Import and Export of Data

One of the goals of the current LWW program package was to create a flexible link to external data in the sense of both importing them into the project (rovibrational energies for predicting wavenumbers, which are searched for in the spectrum and assigned), and exporting assigned data for fitting them in external programs.

Import of data is performed every time the Add New Branch from Energy File function is called. This imports the vibration-rotation energies with the corresponding quantum numbers from the Energy file into the calculation of transition wavenumbers. Two things should be noted in this respect

• The transition wavenumbers in the Assignment tables are calculated and stored in the program (as the calculated wavenumbers WnCalc) at the moment when the new branch is added into the project.
• Calculated transition wavenumbers remain unchanged until another Energy file is imported and the Recalculate All Branches function is called from the Add New Branch window. While in the process of adding a new branch, transition wavenumbers can be calculated from different energy files, the Recalculate All Branches function affects globally all branches in the project.

Export of data is used to generate data files for fitting assigned wavenumbers in external programs. Vibration-rotation energies refined by fitting can be repeatedly returned back to the LWW program in the process of importing data described above.

For import and export of data, general and flexible interfaces have been designed. The parameters (formats) of these conversion programs are stored in form of templates in the project file. Both the import and export templates can be modified by calling procedures from the Project options of the File menu (the I/E Files tab). Besides the flexible user-defined templates, there are also predefined (fixed)templates. In the current setup this option is available for import/export of data for SimFit program designed for symmetric top molecules.