> I am reading a lot of Gaussian output files and added the following line to
> src/formats/gaussformat.cpp:
> mol.SetTotalCharge(total_charge);
I'd make sure this isn't run before the EndModify call. But I'm confused,
because the code already does this:
> mol.SetTotalCharge(total_charge);
> mol.SetTotalSpinMultiplicity(spin_multiplicity);
>
> mol.SetTitle(title);
> return(true);
-Geoff
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
OpenBabel-Devel mailing list
OpenBabel-Devel@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-devel
