Mock class for a QM calculator to use in QM/MM tests. More...

#include <MockQmCalculator.h>

Inheritance diagram for Scine::Swoose::MockQmCalculator:

Collaboration diagram for Scine::Swoose::MockQmCalculator:

Public Member Functions
	MockQmCalculator ()
	Default Constructor.

	~MockQmCalculator () final=default
	Default Destructor.

	MockQmCalculator (const MockQmCalculator &rhs)
	Copy Constructor.

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 std::unique_ptr<AtomCollection>. More...

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

const Utils::PositionCollection &	getPositions () const override
	Getter for the coordinates of the underlying 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 analytically. By some method analytical hessian calculation is not possible. In this case the hessian calculation is done seminumerically.

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

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

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

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

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

std::string	getFileNameBase () const
	Getter for the file name base string.

std::string	getCalculationDirectory () const
	Getter for the calculation directory.

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

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

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

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

Detailed Description

Mock class for a QM calculator to use in QM/MM tests.

Member Function Documentation

const Utils::Results & Scine::Swoose::MockQmCalculator::calculate ( std::string description )

override

The main function running calculations (dummy).

Parameters

description The calculation description.

Returns: 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< Core::State > Scine::Swoose::MockQmCalculator::getState ( ) const

final

Implements Core::StateHandableObject::getState().

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

std::unique_ptr< Utils::AtomCollection > Scine::Swoose::MockQmCalculator::getStructure ( ) const

override

Gets the molecular structure as a std::unique_ptr<AtomCollection>.

Returns: std::unique_ptr<AtomCollection>

void Scine::Swoose::MockQmCalculator::loadState ( std::shared_ptr< Core::State > state )

final

Implements Core::StateHandableObject::loadState().

Parameters

state The new state.

void Scine::Swoose::MockQmCalculator::modifyPositions ( Utils::PositionCollection newPositions )

override

Allows to modify the positions of the underlying AtomCollection.

Parameters

newPositions the new positions to be assigned to the underlying AtomCollection

std::string Scine::Swoose::MockQmCalculator::name ( ) const

override

Getter for the name of the Calculator.

Returns: Returns the name of the Calculator.

Utils::Results & Scine::Swoose::MockQmCalculator::results ( )

override

Accessor for the saved instance of Results.

Returns: Results& The results of the previous calculation.

const Utils::Results & Scine::Swoose::MockQmCalculator::results ( ) const

override

Constant accessor for the Results.

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

void Scine::Swoose::MockQmCalculator::setRequiredProperties ( const Utils::PropertyList & requiredProperties )

override

Sets the properties to calculate.

Parameters

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

void Scine::Swoose::MockQmCalculator::setStructure ( const Utils::AtomCollection & structure )

override

Changes the molecular structure to calculate.

Parameters

structure A new AtomCollection to save.

Utils::Settings & Scine::Swoose::MockQmCalculator::settings ( )

override

Accessor for the settings.

Returns: Settings& The settings.

const Utils::Settings & Scine::Swoose::MockQmCalculator::settings ( ) const

override

Constant accessor for the settings.

Returns: const Settings& The settings.

bool Scine::Swoose::MockQmCalculator::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/Tests/TestUtilities/MockQmCalculator.h
src/Swoose/Tests/TestUtilities/MockQmCalculator.cpp

Public Member Functions

Static Public Attributes

Detailed Description

Member Function Documentation