Szybki TK 1.8.2¶
OEOpt::OEFunc1::CheckVariablesValidityadded for checking the validity of arguments for the function to be optimized. The users of the all classes derived from
OEFunc1can implement it according to specific features of their objective functions.
OESz::OESzybki::GetProteinBoundLigandEntropyhave been officially deprecated.
doublevalues by reference has also been deprecated. Users should switch to using the
Major bug fixes¶
Dangling pointer in the implementation of the
OESzybki.UnsetProteinhas been found and fixed.
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).
Minor bug fixes¶
Removed unbounded stack allocations.
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
Unnecessary and confusing warning
Warning: Solid-body optimization allowed only for ligand in fixed proteinis eliminated when
OESzybkiOptions.SetRunTypeis used with the
Examples added to demonstrate how to do an entropy estimation.
Examples have been updated to use non-deprecated APIs.
Python examples have been renamed to more accurately reflect their function. Some examples added to demonstrate additional functionality.