This document is intented to serve as a brief programmer’s guide to the pyviblib class library.
One of the main reasons to use the class library in own Python scripts is to profit from the functionality provided by the program. As pyviblib has been designed following the idiom of separation of presentation and content, it is possible to call any available calculation routines without having to deal with any components of the graphical user interface (GUI).
A further example where scripting with pyviblib might be helpful is producing a composite figure for a publication if that figure itself cannot be directly created in the GUI but its parts can be. In such a case it would be necessary to reuse and if needed to customize to one’s needs the correspondent components of the GUI in order to implement the composite figure.
pyviblib is the root package which is subdivided into further five subpackages. The following figure (package tree) demonstrates the hierarchy of the packages and their modules.
The pyviblib.calc subpackage unites various modules for calculating VROA spectra, correlating vibrations, superimposing molecules etc.
Modules for reading (parsing) and writing files in different formats are located in the pyviblib.io subpackage.
The components of the GUI are living in the pyviblib.gui subpackage.
And finally, utility modules and those which are not part of any of the abovementioned subpackages are put together into pyviblib.util.
Please refer to pyviblib Class Library Reference for detailed description automatically extracted from the doc-strings.
