GlobalSearch::Optimizer Class Reference

The Optimizer class provides an interface between an OptBase instance and an external optimization engine. More...

#include <globalsearch/optimizer.h>

Public Slots
virtual bool	setTemplate (const QString &filename, const QString &templateData, int optStepIndex)
virtual bool	setTemplate (const QString &filename, const QStringList &templateData)
virtual bool	appendTemplate (const QString &filename, const QString &templateData)
virtual bool	removeAllTemplatesForOptStep (int optStepIndex)
virtual bool	setData (const QString &identifier, const QVariant &data)
void	setUser1 (const QString &s)
void	setUser2 (const QString &s)
void	setUser3 (const QString &s)
void	setUser4 (const QString &s)
QString	localRunCommand () const
QStringList	localRunArgs () const
QString	stdinFilename () const
QString	stdoutFilename () const
QString	stderrFilename () const
virtual QHash< QString, QString >	getInterpretedTemplates (Structure *s)
bool	hasDialog ()
virtual QDialog *	dialog ()
Public Member Functions
	Optimizer (OptBase *parent, const QString &filename="")
virtual	~Optimizer ()
virtual void	readSettings (const QString &filename="")
virtual void	writeSettings (const QString &filename="")
virtual QString	getIDString ()
virtual int	getNumberOfOptSteps ()
virtual bool	isReadyToSearch (QString *err)
virtual bool	checkIfOutputFileExists (Structure s, bool exists)
virtual bool	checkForSuccessfulOutput (Structure s, bool success)
virtual bool	update (Structure *structure)
virtual bool	load (Structure *structure)
virtual bool	read (Structure *structure, const QString &filename)
virtual QString	getTemplate (const QString &filename, int optStepIndex)
virtual QStringList	getTemplate (const QString &filename)
virtual QVariant	getData (const QString &identifier)
virtual QStringList	getTemplateNames ()
virtual QStringList	getDataIdentifiers ()
QString	getUser1 ()
QString	getUser2 ()
QString	getUser3 ()
QString	getUser4 ()
Protected Slots
virtual void	updateQueueInterface ()
Protected Member Functions
virtual void	readTemplatesFromSettings (const QString &filename="")
virtual void	writeTemplatesToSettings (const QString &filename="")
virtual void	readUserValuesFromSettings (const QString &filename="")
virtual void	writeUserValuesToSettings (const QString &filename="")
virtual void	readDataFromSettings (const QString &filename="")
virtual void	writeDataToSettings (const QString &filename="")
QHash< QString, QStringList > &	resolveTemplateHash (const QString &filename)
const QHash< QString, QStringList > &	resolveTemplateHash (const QString &filename) const
virtual void	fixTemplateLengths ()
Protected Attributes
QHash< QString, QVariant >	m_data
QHash< QString, QStringList >	m_templates
QHash< QString, QStringList >	m_QITemplates
QString	m_completionFilename
QStringList	m_completionStrings
QStringList	m_outputFilenames
QString	m_localRunCommand
QStringList	m_localRunArgs
QString	m_stdinFilename
QString	m_stdoutFilename
QString	m_stderrFilename
QString	m_user1
QString	m_user2
QString	m_user3
QString	m_user4
OptBase *	m_opt
QString	m_idString
Friends
class	OptimizerConfigDialog

Detailed Description

The Optimizer class provides an interface between an OptBase instance and an external optimization engine.

Author:: David C. Lonie

The Optimizer class standardizes communication between an OptBase instance and an external chemical optimization engine, such as GAMESS, ADF, VASP, etc.

The file contents may be set using the setTemplate, appendTemplate, and removeTemplate functions. These will be passed through the associated OptBase's template interpreter prior to writing.

Once the Optimizer is attached to the OptBase instance and the templates are set, the QueueManager handles all job submission, file writing, and Structure updating automatically.

Definition at line 52 of file optimizer.h.

Constructor & Destructor Documentation

GlobalSearch::Optimizer::Optimizer	(	OptBase *	parent,
		const QString &	filename = `""`
	)			`[explicit]`

Constructor

Parameters:

	parent	OptBase parent
	filename	Optional filename to load data from (scheme or resume file)

Definition at line 41 of file optimizer.cpp.

