OESzybkiOptions class added for setting all options
of the OESzybki object during construction. All new
functionality, starting from the mentioned above Newton-Raphson
optimization, will only be available through the
OESzybkiOptions class. All the
OESzybki methods with the same name as their
OESzybkiOptions counterpart are deprecated and will
be removed in Szybki TK.
OEOptimizer2 abstract base class added to allow
optimizers that use analytical second derivatives.
Newton-Raphson optimization method added as an option for minimization.
For this release it is restricted however to the MMFF94/MMFF94S force field and
Sheffield solvation model. It is available only for optimization in Cartesian
The string representation of the gradient norm by the
OECheckpoint1 object and by the
OESzybkiResults::Print method will be in scientific
notation to provide better precision.