Brownian dynamics simulator for PS-FTS. More...

#include <BdSimulator.h>

Inheritance diagram for Pscf::Rp::BdSimulator< D, T >:

Public Member Functions
Initialization
virtual void	readParameters (std::istream &in)
	Read parameter file block.
Primary Actions: Simulation and Analysis
void	simulate (int nStep)
	Perform a field theoretic Brownian dynamics (BD) simulation.
virtual void	analyze (int min, int max, std::string classname, std::string filename)
	Read and analyze a trajectory file.
Miscellaneous
bool	hasBdStep () const
	Does this BdSimulator have a BdStep object?
T::BdStep &	bdStep ()
	Get the BdStep by non-const reference.
T::AnalyzerManager &	analyzerManager ()
	Get the AnalyzerManager (const).
T::AnalyzerManager const &	analyzerManager () const
	Get the AnalyzerManager (non-const).
Factory< typename T::TrajectoryReader > &	trajectoryReaderFactory ()
	Get the trajectory reader factory by reference.

Protected Types
using	SystemT = typename T::System
	Alias for System class in program-level namespace.
using	SimulatorT = typename T::Simulator
	Alias for Simulator class in program-level namespace.
using	BdSimulatorT = typename T::BdSimulator
	Alias for BdSimulator class in program-level namespace.

Protected Member Functions
	BdSimulator (SystemT &system, BdSimulatorT &bdSimulator)
	Constructor.
	~BdSimulator ()
	Destructor.

Detailed Description

template<int D, class T>
class Pscf::Rp::BdSimulator< D, T >

Brownian dynamics simulator for PS-FTS.

Specializations of this class template are used as base classes for two closely analogous class templates, both also named BdSimulator, that are defined in Rpc and Rpg namespaces and used in the pscf_rpc and pscf_rpg programs, respectively.

Template parameters:

D : dimension of space
T : Types class Rpc::Types<D> or Rpg::Types<D>

See also: Manual Page

Definition at line 42 of file fts/brownian/BdSimulator.h.

Member Typedef Documentation

◆ SystemT

template<int D, class T>

using Pscf::Rp::BdSimulator< D, T >::SystemT = typename T::System

protected

Alias for System class in program-level namespace.

Definition at line 128 of file fts/brownian/BdSimulator.h.

◆ SimulatorT

template<int D, class T>

using Pscf::Rp::BdSimulator< D, T >::SimulatorT = typename T::Simulator

protected

Alias for Simulator class in program-level namespace.

Definition at line 131 of file fts/brownian/BdSimulator.h.

◆ BdSimulatorT

template<int D, class T>

using Pscf::Rp::BdSimulator< D, T >::BdSimulatorT = typename T::BdSimulator

protected

Alias for BdSimulator class in program-level namespace.

Definition at line 134 of file fts/brownian/BdSimulator.h.

Constructor & Destructor Documentation

◆ BdSimulator()

template<int D, class T>

Pscf::Rp::BdSimulator< D, T >::BdSimulator	(	SystemT &	system,
		BdSimulatorT &	bdSimulator )

protected

Constructor.

Parameters

system	parent System
bdSimulator	instance of enclosing subclass

Definition at line 27 of file BdSimulator.tpp.

References Util::ParamComposite::setClassName().

◆ ~BdSimulator()

template<int D, class T>

Pscf::Rp::BdSimulator< D, T >::~BdSimulator ( )

protected

Destructor.

Definition at line 47 of file BdSimulator.tpp.

Member Function Documentation

◆ readParameters()

template<int D, class T>

void Pscf::Rp::BdSimulator< D, T >::readParameters ( std::istream & in )

virtual

Read parameter file block.

Parameters

in	input parameter stream

Definition at line 65 of file BdSimulator.tpp.

References hasBdStep(), and UTIL_CHECK.

◆ simulate()

template<int D, class T>

void Pscf::Rp::BdSimulator< D, T >::simulate ( int nStep )

Perform a field theoretic Brownian dynamics (BD) simulation.

Perform a field theoretic BD simulation using the partial saddle-point approximation.

Parameters

nStep number of BD steps

Definition at line 169 of file BdSimulator.tpp.

References analyzerManager(), bdStep(), Util::Log::file(), hasBdStep(), Util::Timer::start(), Util::Timer::stop(), Util::Timer::time(), and UTIL_CHECK.

◆ analyze()

template<int D, class T>

void Pscf::Rp::BdSimulator< D, T >::analyze	(	int	min,
		int	max,
		std::string	classname,
		std::string	filename )

virtual

Read and analyze a trajectory file.

This function creates an instance of the TrajectoryReader subclass specified by the "classname" argument, and uses it to read and analyze a section of a trajectory file, starting at frame number "min" and ending at frame number "max".

Parameters

min	start at this frame number
max	end at this frame number
classname	name of the TrajectoryReader subclass to use
filename	name of the trajectory file

Definition at line 269 of file BdSimulator.tpp.

References analyzerManager(), Util::Log::file(), Util::Timer::start(), Util::Timer::stop(), Util::Timer::time(), trajectoryReaderFactory(), UTIL_CHECK, and UTIL_THROW.

◆ hasBdStep()

template<int D, class T>

bool Pscf::Rp::BdSimulator< D, T >::hasBdStep ( ) const

inline

Does this BdSimulator have a BdStep object?

Definition at line 196 of file fts/brownian/BdSimulator.h.

Referenced by readParameters(), and simulate().

◆ bdStep()

template<int D, class T>

T::BdStep & Pscf::Rp::BdSimulator< D, T >::bdStep ( )

inline

Get the BdStep by non-const reference.

Definition at line 201 of file fts/brownian/BdSimulator.h.

References UTIL_CHECK.

Referenced by simulate().

◆ analyzerManager() [1/2]

template<int D, class T>

T::AnalyzerManager & Pscf::Rp::BdSimulator< D, T >::analyzerManager ( )

inline

Get the AnalyzerManager (const).

Definition at line 215 of file fts/brownian/BdSimulator.h.

Referenced by analyze(), and simulate().

◆ analyzerManager() [2/2]

template<int D, class T>

T::AnalyzerManager const & Pscf::Rp::BdSimulator< D, T >::analyzerManager ( ) const

inline

Get the AnalyzerManager (non-const).

Definition at line 210 of file fts/brownian/BdSimulator.h.

◆ trajectoryReaderFactory()

template<int D, class T>

Factory< typename T::TrajectoryReader > & Pscf::Rp::BdSimulator< D, T >::trajectoryReaderFactory ( )

Get the trajectory reader factory by reference.

Definition at line 340 of file BdSimulator.tpp.

References UTIL_CHECK.

Referenced by analyze().

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

Public Member Functions

Protected Types

Protected Member Functions

Detailed Description

Member Typedef Documentation

◆ SystemT

◆ SimulatorT

◆ BdSimulatorT

Constructor & Destructor Documentation

◆ BdSimulator()

◆ ~BdSimulator()

Member Function Documentation

◆ readParameters()

◆ simulate()

◆ analyze()

◆ hasBdStep()

◆ bdStep()

◆ analyzerManager() [1/2]

◆ analyzerManager() [2/2]

◆ trajectoryReaderFactory()