References m_idString, m_opt, m_stderrFilename, m_stdinFilename, m_stdoutFilename, GlobalSearch::OptBase::queueInterface(), readSettings(), and updateQueueInterface().

GlobalSearch::Optimizer::~Optimizer ( ) [virtual]

Destructor

Definition at line 107 of file optimizer.cpp.

Member Function Documentation

bool GlobalSearch::Optimizer::appendTemplate	(	const QString &	filename,
		const QString &	templateData
	)			`[virtual, slot]`

Add a new optimization step for a given filename.

Parameters:

	filename	Filename identifying the template
	templateData	Template string of the new optimization step.

Returns:: True if successful, false otherwise.

Definition at line 574 of file optimizer.cpp.

References m_QITemplates, m_templates, and resolveTemplateHash().

bool GlobalSearch::Optimizer::checkForSuccessfulOutput	(	Structure *	s,
		bool *	success
	)			`[virtual]`

Check m_completionFilename for any of the m_completionStrings in the working directory of Structure s. If any are found, success is set to true.

Note:: This function uses the argument success to report whether or not m_completionFileName contains any m_completionStrings. The return value indicates whether the file check was performed without errors (e.g. network errors).

Returns:: True if the test encountered no errors, false otherwise.

Definition at line 363 of file optimizer.cpp.

References GlobalSearch::QueueInterface::grepFile(), m_completionFilename, m_completionStrings, m_opt, and GlobalSearch::OptBase::queueInterface().

bool GlobalSearch::Optimizer::checkIfOutputFileExists	(	Structure *	s,
		bool *	exists
	)			`[virtual]`

Check if the file m_completionFilename exists in the working directory of Structure s and store the result in exists.

Note:: This function uses the argument exists to report whether or not the file exists. The return value indicates whether the file check was performed without errors (e.g. network errors).

Returns:: True if the test encountered no errors, false otherwise.

Definition at line 356 of file optimizer.cpp.

References GlobalSearch::QueueInterface::checkIfFileExists(), m_completionFilename, m_opt, and GlobalSearch::OptBase::queueInterface().

void GlobalSearch::Optimizer::fixTemplateLengths ( ) [protected, virtual]

Ensure that all template lists in m_templates and m_QITemplates contain getNumberOfOptSteps() optimization steps.

If a template list has too few entries, empty strings are appended.

Definition at line 663 of file optimizer.cpp.

References getNumberOfOptSteps(), m_QITemplates, and m_templates.

Referenced by readTemplatesFromSettings().

QVariant GlobalSearch::Optimizer::getData ( const QString & identifier ) [virtual]

Get generic data associated with the optimizer.

Parameters:

identifier

QString identifying the data needed.

Returns:: A QVariant version of the generic data.

Definition at line 616 of file optimizer.cpp.

References m_data.

virtual QStringList GlobalSearch::Optimizer::getDataIdentifiers ( ) [inline, virtual]

Returns:: All strings that identify valid generic data sets.

Definition at line 217 of file optimizer.h.

References m_data.

Referenced by readDataFromSettings(), and writeDataToSettings().

virtual QString GlobalSearch::Optimizer::getIDString ( ) [inline, virtual]

Returns:: A string identifying the Optimizer

Definition at line 96 of file optimizer.h.

References m_idString.

Referenced by readDataFromSettings(), readTemplatesFromSettings(), readUserValuesFromSettings(), GlobalSearch::AbstractEditTab::saveScheme(), writeDataToSettings(), writeTemplatesToSettings(), and writeUserValuesToSettings().

QHash< QString, QString > GlobalSearch::Optimizer::getInterpretedTemplates ( Structure * s ) [virtual, slot]

Interpret all templates in m_templates at the Structure's current optimization step.

Parameters:

s

Structure of interest

Returns:: A hash containing the interpreted templates, key: filename, value: file contents

Definition at line 281 of file optimizer.cpp.

References GlobalSearch::Structure::getCurrentOptStep(), GlobalSearch::Structure::getIDString(), getNumberOfOptSteps(), GlobalSearch::OptBase::interpretTemplate(), m_opt, m_QITemplates, m_templates, and GlobalSearch::OptBase::optimizer().

