Inheritance diagram for OrientCorrApp:

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Collaboration diagram for OrientCorrApp:

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Static Public Member Functions
static std::unique_ptr< NBList >	CreateNBSearch ()

Protected Attributes
votca::tools::HistogramNew	cor_

votca::tools::HistogramNew	count_

votca::tools::HistogramNew	cor_excl_

votca::tools::HistogramNew	count_excl_

double	cut_off_

votca::Index	nbins_

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

Static Protected Attributes
static string	nbmethod_

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

bool	DoThreaded () override

bool	SynchronizeThreads () override

void	BeginEvaluate (Topology top, Topology top_ref) override
	called before the first frame

void	EndEvaluate () override
	called after the last frame

std::unique_ptr< CsgApplication::Worker >	ForkWorker (void) override

void	MergeWorker (Worker *worker) 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 34 of file orientcorr.cc.

Member Function Documentation

◆ BeginEvaluate()

void OrientCorrApp::BeginEvaluate	(	Topology *	top,
		Topology *	top_ref
	)

overrideprivatevirtual

called before the first frame

Reimplemented from votca::csg::CsgApplication.

Definition at line 145 of file orientcorr.cc.

◆ CreateNBSearch()

std::unique_ptr< NBList > OrientCorrApp::CreateNBSearch ( )

static

Definition at line 131 of file orientcorr.cc.

◆ DoThreaded()

bool OrientCorrApp::DoThreaded ( void )

inlineoverrideprivatevirtual

Reimplemented from votca::csg::CsgApplication.

Definition at line 55 of file orientcorr.cc.

◆ DoTrajectory()

bool OrientCorrApp::DoTrajectory ( void )

inlineoverrideprivatevirtual

overload and return true to enable trajectory command line options

Reimplemented from votca::csg::CsgApplication.

Definition at line 53 of file orientcorr.cc.

◆ EndEvaluate()

void OrientCorrApp::EndEvaluate ( )

overrideprivatevirtual

called after the last frame

Reimplemented from votca::csg::CsgApplication.

Definition at line 253 of file orientcorr.cc.

◆ ForkWorker()

std::unique_ptr< CsgApplication::Worker > OrientCorrApp::ForkWorker ( void )

overrideprivatevirtual

User is required to overload ForkWorker and initialize workers.

Returns: worker

Reimplemented from votca::csg::CsgApplication.

Definition at line 153 of file orientcorr.cc.

◆ HelpText()

void OrientCorrApp::HelpText ( ostream & out )

inlineoverrideprivatevirtual

help text of application without version information

Parameters

out	ostream for output

Implements votca::tools::Application.

Definition at line 38 of file orientcorr.cc.

◆ Initialize()

void OrientCorrApp::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 114 of file orientcorr.cc.

◆ MergeWorker()

void OrientCorrApp::MergeWorker ( Worker * worker )

overrideprivatevirtual

User is required to overload MergeWorker and merge data from each worker.

Parameters

worker

Reimplemented from votca::csg::CsgApplication.

Definition at line 244 of file orientcorr.cc.

◆ ProgramName()

string OrientCorrApp::ProgramName ( )

inlineoverrideprivatevirtual

program name

Returns: string with program name

overload this function to set the program name

Implements votca::tools::Application.

Definition at line 36 of file orientcorr.cc.

◆ SynchronizeThreads()

bool OrientCorrApp::SynchronizeThreads ( void )

inlineoverrideprivatevirtual

Reimplemented from votca::csg::CsgApplication.

Definition at line 57 of file orientcorr.cc.

Member Data Documentation

◆ cor_

votca::tools::HistogramNew OrientCorrApp::cor_

protected

Definition at line 74 of file orientcorr.cc.

◆ cor_excl_

votca::tools::HistogramNew OrientCorrApp::cor_excl_

protected

Definition at line 76 of file orientcorr.cc.

◆ count_

votca::tools::HistogramNew OrientCorrApp::count_

protected

Definition at line 75 of file orientcorr.cc.

◆ count_excl_

votca::tools::HistogramNew OrientCorrApp::count_excl_

protected

Definition at line 77 of file orientcorr.cc.

◆ cut_off_

double OrientCorrApp::cut_off_

protected

Definition at line 79 of file orientcorr.cc.

◆ nbins_

votca::Index OrientCorrApp::nbins_

protected

Definition at line 80 of file orientcorr.cc.

◆ nbmethod_

string OrientCorrApp::nbmethod_

staticprotected

Definition at line 78 of file orientcorr.cc.

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

csg/src/csgapps/orientcorr/orientcorr.cc

Static Public Member Functions

Protected Attributes

Static Protected Attributes

Private Member Functions

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ BeginEvaluate()

◆ CreateNBSearch()

◆ DoThreaded()

◆ DoTrajectory()

◆ EndEvaluate()

◆ ForkWorker()

◆ HelpText()

◆ Initialize()

◆ MergeWorker()

◆ ProgramName()

◆ SynchronizeThreads()

Member Data Documentation

◆ cor_

◆ cor_excl_

◆ count_

◆ count_excl_

◆ cut_off_

◆ nbins_

◆ nbmethod_