Creating a data file

PGOPHER data files (.pgo files) contain all the rotational constants and other settings required to perform a simulation. A basic file for each of the four molecule types implemented in PGOPHER can be created from the File menu, and there is a section about each type of molecule which contains more details. See the "Making a data file" link under each of the following:

• Linear Molecules
• Symmetric Tops
• Asymmetric Tops
• Vibrating Molecules - This is to be used when simulating the vibronic structure only, ignoring the rotational structure.
  

It is also possible to work from a completely empty file, or modify an existing .pgo file; the individual molecule sections above have some sample files.

Modifications to the file (either modifications to individual settings and parameters, or more major changes such as addition or deletion of species, molecules, manifolds, states, perturbations or transition moments) can then be effected in the constants tree view. The data file contains a hierarchy of objects, to represent the molecules and states involved in the transition; this works rather like a nested directory structure containing files except that each level can only contain certain types of object. (The top level objects must be Species or Simulation objects for example.) Data files can also be merged to combine spectra using copy and paste operations from the constants view between two running copies of PGOPHER.