Avogadro::Calc::LennardJones

class LennardJones : public EnergyCalculator

Public Functions

LennardJones()

~LennardJones() override = default

inline virtual LennardJones *newInstance() const override

Create a new instance of the model. Ownership passes to the caller.

inline virtual std::string identifier() const override

Returns:

a unique identifier for this calculator.

inline virtual std::string name() const override

Returns:

A short translatable name for this method (e.g., MMFF94, UFF, etc.)

inline virtual std::string description() const override

Returns:

a description of the method

inline virtual bool acceptsIons() const override

Indicate if your method can handle ions Many methods only treat neutral systems, either a neutral molecule or a neutral unit cell.

Returns:

true if ions are supported

inline virtual bool acceptsRadicals() const override

Indicate if your method can handle radicals Most methods only treat closed-shell molecules.

Returns:

true if radicals are supported

inline virtual bool acceptsUnitCell() const override

Indicate if your method can handle unit cells.

Returns:

true if unit cells are supported

inline virtual Core::Molecule::ElementMask elements() const override

Indicate if your method only treats a subset of elements.

Returns:

an element mask corresponding to the defined subset

virtual Real value(const Eigen::VectorXd &x) override

Calculate the energy for this method.

virtual void gradient(const Eigen::VectorXd &x, Eigen::VectorXd &grad) override

Calculate the gradients for this method, defaulting to numerical finite-difference methods

virtual Real evaluate(const Eigen::VectorXd &x, Eigen::VectorXd *grad) override

Evaluate the energy and optionally gradients in one call.

Derived classes with efficient fused implementations should override this.

virtual void setMolecule(Core::Molecule *mol) override

Called when the current molecule changes.

Protected Attributes

Core::Molecule *m_molecule

Core::UnitCell *m_cell

Eigen::MatrixXd m_radii

bool m_vdw

Real m_depth

int m_exponent

Core::Molecule::ElementMask m_elements