AvogadroLibs 1.100.0
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LennardJones Class Reference
Inheritance diagram for LennardJones:
EnergyCalculator

Public Member Functions

LennardJonesnewInstance () const override
std::string identifier () const override
std::string name () const override
std::string description () const override
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.
bool acceptsRadicals () const override
 Indicate if your method can handle radicals Most methods only treat closed-shell molecules.
bool acceptsUnitCell () const override
 Indicate if your method can handle unit cells.
Core::Molecule::ElementMask elements () const override
 Indicate if your method only treats a subset of elements.
Real value (const Eigen::VectorXd &x) override
void gradient (const Eigen::VectorXd &x, Eigen::VectorXd &grad) override
void setMolecule (Core::Molecule *mol) override
Public Member Functions inherited from EnergyCalculator
virtual bool setConfiguration (Core::VariantMap &config)
virtual void gradient (const TVector &x, TVector &grad) override
void cleanGradients (TVector &grad)
void setMask (TVector mask)
TVector mask () const

Protected Attributes

Core::Moleculem_molecule
Core::UnitCellm_cell
Eigen::MatrixXd m_radii
bool m_vdw
Real m_depth
int m_exponent
Core::Molecule::ElementMask m_elements
Protected Attributes inherited from EnergyCalculator
TVector m_mask

Additional Inherited Members

Protected Member Functions inherited from EnergyCalculator
void appendError (const std::string &errorString, bool newLine=true) const
 Append an error to the error string for the model.

Member Function Documentation

◆ newInstance()

LennardJones * newInstance ( ) const
overridevirtual

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

Implements EnergyCalculator.

◆ identifier()

std::string identifier ( ) const
overridevirtual
Returns
a unique identifier for this calculator.

Implements EnergyCalculator.

◆ name()

std::string name ( ) const
overridevirtual
Returns
A short translatable name for this method (e.g., MMFF94, UFF, etc.)

Implements EnergyCalculator.

◆ description()

std::string description ( ) const
overridevirtual
Returns
a description of the method

Implements EnergyCalculator.

◆ acceptsIons()

bool acceptsIons ( ) const
overridevirtual
Returns
true if ions are supported

Reimplemented from EnergyCalculator.

◆ acceptsRadicals()

bool acceptsRadicals ( ) const
overridevirtual
Returns
true if radicals are supported

Reimplemented from EnergyCalculator.

◆ acceptsUnitCell()

bool acceptsUnitCell ( ) const
overridevirtual
Returns
true if unit cells are supported

Reimplemented from EnergyCalculator.

◆ elements()

Core::Molecule::ElementMask elements ( ) const
overridevirtual
Returns
an element mask corresponding to the defined subset

Implements EnergyCalculator.

◆ setMolecule()

void setMolecule ( Core::Molecule * mol)
overridevirtual

Called when the current molecule changes.

Implements EnergyCalculator.


The documentation for this class was generated from the following file: