OEFF TK 2.0.1

New features

• A set of classes that were previously derived from OEMolFunc1 are now derived from OEMolFunc2. With this change, all of these classes now provide analytical Hessians and can be optimized with OENewtonOpt. The list of classes is as follows:

  • OEMolMMFF::OEMMFFBend

  • OEMolMMFF::OEMMFFStretch

  • OEMolMMFF::OEMMFFTorsion

  • OEMolMMFF::OEMMFFCoulomb

  • OEMolMMFF::OEMMFFOutOfPlane

  • OEMMFFStretchBend

  • OEMolMMFF::OEMMFFVdw

  • OESheffield

• A new class, OEGenericFF2, has been added that extends OEForceField to be an OEMolFunc2 and provide Hessians.

• Two of the OEForceField classes, OEMMFF and OEFF::OEMMFFAmber, now derive from OEGenericFF2.

• Two of the OEForceField methods, OEMolPotential::OEForceField::Add and OEMolPotential::OEForceField::Remove, have been deprecated and replaced by more user-friendly methods in the derived classes OEGenericFF and OEGenericFF2.

  The following table shows the older, deprecated functions and their replacements:

  Deprecated	New
  OEMolPotential::OEForceField::Add	OEGenericFF.AddMolFunc OEGenericFF2.AddMolFunc
  OEMolPotential::OEForceField::Remove	OEGenericFF.RemoveMolFunc OEGenericFF2.RemoveMolFunc

• A new method, OEGenericFF.GetComponents, has been added that gives access to the function components of the force field.

• A new class, OEMolAdaptor2, has been added that extends the OEMolAdaptor to be an OEMolFunc2 and provide Hessians.

• The OESubsetAdaptor class now derives from OEMolAdaptor2.

• A new class, OENumericMolFunc2, has been added that can be used to convert any OEMolFunc1 into an OEMolFunc2 with numerical Hessians.

• A new class, OEScaledMolFunc, has been added that can be used to scale (up or down) any OEMolFunc1 or OEMolFunc2 derived classes.

Minor Bug Fixes

• The constructor for the OEMMFFCoulomb class previously had an unused OEFFParams parameter. A new overload without this parameter has been added, and the older constructor has been deprecated. For updated information, see Deprecated OEFF Classes.