CsgRadiiApp Class Reference

Inheritance diagram for CsgRadiiApp:

Collaboration diagram for CsgRadiiApp:

Protected Attributes
votca::tools::Average< double >	inv_r_hydr_
votca::tools::Average< double >	r_gyr_sq_
votca::tools::Average< double >	r_gyr_m_sq_
Protected Attributes inherited from votca::csg::CsgApplication
std::list< CGObserver * >	observers_
bool	do_mapping_
std::vector< std::unique_ptr< Worker > >	myWorkers_
Index	nframes_
bool	is_first_frame_
Index	nthreads_
tools::Mutex	nframesMutex_
tools::Mutex	traj_readerMutex_
std::vector< std::unique_ptr< tools::Mutex > >	threadsMutexesIn_
	stores Mutexes used to impose order for input
std::vector< std::unique_ptr< tools::Mutex > >	threadsMutexesOut_
	stores Mutexes used to impose order for output
std::unique_ptr< TrajectoryReader >	traj_reader_
Protected Attributes inherited from votca::tools::Application
std::map< std::string, boost::program_options::options_description >	op_groups_
bool	continue_execution_ = true

Private Member Functions
string	ProgramName () override
	program name
void	HelpText (ostream &out) override
	help text of application without version information
void	Initialize () override
	Initialize application data.
bool	DoTrajectory () override
	overload and return true to enable trajectory command line options
void	EndEvaluate () override
	called after the last frame
void	EvalConfiguration (Topology *top, Topology *top_ref) override

Additional Inherited Members
Public Member Functions inherited from votca::csg::CsgApplication
	CsgApplication ()=default
	~CsgApplication () override=default
void	Initialize () override
	Initialize application data.
bool	EvaluateOptions () override
	Process command line options.
void	Run (void) override
	Main body of application.
void	ShowHelpText (std::ostream &out) override
virtual bool	DoMapping (void)
	overload and return true to enable mapping command line options
virtual bool	DoMappingDefault (void)
	if DoMapping is true, will by default require mapping or not
virtual bool	DoTrajectory (void)
	overload and return true to enable trajectory command line options
virtual bool	DoThreaded (void)
virtual bool	SynchronizeThreads (void)
virtual bool	NeedsTopology (void)
	if topology is always needed
virtual bool	EvaluateTopology (Topology *, Topology *=nullptr)
	called after topology was loaded
void	AddObserver (CGObserver *observer)
virtual void	BeginEvaluate (Topology *top, Topology *top_ref=nullptr)
	called before the first frame
virtual void	EndEvaluate ()
	called after the last frame
virtual void	EvalConfiguration (Topology *top, Topology *top_ref=nullptr)
bool	ProcessData (Worker *worker)
	Gets frames from TrajectoryReader in an ordered way and, if successful, calls Worker::EvalConfiguration for that frame.
virtual std::unique_ptr< Worker >	ForkWorker (void)
virtual void	MergeWorker (Worker *worker)
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
virtual void	ShowHelpText (std::ostream &out)

Detailed Description

Definition at line 31 of file radii.cc.

Member Function Documentation

DoTrajectory()

bool CsgRadiiApp::DoTrajectory ( void  )

inlineoverrideprivatevirtual

overload and return true to enable trajectory command line options

Reimplemented from votca::csg::CsgApplication.

Definition at line 42 of file radii.cc.

EndEvaluate()

void CsgRadiiApp::EndEvaluate ( )

overrideprivatevirtual

called after the last frame

Reimplemented from votca::csg::CsgApplication.

Definition at line 127 of file radii.cc.

EvalConfiguration()

void CsgRadiiApp::EvalConfiguration ( Topology *  top, Topology *  top_ref  )

overrideprivatevirtual

Reimplemented from votca::csg::CsgApplication.

Definition at line 64 of file radii.cc.

HelpText()

void CsgRadiiApp::HelpText ( ostream &  out )

inlineoverrideprivatevirtual

help text of application without version information

Parameters

out	ostream for output

Implements votca::tools::Application.

Definition at line 33 of file radii.cc.

Initialize()

void CsgRadiiApp::Initialize ( )

overrideprivatevirtual

Initialize application data.

Initialize is called by run before parsing the command line. All necessary command line arguments can be added here

Reimplemented from votca::csg::CsgApplication.

Definition at line 139 of file radii.cc.

ProgramName()

string CsgRadiiApp::ProgramName ( )

inlineoverrideprivatevirtual

program name

Returns

string with program name

overload this function to set the program name

Implements votca::tools::Application.

Definition at line 32 of file radii.cc.

Member Data Documentation

inv_r_hydr_

votca::tools::Average<double> CsgRadiiApp::inv_r_hydr_

protected

Definition at line 51 of file radii.cc.

r_gyr_m_sq_

votca::tools::Average<double> CsgRadiiApp::r_gyr_m_sq_

protected

Definition at line 55 of file radii.cc.

r_gyr_sq_

votca::tools::Average<double> CsgRadiiApp::r_gyr_sq_

protected

Definition at line 53 of file radii.cc.

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

• csg/src/csgapps/radii/radii.cc