Implementation of workflow elements in Experiment.cpp, updated workflow.py script for whole workflow

The script workflow.py now includes all stages of the workflow up to and including peak prediction.

I have added a few elements to Experiment.cpp, such as methods to build the shape library and predict the peaks; previously, these were only implemented in the QT front end. This makes testing these algorithms via Swig/Python much easier. I have added structures containing parameters from the GUI for the shape library and peak prediction.