OEOpt::OEFunc1::CheckVariablesValidity added for checking
the validity of arguments for the function to be optimized. The
users of the all classes derived from OEFunc1 can
implement it according to specific features of their objective
OESz::OESzybki::GetProteinBoundLigandEntropy have been
officially deprecated. OESzybki::GetEntropy that
returns double values by reference has also been
deprecated. Users should switch to using the
OESzybkiEnsembleResults object instead.
Setting up a Newton-Raphson optimization on large systems can easily
exhaust the amount of memory needed because of the O(n^2) Hessian
matrix. If memory exhaustion is detected, the calculation will now
error out instead of crashing.
An exception has been added to catch the memory exhaustion upon Hessian allocation
used for Newton-Raphson optimization of large systems. That could happen on some
platforms with limited memory (for example Win32).
Verbose mode of some protein-ligand optimization could not report the number of
cycles at the very end of optimization.
Warning is issued upon the attempt to remove Coulomb terms from the
combined force field Amber-MMFF (and Amber-MMFFS) with methods