refs #7144 New versions of the algorithm.

First few changes.
refs #7144 Refactored old alg
refs #7144 More refactoring

Work in progress still
refs #7144 Latest version of the alg and unit test.
refs #7144 Few more additions - test still under construction.
refs #7144 More up-to-date version

Q and QSquared values in the algorithm are given in units of Angstroms
refs #7144 Added a couple more tests

A bit of refactoring needed to finalise the algorithm and the test.
refs #7144 Refactored code and made a few additions and deletions.
refs #7144 Solved a conflict