OELigandEnergy

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

class OELigandEnergy

This class provides a container for the total energy and energy components resulting from a FF energy calculation on a ligand.

See also

• OELigandOptResults class

The OELigandEnergy class defines the following public methods:

• GetBondEne

• GetBendEne

• GetTorsionEne

• GetImproperEne

• GetVdWEne

• GetCoulombEne

• GetIntraEne

• GetSolvationEne

• GetTotalEne

Constructor

OELigandEnergy() -> OELigandEnergy
OELigandEnergy(arg2: OELigandEnergy) -> OELigandEnergy

Default and copy constructors.

Assignment operator.

GetBondEne

GetBondEne() -> float

Returns the bond energy component of the total energy

GetBendEne

GetBendEne() -> float

Returns the angle bending energy component of the total energy

GetTorsionEne

GetTorsionEne() -> float

Returns the proper torsional energy component of the total energy

GetImproperEne

GetImproperEne() -> float

Returns the improper torsional energy component of the total energy

GetVdWEne

GetVdWEne() -> float

Returns the van der Walls interaction energy component of the total energy

GetCoulombEne

GetCoulombEne() -> float

Returns the coulomb energy component of the total energy

GetIntraEne

GetIntraEne() -> float

Returns the intra energy component of the total energy

GetSolvationEne

GetSolvationEne() -> float

Returns the solvation energy component of the total energy

GetTotalEne

GetTotalEne() -> float

Returns the total energy