It has an added flag to OBAtom OBFixed which means that the atom
will remaini fixed
during OBForceField operations.
This particular part of the patch isn’t something I can add in 2.1.1
– it changes the API, which is only something we do between
releases. So it can certainly go into the 2.2 code, but not 2.1.x.
I’d also prefer OB_ATOM_FIXED, since we may want to fix bonds or
other things in the future.
I’d also like to fix up a few things with the way conjugate gradients
are handled right now by the force field, and that will require the
2.2 release as well. Hopefully we can reach a point of releasing it
It also includes some checks for nan values in the torsion energy
it was causing some molecules with loops to “explode” after a
period of stability.
That is most definitely, appreciated. I found that bug recently and
it’s filed for both Avogadro and Open Babel right now.
That part of the patch I’ll apply in a few minutes. It’ll go into the