update logic for selecting the orders, so they are not missed if they are not present one of the dicts.

create script for generating plots of the solvation curves, and also output the polynomial fits. Also added unit tests.

created script with methods for generating solvation maps (contour plots) from information read in from files. Added tests for methods that do no produce a plot.

created script and corresponding tests for generating information in the correct format for making a contour plot.

added tests and functions for extraction of fractional occupancy. methods updated so expected results are produced.

added more functions to do it from a higher level, and rename some input variables for greater clarity.

creted methods for carrying out the comparison between the polynomial fits for different solvation energies from different solvents. this is using both the RMSD between the curves, and the Hausdorff distance.

created script for plotting the information from the polynomial analysis for which order fitting is most suitable to use.