Title card in final.xyz breaks neat liquid simulation workflow

[ghost]

Just a heads up that the def FindDimensionsOfMoleculeTinker(poltype,structurefilepath): function in boxsetup.py necessarily fails to read the final.xyz generated by the ab initio fitting because of the 'xxx' title added by default.

The offending line:

        if len(linesplit)!=1 and '90.000000' not in line: # not line containing number of atoms

With a title present, you continue on to try reading the first line as though it were an atom line instead of skipping it.