Calculator implementing the QM/MM method. More...

#include <QmmmCalculator.h>

Inheritance diagram for Scine::Qmmm::QmmmCalculator:

Collaboration diagram for Scine::Qmmm::QmmmCalculator:

Public Member Functions
	QmmmCalculator ()
	Constructor.

	~QmmmCalculator () override
	Destructor.

	QmmmCalculator (const QmmmCalculator &rhs)
	Copy Constructor.

void	setUnderlyingCalculators (std::vector< std::shared_ptr< Core::Calculator >> underlyingCalculators) override
	Sets the underlying QM and MM calculators.

void	addUnderlyingSettings () override
	Sets the underlying QM and MM calculators.

std::vector< std::shared_ptr < Core::Calculator > >	getUnderlyingCalculators () const override
	Gets the underlying QM and MM calculators.

void	setStructure (const Utils::AtomCollection &structure) override
	Changes the molecular structure to calculate. More...

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.

const Utils::Results &	calculate (std::string description) override
	The main function running calculations. More...

std::string	name () const override
	Getter for the name of the Calculator. More...

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...

bool	allowsPythonGILRelease () const override
	Whether the calculator has no underlying Python code and can therefore release the global interpreter lock in Python bindings.

std::shared_ptr < MolecularMechanics::MolecularMechanicsCalculator >	getMolecularMechanicsCalculator ()
	Getter for the MM calculator. More...

std::shared_ptr< Core::Calculator >	getQuantumMechanicsCalculator ()
	Getter for the QM calculator. More...

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

Static Public Attributes
static constexpr const char *	model = "QM-SFAM"

Detailed Description

Calculator implementing the QM/MM method.

Member Function Documentation

const Utils::Results & Scine::Qmmm::QmmmCalculator::calculate ( std::string description )

override

The main function running calculations.

Parameters

description The calculation description.

Returns: Utils::Result Return the result of the calculation. The object contains the properties that were given as requirement by the Calculator::setRequiredProperties function.

std::shared_ptr< MolecularMechanics::MolecularMechanicsCalculator > Scine::Qmmm::QmmmCalculator::getMolecularMechanicsCalculator ( )

Getter for the MM calculator.

Returns: The MM calculator.

std::shared_ptr< Core::Calculator > Scine::Qmmm::QmmmCalculator::getQuantumMechanicsCalculator ( )

Getter for the QM calculator.

Returns: The QM calculator.

std::shared_ptr< Core::State > Scine::Qmmm::QmmmCalculator::getState ( ) const

final

Implements Core::StateHandableObject::getState().

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

std::unique_ptr< Utils::AtomCollection > Scine::Qmmm::QmmmCalculator::getStructure ( ) const

override

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

Returns: a const Utils::AtomCollection&.

void Scine::Qmmm::QmmmCalculator::loadState ( std::shared_ptr< Core::State > )

final

Implements Core::StateHandableObject::loadState().

Parameters

state The new state.

void Scine::Qmmm::QmmmCalculator::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.

std::string Scine::Qmmm::QmmmCalculator::name ( ) const

override

Getter for the name of the Calculator.

Returns: Returns the name of the Calculator.

Utils::Results & Scine::Qmmm::QmmmCalculator::results ( )

override

Accessor for the saved instance of Utils::Results.

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

const Utils::Results & Scine::Qmmm::QmmmCalculator::results ( ) const

override

Constant accessor for the Utils::Results.

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

void Scine::Qmmm::QmmmCalculator::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.

void Scine::Qmmm::QmmmCalculator::setStructure ( const Utils::AtomCollection & structure )

override

Changes the molecular structure to calculate.

Parameters

structure A new Utils::AtomCollection to save.

Utils::Settings & Scine::Qmmm::QmmmCalculator::settings ( )

override

Accessor for the settings.

Returns: Utils::Settings& The settings.

const Utils::Settings & Scine::Qmmm::QmmmCalculator::settings ( ) const

override

Constant accessor for the settings.

Returns: const Utils::Settings& The settings.

bool Scine::Qmmm::QmmmCalculator::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/QMMM/QmmmCalculator.h
src/Swoose/Swoose/QMMM/QmmmCalculator.cpp

Public Member Functions

Static Public Attributes

Detailed Description

Member Function Documentation