Category Archives: CODE

Enhancement of parameter variation objects

Objects of type ‘parameter variation’ in the list of special computations keep the highest and lowest y-values and the corresponding x-values. You can retrieve these values as optical functions and show them in a view.

Here is an example:

parameter_variation

 

The SCOUT technical manual has been updated – it contains a documentation of parameter variation objects as members of the list of special computations. Here is a link:

SCOUT technical manual

List of fit parameters: New commands in ‘Actions’ submenu

We have added some new commands in the submenu ‘Actions’ which turned out to be practical when fitting many oscillators of organic materials in the infrared.

  • Set active material: Type in the name of a material (must be present in the list of materials) in order to select it for the actions below.
  • Select all parameters: Select all parameters of the active material as fit parameters.
  • Select oscillators: Selects all oscillator parameters of the active material as fit parameters. This is useful while adjusting models for organic materials in the infrared which may may have many oscillators. Manual parameter selection is tedious in such a case. Please note that for Kim oscillators (which are very much recommended) the parameter ‘Gauss-Lorentz switch’ is not selected since we found that in almost all cases absorption bands have a Gaussian line shape which is the default setting of Kim oscillators.
  • Select oscillator strengths: Selects all oscillator strengths of the active material as fit parameters.

Improvements “Multiple spectra view”

Objects of type “Multiple spectra view” do their automatic scaling more clever now, taking into account all active spectra.

These view objects can now be selected by a single mouse click and then scaled using the controls in the status bar, like field view objects. Also the little buttons R (restore graphics), A (automatic scaling) and E (edit graphics parameters) work with these objects.