OEMolFunc1ΒΆ
Attention
This API is currently available in C++ and Python.
class OEMolFunc1 : public OEOpt::OEFunc1, public OEMolFunc0
The OEMolFunc1
is an abstract base class. This
class defines the interface for stateful functions which operate on
molecules and conformers, compute a function
value, and has defined analytical gradients.
OEMolFunc1
combines OEFunc1
with OEMolFunc0
interface.
Classes derived from OEMolFunc1
are intended
for use with optimizers which require gradients but do not require second
derivatives.

- The following methods are publicly inherited from
OEFunc0
: - The following methods are publicly inherited from
OEFunc1
: - The following methods are publicly inherited from
OEMolFunc
: - The following classes derive from this class:
OEMMFFBend
OEMMFFCoulomb
OEMMFFInterCoulomb
OEMMFFInterVdw
OEMMFFInterVdwNN
OEMMFFStretch
OEMMFFTorsion
OEMMFFVdw
OEMMFFAmber