, in addition to the right mouse button, for stretching of the "selected" bond.