Inheritance diagram for CsgBoltzmann:

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Collaboration diagram for CsgBoltzmann:

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Public Member Functions
string	ProgramName ()
	program name

void	HelpText (ostream &out)
	help text of application without version information

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

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

void	Initialize ()
	Initialize application data.

bool	EvaluateOptions ()
	Process command line options.

void	Run ()
	Main body of application.

void	InteractiveMode ()

bool	EvaluateTopology (Topology top, Topology top_ref)
	called after topology was loaded

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 Member Functions
ExclusionList	CreateExclusionList (Topology top_atomistic, Molecule &atomistic, Topology top_cg, Molecule &cg)

virtual void	ShowHelpText (std::ostream &out)

Protected Attributes
BondedStatistics	bs_

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

Detailed Description

Definition at line 39 of file main.cc.

Member Function Documentation

◆ CreateExclusionList()

ExclusionList CsgBoltzmann::CreateExclusionList	(	Topology *	top_atomistic,
		Molecule &	atomistic,
		Topology *	top_cg,
		Molecule &	cg
	)

protected

Definition at line 106 of file main.cc.

◆ DoMapping()

bool CsgBoltzmann::DoMapping ( void )

inlinevirtual

overload and return true to enable mapping command line options

Reimplemented from votca::csg::CsgApplication.

Definition at line 47 of file main.cc.

◆ DoTrajectory()

bool CsgBoltzmann::DoTrajectory ( void )

inlinevirtual

overload and return true to enable trajectory command line options

Reimplemented from votca::csg::CsgApplication.

Definition at line 46 of file main.cc.

◆ EvaluateOptions()

bool CsgBoltzmann::EvaluateOptions ( )

virtual

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 main.cc.

◆ EvaluateTopology()

bool CsgBoltzmann::EvaluateTopology	(	Topology *	,
		Topology *
	)

virtual

called after topology was loaded

Reimplemented from votca::csg::CsgApplication.

Definition at line 79 of file main.cc.

◆ HelpText()

void CsgBoltzmann::HelpText ( ostream & out )

inlinevirtual

help text of application without version information

Parameters

out	ostream for output

Implements votca::tools::Application.

Definition at line 42 of file main.cc.

◆ Initialize()

void CsgBoltzmann::Initialize ( )

virtual

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 62 of file main.cc.

◆ InteractiveMode()

void CsgBoltzmann::InteractiveMode ( )

Definition at line 147 of file main.cc.

◆ ProgramName()

string CsgBoltzmann::ProgramName ( )

inlinevirtual

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 main.cc.

◆ Run()

void CsgBoltzmann::Run ( )

virtual

Main body of application.

Run is called after command line was parsed + evaluated. All the work should be done in here.

Reimplemented from votca::csg::CsgApplication.

Definition at line 139 of file main.cc.

Member Data Documentation

◆ bs_

BondedStatistics CsgBoltzmann::bs_

protected

Definition at line 60 of file main.cc.

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

csg/src/csg_boltzmann/main.cc

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Member Function Documentation

◆ CreateExclusionList()

◆ DoMapping()

◆ DoTrajectory()

◆ EvaluateOptions()

◆ EvaluateTopology()

◆ HelpText()

◆ Initialize()

◆ InteractiveMode()

◆ ProgramName()

◆ Run()

Member Data Documentation

◆ bs_