Base class for the MM methods (currently: SFAM and GAFF). More...

#include <MolecularMechanicsCalculator.h>

Inheritance diagram for Scine::MolecularMechanics::MolecularMechanicsCalculator:

Collaboration diagram for Scine::MolecularMechanics::MolecularMechanicsCalculator:

Public Member Functions
	MolecularMechanicsCalculator ()=default
	Default Constructor.

virtual	~MolecularMechanicsCalculator () override=default
	Default Destructor.

std::unique_ptr < Utils::AtomCollection >	getStructure () const override
	Gets the molecular structure as a const Utils::AtomCollection&. More...

void	modifyPositions (Utils::PositionCollection newPositions) override
	Allows to modify the positions of the underlying Utils::AtomCollection. More...

const Utils::PositionCollection &	getPositions () const override
	Getter for the coordinates of the underlying Utils::AtomCollection.

void	setRequiredProperties (const Utils::PropertyList &requiredProperties) override
	Sets the properties to calculate. More...

Utils::PropertyList	getRequiredProperties () const override
	Getter for the properties to calculate.

Utils::PropertyList	possibleProperties () const override
	Returns the list of the possible properties to calculate.

Utils::Settings &	settings () override
	Accessor for the settings. More...

const Utils::Settings &	settings () const override
	Constant accessor for the settings. More...

Utils::Results &	results () override
	Accessor for the saved instance of Utils::Results. More...

const Utils::Results &	results () const override
	Constant accessor for the Utils::Results. More...

bool	supportsMethodFamily (const std::string &methodFamily) const override
	Whether the calculator supports a method family. More...

std::shared_ptr< Core::State >	getState () const final
	Implements Core::StateHandableObject::getState(). More...

void	loadState (std::shared_ptr< Core::State >) final
	Implements Core::StateHandableObject::loadState(). More...

const std::vector< double > &	atomicCharges () const
	Const accessor for the atomic charges.

const std::vector< std::list < int > > &	listsOfNeighbors () const
	Const accessor for the lists of neighbors (the connectivity of the molecular system).

Public Member Functions inherited from Scine::Utils::CloneInterface< Utils::Abstract< MolecularMechanicsCalculator >, Core::Calculator >
std::shared_ptr < Utils::Abstract < MolecularMechanicsCalculator > >	clone () const

Protected Attributes
std::unique_ptr< Utils::Settings >	settings_

Utils::AtomCollection	structure_

Utils::PropertyList	requiredProperties_

Utils::Results	results_

std::vector< std::list< int > >	listsOfNeighbors_

std::vector< double >	atomicCharges_

Detailed Description

Base class for the MM methods (currently: SFAM and GAFF).

Member Function Documentation

std::shared_ptr< Core::State > Scine::MolecularMechanics::MolecularMechanicsCalculator::getState ( ) const

final

Implements Core::StateHandableObject::getState().

Returns: std::shared_ptr<Core::State> The current state

std::unique_ptr< Utils::AtomCollection > Scine::MolecularMechanics::MolecularMechanicsCalculator::getStructure ( ) const

override

Gets the molecular structure as a const Utils::AtomCollection&.

Returns: a const Utils::AtomCollection&.

void Scine::MolecularMechanics::MolecularMechanicsCalculator::loadState ( std::shared_ptr< Core::State > )

final

Implements Core::StateHandableObject::loadState().

Parameters

state The new state.

void Scine::MolecularMechanics::MolecularMechanicsCalculator::modifyPositions ( Utils::PositionCollection newPositions )

override

Allows to modify the positions of the underlying Utils::AtomCollection.

Parameters

newPositions The new positions to be assigned to the underlying Utils::AtomCollection.

Utils::Results & Scine::MolecularMechanics::MolecularMechanicsCalculator::results ( )

override

Accessor for the saved instance of Utils::Results.

Returns: Utils::Results& The results of the previous calculation.

const Utils::Results & Scine::MolecularMechanics::MolecularMechanicsCalculator::results ( ) const

override

Constant accessor for the Utils::Results.

Returns: const Utils::Results& The results of the previous calculation.

void Scine::MolecularMechanics::MolecularMechanicsCalculator::setRequiredProperties ( const Utils::PropertyList & requiredProperties )

override

Sets the properties to calculate.

Parameters

requiredProperties A Utils::PropertyList, a sequence of bits that represent the properties that must be calculated.

Utils::Settings & Scine::MolecularMechanics::MolecularMechanicsCalculator::settings ( )

override

Accessor for the settings.

Returns: Utils::Settings& The settings.

const Utils::Settings & Scine::MolecularMechanics::MolecularMechanicsCalculator::settings ( ) const

override

Constant accessor for the settings.

Returns: const Utils::Settings& The settings.

bool Scine::MolecularMechanics::MolecularMechanicsCalculator::supportsMethodFamily ( const std::string & methodFamily ) const

override

Whether the calculator supports a method family.

Parameters

methodFamily Identifier for the method family.

Returns: Whether the calculator supports a method family.

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

src/Swoose/Swoose/MolecularMechanics/MolecularMechanicsCalculator.h
src/Swoose/Swoose/MolecularMechanics/MolecularMechanicsCalculator.cpp

Public Member Functions

Protected Attributes

Detailed Description

Member Function Documentation