XtpRun Class Reference

Inheritance diagram for XtpRun:

Collaboration diagram for XtpRun:

Public Member Functions
	XtpRun ()=default
	~XtpRun ()=default
std::string	ProgramName () final
	program name
void	HelpText (std::ostream &out) final
	help text of application without version information
Public Member Functions inherited from votca::xtp::StateApplication
	StateApplication ()=default
	~StateApplication () override=default
Public Member Functions inherited from votca::xtp::XtpApplication
	XtpApplication ()
	~XtpApplication () override
void	Initialize () final
	Adds program options to the executable.
bool	EvaluateOptions () final
	Process command line options.
void	Run () final
	Main body of application.
void	ShowHelpText (std::ostream &out) final
Public Member Functions inherited from votca::tools::Application
	Application ()
virtual	~Application ()
int	Exec (int argc, char **argv)
	executes the program
virtual std::string	ProgramName ()=0
	program name
virtual std::string	VersionString ()
	version string of application
virtual void	HelpText (std::ostream &out)=0
	help text of application without version information
virtual void	Initialize ()=0
	Initialize application data.
virtual bool	EvaluateOptions ()=0
	Process command line options.
void	CheckRequired (const std::string &option_name, const std::string &error_msg="")
	Check weather required option is set.
virtual void	Run ()=0
	Main body of application.
boost::program_options::options_description_easy_init	AddProgramOptions (const std::string &group="")
	add option for command line
boost::program_options::variables_map &	OptionsMap ()
	get available program options & descriptions
boost::program_options::options_description &	OptionsDesc ()
boost::program_options::options_description &	VisibleOptions ()
	filters out the Hidden group from the options descriptions
void	StopExecution ()
	call StopExecution after EvaluateOptions

Protected Member Functions
void	CreateCalculator (const std::string &name)
void	ConfigCalculator ()
bool	savetoStateFile () const final
bool	EvaluateFrame (votca::xtp::Topology &top) final
std::string	CalculatorType () const
void	CheckOptions () final
std::vector< std::string >	CalculatorNames () const
void	AddCommandLineOpt () final
Protected Member Functions inherited from votca::xtp::StateApplication
virtual bool	savetoStateFile () const =0
virtual void	ConfigCalculator ()=0
virtual bool	EvaluateFrame (Topology &top)=0
void	EvaluateSpecificOptions () final
virtual void	CheckOptions ()=0
void	execute () final
void	AddCommandLineOptions () final
virtual void	AddCommandLineOpt ()=0
virtual void	execute ()=0
virtual std::string	CalculatorType () const =0
virtual void	EvaluateSpecificOptions ()=0
virtual std::vector< std::string >	CalculatorNames () const =0
virtual void	CreateCalculator (const std::string &name)=0
virtual void	AddCommandLineOptions ()=0
virtual void	ShowHelpText (std::ostream &out)

Private Attributes
std::unique_ptr< xtp::QMCalculator >	calc_ = nullptr

Additional Inherited Members
Protected Attributes inherited from votca::xtp::XtpApplication
votca::tools::Property	options_
Protected Attributes inherited from votca::tools::Application
std::map< std::string, boost::program_options::options_description >	op_groups_
bool	continue_execution_ = true

Detailed Description

Definition at line 28 of file xtp_run.cc.

Constructor & Destructor Documentation

XtpRun()

XtpRun::XtpRun ( )

default

~XtpRun()

XtpRun::~XtpRun ( )

default

Member Function Documentation

AddCommandLineOpt()

void XtpRun::AddCommandLineOpt ( )

inlinefinalprotectedvirtual

Implements votca::xtp::StateApplication.

Definition at line 51 of file xtp_run.cc.

CalculatorNames()

std::vector< std::string > XtpRun::CalculatorNames ( ) const

inlineprotectedvirtual

Implements votca::xtp::XtpApplication.

Definition at line 47 of file xtp_run.cc.

CalculatorType()

std::string XtpRun::CalculatorType ( ) const

inlineprotectedvirtual

Implements votca::xtp::XtpApplication.

Definition at line 45 of file xtp_run.cc.

CheckOptions()

void XtpRun::CheckOptions ( )

inlinefinalprotectedvirtual

Implements votca::xtp::StateApplication.

Definition at line 46 of file xtp_run.cc.

ConfigCalculator()

void XtpRun::ConfigCalculator ( )

protectedvirtual

Implements votca::xtp::StateApplication.

Definition at line 61 of file xtp_run.cc.

CreateCalculator()

void XtpRun::CreateCalculator ( const std::string &  name )

protectedvirtual

Implements votca::xtp::XtpApplication.

Definition at line 57 of file xtp_run.cc.

EvaluateFrame()

bool XtpRun::EvaluateFrame ( votca::xtp::Topology &  top )

finalprotectedvirtual

Implements votca::xtp::StateApplication.

Definition at line 68 of file xtp_run.cc.

HelpText()

void XtpRun::HelpText ( std::ostream &  out )

inlinefinalvirtual

help text of application without version information

Parameters

out	ostream for output

Implements votca::tools::Application.

Definition at line 35 of file xtp_run.cc.

ProgramName()

std::string XtpRun::ProgramName ( )

inlinefinalvirtual

program name

Returns

string with program name

overload this function to set the program name

Implements votca::tools::Application.

Definition at line 33 of file xtp_run.cc.

savetoStateFile()

bool XtpRun::savetoStateFile ( ) const

inlinefinalprotectedvirtual

Implements votca::xtp::StateApplication.

Definition at line 42 of file xtp_run.cc.

Member Data Documentation

calc_

std::unique_ptr<xtp::QMCalculator> XtpRun::calc_ = nullptr

private

Definition at line 54 of file xtp_run.cc.

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

• xtp/src/tools/xtp_run.cc