OEInterMolFunc2ΒΆ
Attention
This API is currently available in C++ and Python.
class OEInterMolFunc2 : public InterMolFunc1, public OEMolFunc2
The OEInterMolFunc2
is an abstract base class. This
class defines the interface for stateful functions which operate on
molecules and conformers, compute a function value, gradients, and
second derivatives. OEInterMolFunc2
combines OEInterMolFunc1
with OEMolFunc2
interface. Classes derived from OEInterMolFunc2
can be used with any optimizers.
- The following methods are publicly inherited from
OEFunc0
: - The following methods are publicly inherited from
OEFunc1
: - The following methods are publicly inherited from
OEFunc2
: - The following methods are publicly inherited from
OEMolFunc
: - The following methods are publicly inherited from
OEInterMolFunc1
: - The following classes derive from this class:
OEInterNonBondBase