Referenced by GlobalSearch::QueueInterface::writeInputFiles().

int GlobalSearch::Optimizer::getNumberOfOptSteps ( ) [virtual]

Returns:: The total number of optimization steps

Definition at line 526 of file optimizer.cpp.

References m_templates.

Referenced by GlobalSearch::AbstractEditTab::appendOptStep(), fixTemplateLengths(), getInterpretedTemplates(), getTemplate(), GlobalSearch::AbstractEditTab::populateOptStepList(), removeAllTemplatesForOptStep(), GlobalSearch::AbstractEditTab::removeCurrentOptStep(), GlobalSearch::AbstractEditTab::saveCurrentTemplate(), setTemplate(), GlobalSearch::AbstractEditTab::updateEditWidget(), and updateQueueInterface().

QStringList GlobalSearch::Optimizer::getTemplate ( const QString & filename ) [virtual]

Return a list of all templates for a given filename

Parameters:

filename

Filename of template

Returns:: A list of all template matching the given filename, in order of optimization step.

Definition at line 566 of file optimizer.cpp.

References m_QITemplates, m_templates, and resolveTemplateHash().

QString GlobalSearch::Optimizer::getTemplate	(	const QString &	filename,
		int	optStepIndex
	)			`[virtual]`

Return a specified template.

Parameters:

	filename	Filename of template
	optStepIndex	Optimization step index of template to retrieve.

Returns:: The requested template

Definition at line 556 of file optimizer.cpp.

References getNumberOfOptSteps(), m_QITemplates, m_templates, and resolveTemplateHash().

Referenced by GlobalSearch::AbstractEditTab::updateEditWidget().

virtual QStringList GlobalSearch::Optimizer::getTemplateNames ( ) [inline, virtual]

Returns:: All filenames that the optimizer can store templates for.

Definition at line 212 of file optimizer.h.

References m_templates.

Referenced by GlobalSearch::AbstractEditTab::getTemplateNames(), readTemplatesFromSettings(), and writeTemplatesToSettings().

QString GlobalSearch::Optimizer::getUser1 ( ) [inline]

Returns:: A user customizable string that is used in template interpretation.

Definition at line 223 of file optimizer.h.

References m_user1.

Referenced by GlobalSearch::OptBase::interpretKeyword_base(), and GlobalSearch::AbstractEditTab::updateGUI().

QString GlobalSearch::Optimizer::getUser2 ( ) [inline]

Returns:: A user customizable string that is used in template interpretation.

Definition at line 229 of file optimizer.h.

References m_user2.

Referenced by GlobalSearch::OptBase::interpretKeyword_base(), and GlobalSearch::AbstractEditTab::updateGUI().

QString GlobalSearch::Optimizer::getUser3 ( ) [inline]

Returns:: A user customizable string that is used in template interpretation.

Definition at line 235 of file optimizer.h.

References m_user3.

Referenced by GlobalSearch::OptBase::interpretKeyword_base(), and GlobalSearch::AbstractEditTab::updateGUI().

QString GlobalSearch::Optimizer::getUser4 ( ) [inline]

Returns:: A user customizable string that is used in template interpretation.

Definition at line 241 of file optimizer.h.

References m_user4.

Referenced by GlobalSearch::OptBase::interpretKeyword_base(), and GlobalSearch::AbstractEditTab::updateGUI().

virtual bool GlobalSearch::Optimizer::isReadyToSearch ( QString * err ) [inline, virtual]

Check that all mandatory internal variables are set. Check this before starting a search.

Parameters:

err

String to be overwritten with an error message

Returns:: true if all variables are initialized, false otherwise. If false, err will be overwritten with a user-friendly error message.

Definition at line 113 of file optimizer.h.

bool GlobalSearch::Optimizer::load ( Structure * structure ) [virtual]

Update the Structure from the files in the Structure's local file path.

Parameters:

structure

Structure to be updated.

Returns:: True if successful, false otherwise.

See also:: update; read

Definition at line 424 of file optimizer.cpp.

References m_opt, m_outputFilenames, read(), and GlobalSearch::OptBase::warning().

QStringList GlobalSearch::Optimizer::localRunArgs ( ) const [inline, slot]

Command line arguments used in local execution

Details given in m_localRunCommand.

See also:: stdinFilename; stdoutFilename; stderrFilename; m_localRunCommand; m_stdinFilename; m_stdoutFilename; m_stderrFilename

Definition at line 361 of file optimizer.h.

References m_localRunArgs.

QString GlobalSearch::Optimizer::localRunCommand ( ) const [inline, slot]

Command line used in local execution

Details given in m_localRunCommand.

See also:: localRunArgs; stdinFilename; stdoutFilename; stderrFilename; m_localRunCommand; m_localRunArgs; m_stdinFilename; m_stdoutFilename; m_stderrFilename

Definition at line 346 of file optimizer.h.

References m_localRunCommand.

bool GlobalSearch::Optimizer::read	(	Structure *	structure,
		const QString &	filename
	)			`[virtual]`

Update the Structure from the specified filename.

Parameters:

	structure	Structure to be updated
	filename	Filename to read

Returns:: True if successful, false otherwise.

See also:: update; load

Definition at line 445 of file optimizer.cpp.

References GlobalSearch::OptBase::error(), GlobalSearch::Structure::getIDString(), GlobalSearch::OptBase::isStarting, m_opt, GlobalSearch::OptBase::sOBMutex, GlobalSearch::Structure::updateAndAddToHistory(), GlobalSearch::Structure::updateAndSkipHistory(), and GlobalSearch::OptBase::warning().

Referenced by load(), and update().

void GlobalSearch::Optimizer::readDataFromSettings ( const QString & filename = "" ) [protected, virtual]

Parameters:

filename

Scheme or state file from which to load all generic data values in m_data

Definition at line 175 of file optimizer.cpp.

References getDataIdentifiers(), getIDString(), GlobalSearch::OptBase::getIDString(), m_data, and m_opt.

Referenced by readSettings().

void GlobalSearch::Optimizer::readSettings ( const QString & filename = "" ) [virtual]

Read optimizer data from file (.scheme or .state). If called without an argument, this function does nothing, i.e. it will not read optimizer data from the system config file.

Parameters:

filename

Scheme or state file to load data from.

See also:: writeSettings

Definition at line 111 of file optimizer.cpp.

References readDataFromSettings(), readTemplatesFromSettings(), and readUserValuesFromSettings().

Referenced by Optimizer().

void GlobalSearch::Optimizer::readTemplatesFromSettings ( const QString & filename = "" ) [protected, virtual]

Parameters:

filename

Scheme or state file from which to load all templates in m_templates

Definition at line 125 of file optimizer.cpp.

References fixTemplateLengths(), GlobalSearch::QueueInterface::getIDString(), getIDString(), GlobalSearch::OptBase::getIDString(), getTemplateNames(), m_opt, m_QITemplates, m_templates, and GlobalSearch::OptBase::queueInterface().

Referenced by readSettings().

void GlobalSearch::Optimizer::readUserValuesFromSettings ( const QString & filename = "" ) [protected, virtual]

Parameters:

filename

Scheme or state file from which to load all user values (m_user[1-4])

Definition at line 161 of file optimizer.cpp.

References getIDString(), GlobalSearch::OptBase::getIDString(), m_opt, m_user1, m_user2, m_user3, and m_user4.

Referenced by readSettings().

bool GlobalSearch::Optimizer::removeAllTemplatesForOptStep ( int optStepIndex ) [virtual, slot]

Removes all template entries for the given optstep.

Note:: This function will remove the template for the current Optimizer and QueueInterface, but will not modify any "data" entries in the Optimizer.

Parameters:

optStepIndex

Optimization step index to remove

Returns:: True if successful, false otherwise.

Definition at line 584 of file optimizer.cpp.

References getNumberOfOptSteps(), m_QITemplates, and m_templates.

Referenced by GlobalSearch::AbstractEditTab::removeCurrentOptStep().

const QHash< QString, QStringList > & GlobalSearch::Optimizer::resolveTemplateHash ( const QString & filename ) const [protected]

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. Determine which internal template hash contains filename and return a reference to the correct hash.

Definition at line 644 of file optimizer.cpp.

References m_QITemplates, and m_templates.

QHash< QString, QStringList > & GlobalSearch::Optimizer::resolveTemplateHash ( const QString & filename ) [protected]

Determine which internal template hash contains filename and return a reference to the correct hash.

Definition at line 624 of file optimizer.cpp.

References m_QITemplates, and m_templates.

Referenced by appendTemplate(), getTemplate(), and setTemplate().

bool GlobalSearch::Optimizer::setData	(	const QString &	identifier,
		const QVariant &	data
	)			`[virtual, slot]`

Set a generic data entry.

Parameters:

	identifier	A valid data identifier
	data	QVariant of data

Returns:: True if successful, false otherwise.

See also:: getData; getDataIdentifiers

Definition at line 608 of file optimizer.cpp.

References m_data.

bool GlobalSearch::Optimizer::setTemplate	(	const QString &	filename,
		const QStringList &	templateData
	)			`[virtual, slot]`

Set all templates for the specified filename.

Parameters:

	filename	Filename of template
	templateData	List of template strings in order of optimization step

Returns:: True if successful, false otherwise.

Definition at line 545 of file optimizer.cpp.

References m_QITemplates, m_templates, and resolveTemplateHash().

bool GlobalSearch::Optimizer::setTemplate	(	const QString &	filename,
		const QString &	templateData,
		int	optStepIndex
	)			`[virtual, slot]`

Set the template for the specified filename and optimization step.

Parameters:

	filename	Filename of template
	templateData	Template string
	optStepIndex	Optimization step (index, starts at 0)

Returns:: True if successful, false otherwise.

Definition at line 533 of file optimizer.cpp.

References getNumberOfOptSteps(), m_QITemplates, m_templates, and resolveTemplateHash().

Referenced by GlobalSearch::AbstractEditTab::saveCurrentTemplate().

void GlobalSearch::Optimizer::setUser1 ( const QString & s ) [inline, slot]

Parameters:

s

A user customizable string that is used in template interpretation.

Definition at line 311 of file optimizer.h.

References m_user1.

Referenced by GlobalSearch::AbstractEditTab::updateUserValues().

void GlobalSearch::Optimizer::setUser2 ( const QString & s ) [inline, slot]

Parameters:

s

A user customizable string that is used in template interpretation.

Definition at line 317 of file optimizer.h.

References m_user2.

Referenced by GlobalSearch::AbstractEditTab::updateUserValues().

void GlobalSearch::Optimizer::setUser3 ( const QString & s ) [inline, slot]

Parameters:

s

A user customizable string that is used in template interpretation.

Definition at line 323 of file optimizer.h.

References m_user3.

Referenced by GlobalSearch::AbstractEditTab::updateUserValues().

void GlobalSearch::Optimizer::setUser4 ( const QString & s ) [inline, slot]

Parameters:

s

A user customizable string that is used in template interpretation.

Definition at line 329 of file optimizer.h.

References m_user4.

Referenced by GlobalSearch::AbstractEditTab::updateUserValues().

QString GlobalSearch::Optimizer::stderrFilename ( ) const [inline, slot]

Filename for standard error

Details given in m_localRunCommand.

See also:: localRunCommand; stdinFilename; stdoutFilename; m_localRunCommand; m_stdinFilename; m_stdoutFilename; m_stderrFilename

Definition at line 406 of file optimizer.h.

References m_stderrFilename.

QString GlobalSearch::Optimizer::stdinFilename ( ) const [inline, slot]

Filename for standard input

Details given in m_localRunCommand.

See also:: localRunCommand; stdoutFilename; stderrFilename; m_localRunCommand; m_stdinFilename; m_stdoutFilename; m_stderrFilename

Definition at line 376 of file optimizer.h.

References m_stdinFilename.

QString GlobalSearch::Optimizer::stdoutFilename ( ) const [inline, slot]

Filename for standard output

Details given in m_localRunCommand.

See also:: localRunCommand; stdinFilename; stderrFilename; m_localRunCommand; m_stdinFilename; m_stdoutFilename; m_stderrFilename

Definition at line 391 of file optimizer.h.

References m_stdoutFilename.

bool GlobalSearch::Optimizer::update ( Structure * structure ) [virtual]

Copy the files from the Structure's remote path to the local path, and then update the Structure based on the optimization results.

Parameters:

structure

Structure to be updated.

Returns:: True if successful, false otherwise.

See also:: load; read

Definition at line 387 of file optimizer.cpp.

