Fix bug for Drude systems without lonepairs 64/4364/1 master
authorradakb <brian.radak@gmail.com>
Tue, 17 Jul 2018 21:06:14 +0000 (17:06 -0400)
committerradakb <brian.radak@gmail.com>
Tue, 17 Jul 2018 21:06:14 +0000 (17:06 -0400)
commit6832f73d377abfd61c0f9214eae0f2f37fb5533c
treea0964c361fdcf405860f7327ebada25fce13a545
parent817a1941690bfb78273e88914053aa9fda7576e4
Fix bug for Drude systems without lonepairs

Most Drude systems contain lonepairs, so the is_lonepairs_psf and
is_drude_psf flags are generally redundant. However, hydrogen groups
and non-bonded exclusions were apparently only activated based on the
is_lonepairs_psf flag.

Since SWM4 contains both Drude and lonepairs, this bug could only be
encountered (and obviously crashed) for pure organic liquids or
non-aqueous mixtures.

Change-Id: I87214f0fbc2ef0ec745d498c1155ba5d0519579c
src/Molecule.C