Inheritance diagram for Scine::Readuct::GeometryOptimizationTask:

Collaboration diagram for Scine::Readuct::GeometryOptimizationTask:

Public Member Functions
	GeometryOptimizationTask (std::vector< std::string > input, std::vector< std::string > output, std::shared_ptr< Core::Log > logger=nullptr)
	Construct a new GeometryOptimizationTask. More...

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

bool	run (SystemsMap &systems, Utils::UniversalSettings::ValueCollection taskSettings, bool testRunOnly=false, std::vector< std::function< void(const int &, const Utils::AtomCollection &, const Utils::Results &, const std::string &)>> observers={}) const final
	Executes the actual task represented by this class. More...

Public Member Functions inherited from Scine::Readuct::Task
	Task (std::vector< std::string > input, std::vector< std::string > output, std::shared_ptr< Core::Log > logger=nullptr)
	Construct a new Task. More...

const std::vector< std::string > &	input () const
	Getter for the expected names of the input systems. More...

const std::vector< std::string > &	output () const
	Getter for the names of the output systems generated by this task. More...

void	warningIfMultipleInputsGiven () const
	Warn if more than one input system was specified.

void	warningIfMultipleOutputsGiven () const
	Warn if more than one output system was specified.

bool	stopOnErrorExtraction (Utils::UniversalSettings::ValueCollection &taskSettings) const

Static Public Member Functions
static std::shared_ptr < Utils::GeometryOptimizerBase >	constructOptimizer (Core::Calculator &calc, std::string type, std::string cellType, bool isQmmm)

Static Public Member Functions inherited from Scine::Readuct::Task
static std::shared_ptr < Core::Calculator >	copyCalculator (SystemsMap &systems, const std::string &name, const std::string &taskName)

static std::string	falseTaskSettingsErrorMessage (const std::string &name)

Additional Inherited Members
Public Types inherited from Scine::Readuct::Task
using	SystemsMap = std::map< std::string, std::shared_ptr< Core::Calculator >>

Protected Attributes inherited from Scine::Readuct::Task
const std::vector< std::string >	_input

const std::vector< std::string >	_output

std::shared_ptr< Core::Log >	_logger

Constructor & Destructor Documentation

Scine::Readuct::GeometryOptimizationTask::GeometryOptimizationTask	(	std::vector< std::string >	input,
		std::vector< std::string >	output,
		std::shared_ptr< Core::Log >	logger = `nullptr`
	)

inline

Parameters

input	The input system names for the task.
output	The output system names for the task.
logger	The logger to/through which all text output will be handled.

Member Function Documentation

std::string Scine::Readuct::GeometryOptimizationTask::name ( ) const

inlineoverridevirtual

Getter for the tasks name.

bool Scine::Readuct::GeometryOptimizationTask::run	(	SystemsMap &	systems,
		Utils::UniversalSettings::ValueCollection	taskSettings,
		bool	test = `false`,
		std::vector< std::function< void(const int &, const Utils::AtomCollection &, const Utils::Results &, const std::string &)>>	observers = `{}`
	)		const

inlinefinalvirtual

Executes the actual task represented by this class.

Parameters

systems	A map for all current and new systems.
taskSettings	The settings for this run of the task.
test	If true does not run task, but checks input.
observers	Adds these additional observers to optimization algorithms.

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