Szybki TK 1.8.2

New features

Major bug fixes

  • Dangling pointer in the implementation of the OESzybki.UnsetProtein has 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 OESz::OESzybki::SetRemoveCoulombTerms and OESz::OESzybkiOptions::SetRemoveCoulombTerms.

  • Unnecessary and confusing warning Warning: Solid-body optimization allowed only for ligand in fixed protein is eliminated when OESzybkiOptions.SetRunType is used with the OERunType.SolidBodyOpt argument.

Documentation fixes

  • Examples added to demonstrate how to do an entropy estimation.

  • Examples have been updated to use non-deprecated APIs.