Base class for a sweep in parameter space where parameters change linearly with the sweep variable. More...

#include <LinearSweep.h>

Inheritance diagram for Pscf::R1d::LinearSweep:

Public Member Functions
	LinearSweep (System &system)
	Constructor.
void	readParameters (std::istream &in)
	Read parameters from param file.
void	setup ()
	Setup operation at the beginning of a sweep.
void	setParameters (double s)
	Set the state before an iteration.
void	outputSummary (std::ostream &out)
	Output data to a running summary.
Public Member Functions inherited from Pscf::R1d::Sweep
	Sweep (System &system)
	Constructor.
	~Sweep ()
	Destructor.
virtual void	outputSolution (std::string const &stateFileName)
	Output information after obtaining a converged solution.
Public Member Functions inherited from Pscf::SweepTmpl< DArray< System::WField > >
	~SweepTmpl ()
	Destructor.
virtual void	sweep ()
	Iterate to solution.
void	addParameterType (std::string name, int nId, ParameterModifier &modifier)
	Declare a specialized parameter type.
void	addParameterTypes (GArray< ParameterType > paramTypes)
	Declare an array of specialized sweep parameter types.
Public Member Functions inherited from Util::ParamComposite
	ParamComposite ()
	Constructor.
	ParamComposite (const ParamComposite &other)
	Copy constructor.
	ParamComposite (int capacity)
	Constructor.
virtual	~ParamComposite ()
	Virtual destructor.
void	resetParam ()
	Resets ParamComposite to its empty state.
virtual void	readParam (std::istream &in)
	Read the parameter file block.
virtual void	readParamOptional (std::istream &in)
	Read optional parameter file block.
virtual void	writeParam (std::ostream &out) const
	Write all parameters to an output stream.
virtual void	load (Serializable::IArchive &ar)
	Load all parameters from an input archive.
virtual void	loadOptional (Serializable::IArchive &ar)
	Load an optional ParamComposite.
virtual void	loadParameters (Serializable::IArchive &ar)
	Load state from archive, without adding Begin and End lines.
virtual void	save (Serializable::OArchive &ar)
	Saves all parameters to an archive.
void	saveOptional (Serializable::OArchive &ar)
	Saves isActive flag, and then calls save() iff isActive is true.
void	readParamComposite (std::istream &in, ParamComposite &child, bool next=true)
	Add and read a required child ParamComposite.
void	readParamCompositeOptional (std::istream &in, ParamComposite &child, bool next=true)
	Add and attempt to read an optional child ParamComposite.
template<typename Type>
ScalarParam< Type > &	read (std::istream &in, const char *label, Type &value)
	Add and read a new required ScalarParam < Type > object.
template<typename Type>
ScalarParam< Type > &	readOptional (std::istream &in, const char *label, Type &value)
	Add and read a new optional ScalarParam < Type > object.
template<typename Type>
CArrayParam< Type > &	readCArray (std::istream &in, const char label, Type value, int n)
	Add and read a required C array parameter.
template<typename Type>
CArrayParam< Type > &	readOptionalCArray (std::istream &in, const char label, Type value, int n)
	Add and read an optional C array parameter.
template<typename Type>
DArrayParam< Type > &	readDArray (std::istream &in, const char *label, DArray< Type > &array, int n)
	Add and read a required DArray < Type > parameter.
template<typename Type>
DArrayParam< Type > &	readOptionalDArray (std::istream &in, const char *label, DArray< Type > &array, int n)
	Add and read an optional DArray < Type > parameter.
template<typename Type, int N>
FArrayParam< Type, N > &	readFArray (std::istream &in, const char *label, FArray< Type, N > &array)
	Add and read a required FArray < Type, N > array parameter.
template<typename Type, int N>
FArrayParam< Type, N > &	readOptionalFArray (std::istream &in, const char *label, FArray< Type, N > &array)
	Add and read an optional FArray < Type, N > array parameter.
template<typename Type, int N>
FSArrayParam< Type, N > &	readFSArray (std::istream &in, const char *label, FSArray< Type, N > &array, int size)
	Add and read a required FSArray < Type, N > array parameter.
template<typename Type, int N>
FSArrayParam< Type, N > &	readOptionalFSArray (std::istream &in, const char *label, FSArray< Type, N > &array, int size)
	Add and read an optional FSArray < Type, N > array parameter.
template<typename Type>
CArray2DParam< Type > &	readCArray2D (std::istream &in, const char label, Type value, int m, int n, int np)
	Add and read a required CArray2DParam < Type > 2D C-array.
template<typename Type>
CArray2DParam< Type > &	readOptionalCArray2D (std::istream &in, const char label, Type value, int m, int n, int np)
	Add and read an optional CArray2DParam < Type > 2D C-array parameter.
template<typename Type>
DMatrixParam< Type > &	readDMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int m, int n)
	Add and read a required DMatrix < Type > matrix parameter.
template<typename Type>
DMatrixParam< Type > &	readOptionalDMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int m, int n)
	Add and read an optional DMatrix < Type > matrix parameter.
template<typename Type>
DSymmMatrixParam< Type > &	readDSymmMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int n)
	Add and read a required symmetrix DMatrix.
template<typename Type>
DSymmMatrixParam< Type > &	readOptionalDSymmMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int n)
	Add and read an optional DMatrix matrix parameter.
Begin &	readBegin (std::istream &in, const char *label, bool isRequired=true)
	Add and read a class label and opening bracket.
End &	readEnd (std::istream &in)
	Add and read the closing bracket.
Blank &	readBlank (std::istream &in)
	Add and read a new Blank object, representing a blank line.
void	loadParamComposite (Serializable::IArchive &ar, ParamComposite &child, bool next=true)
