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