The SetupRef method in
OEOverlay now accepts molecules containing only color
atoms. Accordingly, any molecule containing only color atoms or an
OEShapeQuery containing only color Gaussians
can now be used as a reference for overlay optimization.
The SetupRef method in
OEOverlapFunc now accepts molecules and
OEShapeQuery containing just color components.
A new class, OEHermiteOverlay, and a corresponding options class,
OEHermiteOverlayOptions, are introduced, enabling
overlays using the Hermite expansion approach. Three types of reference and database molecule
representations are supported: Hermite vector, molecule, and scalar grid. Consequently, grid/grid
overlays are enabled by using these classes.
The grid-to-Gaussians fit algorithm, to add Gaussians in an OEShapeQuery
using AddShapeGaussians and
AddColorGaussians,
has been improved for better representation of the grid by the generated Gaussians.
With the introduction of the modified algorithm, some of the associated options in
OEShapeQueryOptions are no longer relevant and have been
removed from the class API. The following functions have been removed:
A new overload has been added for Transform that enables
transformation of a scalar grid by the rigid transformation in
OEBestOverlayScore.
A new overload has been added for Setup that enables
setting up OEStarts with known fit symmetry.
The following new methods have been added to OEHermite to
enhance usability: