Inheritance diagram for CsgFluctuations:

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Collaboration diagram for CsgFluctuations:

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Protected Attributes
votca::Index	nbins_

Eigen::VectorXd	N_avg_

Eigen::VectorXd	N_sq_avg_

string	filter_

string	refmol_

double	rmax_

double	rmin_

Eigen::Vector3d	ref_

votca::Index	nframes_

string	outfilename_

ofstream	outfile_

string	geometryinput_

bool	do_spherical_

votca::Index	dim_

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	EvaluateOptions () override
	Process command line options.

bool	DoTrajectory () override
	overload and return true to enable trajectory command line options

bool	DoMapping () override
	overload and return true to enable mapping command line options

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

void	EndEvaluate () override
	called after the last frame

void	EvalConfiguration (Topology conf, 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 32 of file fluctuations.cc.

Member Function Documentation

◆ BeginEvaluate()

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

inlineoverrideprivatevirtual

called before the first frame

Reimplemented from votca::csg::CsgApplication.

Definition at line 82 of file fluctuations.cc.

◆ DoMapping()

bool CsgFluctuations::DoMapping ( void )

inlineoverrideprivatevirtual

overload and return true to enable mapping command line options

Reimplemented from votca::csg::CsgApplication.

Definition at line 80 of file fluctuations.cc.

◆ DoTrajectory()

bool CsgFluctuations::DoTrajectory ( void )

inlineoverrideprivatevirtual

overload and return true to enable trajectory command line options

Reimplemented from votca::csg::CsgApplication.

Definition at line 79 of file fluctuations.cc.

◆ EndEvaluate()

void CsgFluctuations::EndEvaluate ( )

overrideprivatevirtual

called after the last frame

Reimplemented from votca::csg::CsgApplication.

Definition at line 209 of file fluctuations.cc.

◆ EvalConfiguration()

void CsgFluctuations::EvalConfiguration	(	Topology *	conf,
		Topology *	top_ref
	)

overrideprivatevirtual

Reimplemented from votca::csg::CsgApplication.

Definition at line 165 of file fluctuations.cc.

◆ EvaluateOptions()

bool CsgFluctuations::EvaluateOptions ( )

inlineoverrideprivatevirtual

Process command line options.

Returns: true to continue, false to stop

EvaluateOptions is called by Run after parsing the command line. return true if everything is ok, false to stop and show help text.

Reimplemented from votca::csg::CsgApplication.

Definition at line 71 of file fluctuations.cc.

◆ HelpText()

void CsgFluctuations::HelpText ( ostream & out )

inlineoverrideprivatevirtual

help text of application without version information

Parameters

out	ostream for output

Implements votca::tools::Application.

Definition at line 34 of file fluctuations.cc.

◆ Initialize()

void CsgFluctuations::Initialize ( )

inlineoverrideprivatevirtual

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 45 of file fluctuations.cc.

◆ ProgramName()

string CsgFluctuations::ProgramName ( )

inlineoverrideprivatevirtual

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 fluctuations.cc.

Member Data Documentation

◆ dim_

votca::Index CsgFluctuations::dim_

protected

Definition at line 156 of file fluctuations.cc.

◆ do_spherical_

bool CsgFluctuations::do_spherical_

protected

Definition at line 155 of file fluctuations.cc.

◆ filter_

string CsgFluctuations::filter_

protected

Definition at line 146 of file fluctuations.cc.

◆ geometryinput_

string CsgFluctuations::geometryinput_

protected

Definition at line 154 of file fluctuations.cc.

◆ N_avg_

Eigen::VectorXd CsgFluctuations::N_avg_

protected

Definition at line 143 of file fluctuations.cc.

◆ N_sq_avg_

Eigen::VectorXd CsgFluctuations::N_sq_avg_

protected

Definition at line 145 of file fluctuations.cc.

◆ nbins_

votca::Index CsgFluctuations::nbins_

protected

Definition at line 142 of file fluctuations.cc.

◆ nframes_

votca::Index CsgFluctuations::nframes_

protected

Definition at line 151 of file fluctuations.cc.

◆ outfile_

ofstream CsgFluctuations::outfile_

protected

Definition at line 153 of file fluctuations.cc.

◆ outfilename_

string CsgFluctuations::outfilename_

protected

Definition at line 152 of file fluctuations.cc.

◆ ref_

Eigen::Vector3d CsgFluctuations::ref_

protected

Definition at line 150 of file fluctuations.cc.

◆ refmol_

string CsgFluctuations::refmol_

protected

Definition at line 147 of file fluctuations.cc.

◆ rmax_

double CsgFluctuations::rmax_

protected

Definition at line 148 of file fluctuations.cc.

◆ rmin_

double CsgFluctuations::rmin_

protected

Definition at line 149 of file fluctuations.cc.

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

csg/src/csgapps/fluctuations/fluctuations.cc

Protected Attributes

Private Member Functions

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ BeginEvaluate()

◆ DoMapping()

◆ DoTrajectory()

◆ EndEvaluate()

◆ EvalConfiguration()

◆ EvaluateOptions()

◆ HelpText()

◆ Initialize()

◆ ProgramName()

Member Data Documentation

◆ dim_

◆ do_spherical_

◆ filter_

◆ geometryinput_

◆ N_avg_

◆ N_sq_avg_

◆ nbins_

◆ nframes_

◆ outfile_

◆ outfilename_

◆ ref_

◆ refmol_

◆ rmax_

◆ rmin_