Class Scine::Utils::Dftd3::Dftd3Atom

class Dftd3Atom : public Scine::Utils::Atom

Describes and atom for a D3 semi-classical dispersion correction calculation.

Public Functions

void setCoordinationNumber(double coordinationNumber)

Setter for the coordination number (fractional value) for an atom.

Parameters

• coordinationNumber: Coordination number as double

double getCoordinationNumber() const

Getter for the coordination number (fractional value) for an atom.

Return

double

void setIndex(int index)

Setter for the index of an atom.

Parameters

• index: Index as an integer value.

int getIndex() const

Getter for the index of an atom.

Return

int