CsgBoltzmann Class Reference

Inheritance diagram for CsgBoltzmann:

Collaboration diagram for CsgBoltzmann:

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	ShowHelpText (std::ostream &out) override
virtual bool	DoMappingDefault (void)
	if DoMapping is true, will by default require mapping or not
virtual bool	DoThreaded (void)
virtual bool	SynchronizeThreads (void)
virtual bool	NeedsTopology (void)
	if topology is always needed
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	VersionString ()
	version string of application
void	CheckRequired (const std::string &option_name, const std::string &error_msg="")
	Check weather required option is set.
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)
Protected Member Functions inherited from votca::tools::Application

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.

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

• csg/src/csg_boltzmann/main.cc