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(const OELigandEnergy&)

Default and copy constructors.

operator=

OELigandEnergy& operator=(const OELigandEnergy&)

GetBondEne

double GetBondEne() const

Returns the bond energy component of the total energy

GetBendEne

double GetBendEne() const

Returns the angle bending energy component of the total energy

GetTorsionEne

double GetTorsionEne() const;

Returns the proper torsional energy component of the total energy

GetImproperEne

double GetImproperEne() const

Returns the improper torsional energy component of the total energy

GetVdWEne

double GetVdWEne() const

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

GetCoulombEne

double GetCoulombEne() const

Returns the coulomb energy component of the total energy

GetIntraEne

double GetIntraEne() const

Returns the intra energy component of the total energy

GetSolvationEne

double GetSolvationEne() const

Returns the solvation energy component of the total energy

GetTotalEne

double GetTotalEne() const

Returns the total energy