References GlobalSearch::Structure::getIDString(), m_opt, m_outputFilenames, GlobalSearch::QueueInterface::prepareForStructureUpdate(), GlobalSearch::OptBase::queueInterface(), read(), GlobalSearch::Structure::setJobID(), GlobalSearch::Structure::stopOptTimer(), and GlobalSearch::OptBase::warning().

void GlobalSearch::Optimizer::updateQueueInterface ( ) [protected, virtual, slot]

Update the m_QITemplates hash.

Automatically connected to m_opt's queueInterfaceChanged signal. Should not need to be called directly.

Definition at line 337 of file optimizer.cpp.

References getNumberOfOptSteps(), GlobalSearch::QueueInterface::getTemplateFileNames(), m_opt, m_QITemplates, and GlobalSearch::OptBase::queueInterface().

Referenced by Optimizer().

void GlobalSearch::Optimizer::writeDataToSettings ( const QString & filename = "" ) [protected, virtual]

Parameters:

filename

Scheme or state file in which to write all generic data values in m_data

Definition at line 266 of file optimizer.cpp.

References getDataIdentifiers(), getIDString(), GlobalSearch::OptBase::getIDString(), m_data, and m_opt.

Referenced by writeSettings().

void GlobalSearch::Optimizer::writeSettings ( const QString & filename = "" ) [virtual]

Write optimizer data to file (.scheme or .state). If called without an argument, this function does nothing, i.e. it will not write optimizer data to the system config file.

Parameters:

filename

Scheme or state file to write data to.

See also:: readSettings

Definition at line 190 of file optimizer.cpp.

References m_opt, GlobalSearch::OptBase::queueInterface(), writeDataToSettings(), GlobalSearch::QueueInterface::writeSettings(), writeTemplatesToSettings(), and writeUserValuesToSettings().

void GlobalSearch::Optimizer::writeTemplatesToSettings ( const QString & filename = "" ) [protected, virtual]

Parameters:

filename

Scheme or state file in which to write all templates in m_templates

Definition at line 209 of file optimizer.cpp.

References GlobalSearch::QueueInterface::getIDString(), getIDString(), GlobalSearch::OptBase::getIDString(), getTemplateNames(), m_opt, m_QITemplates, m_templates, and GlobalSearch::OptBase::queueInterface().

Referenced by writeSettings().

void GlobalSearch::Optimizer::writeUserValuesToSettings ( const QString & filename = "" ) [protected, virtual]

Parameters:

filename

Scheme or state file in which to write all user values (m_user[1-4])

Definition at line 240 of file optimizer.cpp.

References getIDString(), GlobalSearch::OptBase::getIDString(), m_opt, m_user1, m_user2, m_user3, and m_user4.

Referenced by writeSettings().

Member Data Documentation

QString GlobalSearch::Optimizer::m_completionFilename [protected]

File to check if optimization has complete successfully.

See also:: m_completionString

Definition at line 529 of file optimizer.h.

Referenced by checkForSuccessfulOutput(), and checkIfOutputFileExists().

QStringList GlobalSearch::Optimizer::m_completionStrings [protected]

String to search for in m_completionFilename when checking if optimization has complete successfully.

See also:: m_completionFilename.

Definition at line 536 of file optimizer.h.

Referenced by checkForSuccessfulOutput().

QHash<QString, QVariant> GlobalSearch::Optimizer::m_data [protected]

Store generic data types. This is not commonly used, see XtalOpt's VASPOptimizer for an example where it is used to store information about pseudopotentials.

Definition at line 487 of file optimizer.h.

Referenced by getData(), getDataIdentifiers(), readDataFromSettings(), setData(), and writeDataToSettings().

QString GlobalSearch::Optimizer::m_idString [protected]

Unique identification string for this Optimizer.

Definition at line 675 of file optimizer.h.

Referenced by getIDString(), and Optimizer().

QStringList GlobalSearch::Optimizer::m_localRunArgs [protected]

Filename for standard input

Details given in m_localRunCommand.

See also:: localRunCommand; stdinFilename; stdoutFilename; stderrFilename; m_localRunCommand; m_stdoutFilename; m_stderrFilename

Definition at line 596 of file optimizer.h.

Referenced by localRunArgs().

