Shape TK 1.8.3¶
- OEColorForceField.GetTypes method added to return an iterator of the integer color forcefield types.
Minor bug fixes¶
- 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.