Energy file

The energy file contains energies and the corresponding quantum numbers of vibration-rotation levels, from which the LWW program calculates transition wavenumbers. This file is not permanently in the memory or internal files of the LWW program, but is opened every time the Add New Branch Window (ABWin) is opened. There may be several energy files in the project directory. One of them is selected by clicking on Open Energy File in ABWin, which opens the standard Widows Open file dialog.

It should be noted that energies of the selected Energy file are used for calculating the predictions of wavenumbers (WnCalc) of the new branch, which show up in the Assignments window and are stored in the file of assignments (see Saving and loading a project). This means that different versions of the energy file can be used for predicting wavenumbers in the newly added branches and the choice is left fully to the user. The name of the Energy file used last is displayed in the status bar of the main window.

It is also possible to update the predictions of wavenumbers WnCalc in all branches of the project from the selected energy file by clicking on Recalculate All Branches in ABWin.

For importing vibration-rotation energies from the energy file, the LWW program uses format templates, defined by project Options. This template corresponds either to a data format used by the SIMFIT program, or to a user defined format.