QString GlobalSearch::Optimizer::m_localRunCommand [protected]

Commandline instruction to run this program locally

Three common scenarios:

VASP-esque: $ vasp Runs in working directory reading from predefined input filenames (ie. POSCAR). Set m_localRunCommand="vasp", m_localRunArgs empty, and m_stdinFilename=m_stdoutFilename=m_stderrFilename="";

GULP-esque: $ gulp < job.gin 1>job.got 2>job.err

Runs in working directory using redirection to specify input/output. Set m_localRunCommand="gulp", m_localRunArgs empty, m_stdinFilename="job.gin", m_stdoutFilename="job.got", m_stderrFilename="job.err".

MOPAC-esque: $ mopac job

Runs in working directory, specifying either an input filename or a base name. Put the executable name (and path, if needed) into m_localRunCommand="mopac", and args into m_localRunArgs[0]="job", m_stdinFilename=m_stdoutFilename=m_stderrFilename=""

Stdin/out/err is not used (="") by default.

See also:: localRunCommand; localRunArgs; stdinFilename; stdoutFilename; stderrFilename; m_stdinFilename; m_stdoutFilename; m_stderrFilename

Definition at line 581 of file optimizer.h.

Referenced by localRunCommand().

OptBase* GlobalSearch::Optimizer::m_opt [protected]

Cached pointer to the associated OptBase instance

Definition at line 670 of file optimizer.h.

Referenced by checkForSuccessfulOutput(), checkIfOutputFileExists(), dialog(), getInterpretedTemplates(), load(), Optimizer(), read(), readDataFromSettings(), readTemplatesFromSettings(), readUserValuesFromSettings(), update(), updateQueueInterface(), writeDataToSettings(), writeSettings(), writeTemplatesToSettings(), and writeUserValuesToSettings().

QStringList GlobalSearch::Optimizer::m_outputFilenames [protected]

List of filenames to check when updating structure (will be checked in order of index).

Definition at line 542 of file optimizer.h.

Referenced by load(), and update().

QHash<QString, QStringList > GlobalSearch::Optimizer::m_QITemplates [protected]

Stores all template data for the current QueueInterface. Key is the filename to be written and the value is a list of corresponding templates in order of optimization step.

Definition at line 523 of file optimizer.h.

Referenced by appendTemplate(), fixTemplateLengths(), getInterpretedTemplates(), getTemplate(), readTemplatesFromSettings(), removeAllTemplatesForOptStep(), resolveTemplateHash(), setTemplate(), updateQueueInterface(), and writeTemplatesToSettings().

QString GlobalSearch::Optimizer::m_stderrFilename [protected]

Filename for standard error

Details given in m_localRunCommand.

See also:: localRunCommand; stdinFilename; stdoutFilename; stderrFilename; m_localRunCommand; m_stdinFilename; m_stdoutFilename

Definition at line 641 of file optimizer.h.

Referenced by Optimizer(), and stderrFilename().

QString GlobalSearch::Optimizer::m_stdinFilename [protected]

Filename for standard input

Details given in m_localRunCommand.

See also:: localRunCommand; stdinFilename; stdoutFilename; stderrFilename; m_localRunCommand; m_stdoutFilename; m_stderrFilename

Definition at line 611 of file optimizer.h.

Referenced by Optimizer(), and stdinFilename().

QString GlobalSearch::Optimizer::m_stdoutFilename [protected]

Filename for standard output

Details given in m_localRunCommand.

See also:: localRunCommand; stdinFilename; stdoutFilename; stderrFilename; m_localRunCommand; m_stdinFilename; m_stderrFilename

Definition at line 626 of file optimizer.h.

Referenced by Optimizer(), and stdoutFilename().

QHash<QString, QStringList > GlobalSearch::Optimizer::m_templates [protected]

Stores all template data for this optimizer. Key is the filename to be written and the value is a list of corresponding templates in order of optimization step.

Definition at line 516 of file optimizer.h.

Referenced by appendTemplate(), fixTemplateLengths(), getInterpretedTemplates(), getNumberOfOptSteps(), getTemplate(), getTemplateNames(), readTemplatesFromSettings(), removeAllTemplatesForOptStep(), resolveTemplateHash(), setTemplate(), and writeTemplatesToSettings().