AvogadroLibs 1.98.1
|
Public Member Functions | |
LennardJones * | newInstance () const override |
std::string | identifier () const override |
std::string | name () const override |
std::string | description () const override |
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 |
![]() | |
virtual bool | setConfiguration (Core::VariantMap &config) |
virtual bool | acceptsIons () const |
Indicate if your method can handle ions Many methods only treat neutral systems, either a neutral molecule or a neutral unit cell. | |
virtual bool | acceptsRadicals () const |
Indicate if your method can handle radicals Most methods only treat closed-shell molecules. | |
virtual void | gradient (const TVector &x, TVector &grad) override |
void | cleanGradients (TVector &grad) |
void | setMask (TVector mask) |
TVector | mask () const |
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 |
![]() | |
TVector | m_mask |
Additional Inherited Members | |
![]() | |
void | appendError (const std::string &errorString, bool newLine=true) const |
Append an error to the error string for the model. | |
|
overridevirtual |
Create a new instance of the model. Ownership passes to the caller.
Implements EnergyCalculator.
|
overridevirtual |
Implements EnergyCalculator.
|
overridevirtual |
Implements EnergyCalculator.
|
overridevirtual |
Implements EnergyCalculator.
|
overridevirtual |
Reimplemented from EnergyCalculator.
|
overridevirtual |
Implements EnergyCalculator.
|
overridevirtual |
Called when the current molecule changes.
Implements EnergyCalculator.