Vibrational Spectra of Mixture: Mixture Editor

Example Spectra Plot for Multiple Data Sets

The Mixture Editor
The Mixture Editor dialog is used to modify plots when more than one data set is plotted. The dialog contains two sections:
- The Combination region at the top of the dialog contains the options for modifying the plot line corresponding to the combined and (possibly) weighted data.
- The spreadsheet-like list contains controls for each data set included in the plot.
The following controls are located in both the Combination area and in each data set row:
- The Plot Style menu determines how the corresponding line is displayed. For the combination plot, the default style is (it is not visible); the default for the individual data sets is which displays as both Stick (plotted as pillars) and Curve (a sloped line connecting each of the plot points).
- The Stick Pen option allows you to customize the display when the Stick or Sticks and Curve options are selected. It has options to change the color, width, and line style (see below).
- The Curve Pen option allows you to customize the line displayed when the Curve or Sticks and Curve option are selected. It has options to change the color, width, and line style (see below).
The other columns in the file list are as follows:
- : This displays the identification number given to the file.
- : This displays the name of the molecule in question, which is taken from the name of the output file.
- : Contains a string describing the data set.
- : This displays the total energy of the molecule, in hartrees.
- : This displays the conformer’s contribution to the Boltzmann population.
- : This displays the weight given to each molecule’s data in the plot. By default, GaussView will weigh each of them at 1.
- : This option allows you to shift the Y-axis for the data by the amount you specify, expressed as a percentage.
Right-clicking within the file list brings up a menu with the following options, which modify only the values in the Weight category:
- : This assigns each molecule a weight corresponding to the Boltzmann population.
- : This assigns each data set a weight of 1.0 (restoring it to the GaussView default).
- : This assigns each data set an equal weight that is normalized overall data sets.
On the bottom of this dialog, the Add New Data button allows you to add more data to the current plot, and it opens the OS default file opening system. The OK button will close the Mixture Editor dialog, and the Apply button will apply all changes you have made to the plot without closing the dialog.
Customizing Plot Styles
The following dialog will appear when you click on any of the Curve Pen or Stick Pen menus:

The Choose Pen Dialog
The fields allow you to specify the color, thickness and style of the sticks and/or line. The Color field will use the standard OS color selection facility, the Width field allows you to specify the line thickness in 0.1 pixel increments, and the Style field specifies the kind of line using the popup menu illustrated above. The specified style is previewed in the field at the top of the dialog.