Shape TK 1.8.3¶

New features¶

OEColorForceField::GetTypes method added to return an iterator of the integer color forcefield types.

OEAddColorAtoms was setting an internal flag incorrectly such that OEHasColorAtoms would return true even if no color atoms were added. This has been fixed.
OEAddColorAtom corrected to also set internal flags regarding presence of color atoms.
OEBOOrientation::InertialAtHeavyAtoms will now use the center-of-mass as a startpoint in addition to all heavy atoms. The constant is an option for OEBestOverlay::SetInitialOrientation.
OEBOOrientation::UserInertialStarts will now work with the reference being a grid.