Improve information when charges are redistributed
Description
Currently, the following is printed:
INFO: total formal charge: 1.00000000
INFO: surplus charge: -0.29427003 in region mfcc has been redistributed
INFO: sum of partial charges: 1.00000000
In this case the redistribution is performed because there are capping atoms that cross into another region. It would be nice with more information so that it is possible to determine whether the behavior is ok or not.
Possible Solution
Print information about which fragments and atoms are affected.
Edited by Jógvan Magnus Haugaard Olsen