Inheritance diagram for CGOrderParam:

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Collaboration diagram for CGOrderParam:

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Public 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 =nullptr) override

void	setOut (const string &filename)

void	setFilter (const string &filter)

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

Protected Attributes
ofstream	file_

string	filename_

votca::Index	n_

Eigen::Vector3d	ref_

ofstream	file_u_

ofstream	file_v_

ofstream	file_w_

Eigen::MatrixXd	hist_u_

Eigen::MatrixXd	hist_v_

Eigen::MatrixXd	hist_w_

votca::Index	nbin_

Eigen::VectorXi	nmol_

double	radialcutoff_

double	minrad_

votca::Index	rbins_

double	rbinw_

double	boxl

string	filter_

string	refmol_

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

Additional Inherited Members
virtual void	ShowHelpText (std::ostream &out)

Detailed Description

Definition at line 39 of file sphericalorder.cc.

Member Function Documentation

◆ BeginEvaluate()

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

inlineoverridevirtual

called before the first frame

Reimplemented from votca::csg::CsgApplication.

Definition at line 80 of file sphericalorder.cc.

◆ DoMapping()

bool CGOrderParam::DoMapping ( void )

inlineoverridevirtual

overload and return true to enable mapping command line options

Reimplemented from votca::csg::CsgApplication.

Definition at line 78 of file sphericalorder.cc.

◆ DoTrajectory()

bool CGOrderParam::DoTrajectory ( void )

inlineoverridevirtual

overload and return true to enable trajectory command line options

Reimplemented from votca::csg::CsgApplication.

Definition at line 77 of file sphericalorder.cc.

◆ EndEvaluate()

void CGOrderParam::EndEvaluate ( )

inlineoverridevirtual

called after the last frame

Reimplemented from votca::csg::CsgApplication.

Definition at line 141 of file sphericalorder.cc.

◆ EvalConfiguration()

void CGOrderParam::EvalConfiguration	(	Topology *	conf,
		Topology *	= `nullptr`
	)

inlineoverridevirtual

Reimplemented from votca::csg::CsgApplication.

Definition at line 177 of file sphericalorder.cc.

◆ EvaluateOptions()

bool CGOrderParam::EvaluateOptions ( )

inlineoverridevirtual

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.

Implements votca::tools::Application.

Definition at line 71 of file sphericalorder.cc.

◆ HelpText()

void CGOrderParam::HelpText ( ostream & out )

inlineoverridevirtual

help text of application without version information

Parameters

out	ostream for output

Implements votca::tools::Application.

Definition at line 43 of file sphericalorder.cc.

◆ Initialize()

void CGOrderParam::Initialize ( )

inlineoverridevirtual

Initialize application data.

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

Implements votca::tools::Application.

Definition at line 49 of file sphericalorder.cc.

◆ ProgramName()

string CGOrderParam::ProgramName ( )

inlineoverridevirtual

program name

Returns: string with program name

overload this function to set the program name

Implements votca::tools::Application.

Definition at line 41 of file sphericalorder.cc.

◆ setFilter()

void CGOrderParam::setFilter ( const string & filter )

inline

Definition at line 234 of file sphericalorder.cc.

◆ setOut()

void CGOrderParam::setOut ( const string & filename )

inline

Definition at line 232 of file sphericalorder.cc.

Member Data Documentation

◆ boxl

double CGOrderParam::boxl

protected

Definition at line 253 of file sphericalorder.cc.

◆ file_

ofstream CGOrderParam::file_

protected

Definition at line 237 of file sphericalorder.cc.

◆ file_u_

ofstream CGOrderParam::file_u_

protected

Definition at line 241 of file sphericalorder.cc.

◆ file_v_

ofstream CGOrderParam::file_v_

protected

Definition at line 242 of file sphericalorder.cc.

◆ file_w_

ofstream CGOrderParam::file_w_

protected

Definition at line 243 of file sphericalorder.cc.

◆ filename_

string CGOrderParam::filename_

protected

Definition at line 238 of file sphericalorder.cc.

◆ filter_

string CGOrderParam::filter_

protected

Definition at line 255 of file sphericalorder.cc.

◆ hist_u_

Eigen::MatrixXd CGOrderParam::hist_u_

protected

Definition at line 244 of file sphericalorder.cc.

◆ hist_v_

Eigen::MatrixXd CGOrderParam::hist_v_

protected

Definition at line 245 of file sphericalorder.cc.

◆ hist_w_

Eigen::MatrixXd CGOrderParam::hist_w_

protected

Definition at line 246 of file sphericalorder.cc.

◆ minrad_

double CGOrderParam::minrad_

protected

Definition at line 250 of file sphericalorder.cc.

◆ n_

votca::Index CGOrderParam::n_

protected

Definition at line 239 of file sphericalorder.cc.

◆ nbin_

votca::Index CGOrderParam::nbin_

protected

Definition at line 247 of file sphericalorder.cc.

◆ nmol_

Eigen::VectorXi CGOrderParam::nmol_

protected

Definition at line 248 of file sphericalorder.cc.

◆ radialcutoff_

double CGOrderParam::radialcutoff_

protected

Definition at line 249 of file sphericalorder.cc.

◆ rbins_

votca::Index CGOrderParam::rbins_

protected

Definition at line 251 of file sphericalorder.cc.

◆ rbinw_

double CGOrderParam::rbinw_

protected

Definition at line 252 of file sphericalorder.cc.

◆ ref_

Eigen::Vector3d CGOrderParam::ref_

protected

Definition at line 240 of file sphericalorder.cc.

◆ refmol_

string CGOrderParam::refmol_

protected

Definition at line 256 of file sphericalorder.cc.

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

csg/src/csgapps/sphericalorder/sphericalorder.cc

Public Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ BeginEvaluate()

◆ DoMapping()

◆ DoTrajectory()

◆ EndEvaluate()

◆ EvalConfiguration()

◆ EvaluateOptions()

◆ HelpText()

◆ Initialize()

◆ ProgramName()

◆ setFilter()

◆ setOut()

Member Data Documentation

◆ boxl

◆ file_

◆ file_u_

◆ file_v_

◆ file_w_

◆ filename_

◆ filter_

◆ hist_u_

◆ hist_v_

◆ hist_w_

◆ minrad_

◆ n_

◆ nbin_

◆ nmol_

◆ radialcutoff_

◆ rbins_

◆ rbinw_

◆ ref_

◆ refmol_