UFF Class Reference

Inheritance diagram for UFF:

Public Member Functions
UFF *	newInstance () const override
std::string	identifier () const override
std::string	name () const override
std::string	description () const override
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
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.
Real	bondEnergy (const Eigen::VectorXd &x)
Real	angleEnergy (const Eigen::VectorXd &x)
Real	oopEnergy (const Eigen::VectorXd &x)
Real	torsionEnergy (const Eigen::VectorXd &x)
Real	vdwEnergy (const Eigen::VectorXd &x)
void	bondGradient (const Eigen::VectorXd &x, Eigen::VectorXd &grad)
void	angleGradient (const Eigen::VectorXd &x, Eigen::VectorXd &grad)
void	oopGradient (const Eigen::VectorXd &x, Eigen::VectorXd &grad)
void	torsionGradient (const Eigen::VectorXd &x, Eigen::VectorXd &grad)
void	vdwGradient (const Eigen::VectorXd &x, Eigen::VectorXd &grad)
void	setMolecule (Core::Molecule *mol) override
Public Member Functions inherited from EnergyCalculator
virtual bool	setConfiguration (Core::VariantMap &config)
virtual bool	acceptsUnitCell () const
	Indicate if your method can handle unit cells.
void	gradient (const TVector &x, TVector &grad) override
void	cleanGradients (TVector &grad)
Real	constraintEnergies (const TVector &x)
void	constraintGradients (const TVector &x, TVector &grad)
std::vector< Core::Constraint >	constraints () const
void	setConstraints (const std::vector< Core::Constraint > &constraints)
void	setMask (TVector mask)
TVector	mask () const

Protected Attributes
Core::Molecule *	m_molecule
Core::Molecule::ElementMask	m_elements
UFFPrivate *	d = nullptr
Protected Attributes inherited from EnergyCalculator
TVector	m_mask
std::vector< Core::Constraint >	m_distanceConstraints
std::vector< Core::Constraint >	m_angleConstraints
std::vector< Core::Constraint >	m_torsionConstraints
std::vector< Core::Constraint >	m_outOfPlaneConstraints

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()

UFF * 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.

elements()

Core::Molecule::ElementMask elements ( ) const

overridevirtual

Returns

an element mask corresponding to the defined subset

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.

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:

• uff.h