	Add and load a required child ParamComposite.
void	loadParamCompositeOptional (Serializable::IArchive &ar, ParamComposite &child, bool next=true)
	Add and load an optional child ParamComposite if isActive.
template<typename Type>
ScalarParam< Type > &	loadParameter (Serializable::IArchive &ar, const char *label, Type &value, bool isRequired)
	Add and load a new ScalarParam < Type > object.
template<typename Type>
ScalarParam< Type > &	loadParameter (Serializable::IArchive &ar, const char *label, Type &value)
	Add and load new required ScalarParam < Type > object.
template<typename Type>
CArrayParam< Type > &	loadCArray (Serializable::IArchive &ar, const char label, Type value, int n, bool isRequired)
	Add a C array parameter and load its elements.
template<typename Type>
CArrayParam< Type > &	loadCArray (Serializable::IArchive &ar, const char label, Type value, int n)
	Add and load a required CArrayParam< Type > array parameter.
template<typename Type>
DArrayParam< Type > &	loadDArray (Serializable::IArchive &ar, const char *label, DArray< Type > &array, int n, bool isRequired)
	Add an load a DArray < Type > array parameter.
template<typename Type>
DArrayParam< Type > &	loadDArray (Serializable::IArchive &ar, const char *label, DArray< Type > &array, int n)
	Add and load a required DArray< Type > array parameter.
template<typename Type, int N>
FArrayParam< Type, N > &	loadFArray (Serializable::IArchive &ar, const char *label, FArray< Type, N > &array, bool isRequired)
	Add and load an FArray < Type, N > fixed-size array parameter.
template<typename Type, int N>
FArrayParam< Type, N > &	loadFArray (Serializable::IArchive &ar, const char *label, FArray< Type, N > &array)
	Add and load a required FArray < Type > array parameter.
template<typename Type, int N>
FSArrayParam< Type, N > &	loadFSArray (Serializable::IArchive &ar, const char *label, FSArray< Type, N > &array, int size, bool isRequired)
	Add and load an FSArray < Type, N > array parameter.
template<typename Type, int N>
FSArrayParam< Type, N > &	loadFSArray (Serializable::IArchive &ar, const char *label, FSArray< Type, N > &array, int size)
	Add and load a required FSArray < Type > array parameter.
template<typename Type>
CArray2DParam< Type > &	loadCArray2D (Serializable::IArchive &ar, const char label, Type value, int m, int n, int np, bool isRequired)
	Add and load a CArray2DParam < Type > C 2D array parameter.
template<typename Type>
CArray2DParam< Type > &	loadCArray2D (Serializable::IArchive &ar, const char label, Type value, int m, int n, int np)
	Add and load a required < Type > matrix parameter.
template<typename Type>
DMatrixParam< Type > &	loadDMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int m, int n, bool isRequired)
	Add and load a DMatrixParam < Type > matrix parameter.
template<typename Type>
DMatrixParam< Type > &	loadDMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int m, int n)
	Add and load a required DMatrixParam < Type > matrix parameter.
template<typename Type>
DSymmMatrixParam< Type > &	loadDSymmMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int n, bool isRequired)
	Add and load a symmetric DSymmMatrixParam < Type > matrix parameter.
template<typename Type>
DSymmMatrixParam< Type > &	loadDSymmMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int n)
	Add and load a required DSymmMatrixParam < Type > matrix parameter.
void	addParamComposite (ParamComposite &child, bool next=true)
	Add a child ParamComposite object to the format array.
Begin &	addBegin (const char *label)
	Add a Begin object representing a class name and bracket.
End &	addEnd ()
	Add a closing bracket.
Blank &	addBlank ()
	Create and add a new Blank object, representing a blank line.
std::string	className () const
	Get class name string.
bool	isRequired () const
	Is this ParamComposite required in the input file?
bool	isActive () const
	Is this parameter active?
Public Member Functions inherited from Util::ParamComponent
virtual	~ParamComponent ()
	Destructor.
void	setIndent (const ParamComponent &parent, bool next=true)
	Set indent level.
std::string	indent () const
	Return indent string for this object (string of spaces).
template<class Archive>
void	serialize (Archive &ar, const unsigned int version)
	Serialize this ParamComponent as a string.
Public Member Functions inherited from Util::Serializable
virtual	~Serializable ()
	Destructor.
Public Member Functions inherited from Util::MpiFileIo
	MpiFileIo ()
	Constructor.
	MpiFileIo (const MpiFileIo &other)
	Copy constructor.
bool	isIoProcessor () const
	Can this processor do file I/O ?
Public Member Functions inherited from Pscf::R1d::SystemAccess
	SystemAccess ()
	Default constructor.
	SystemAccess (System &system)
	Constructor.
	~SystemAccess ()
	Destructor.
virtual void	setSystem (System &system)
	Set the system after construction.
const System &	system () const
	Get parent System by reference.
System &	system ()
	Get parent System by reference.
const Mixture &	mixture () const
	Get Mixture by reference.
Mixture &	mixture ()
	Get Mixture by reference.
const Domain &	domain () const
	Get spatial domain (including grid info) by reference.
Domain &	domain ()
	Get spatial domain (including grid info) by reference.
const Interaction &	interaction () const
	Get interaction (i.e., excess free energy model) by reference.
Interaction &	interaction ()
	Get interaction (i.e., excess free energy model) by reference.
FloryHuggins::Mixture const &	homogeneous () const
	Get homogeneous mixture by const reference.
FloryHuggins::Mixture &	homogeneous ()
	Get homogeneous mixture by non-const reference.
FileMaster &	fileMaster ()
	Get FileMaster by reference.
DArray< System::WField > &	wFields ()
	Get array of all chemical potential fields.
System::WField &	wField (int monomerId)
	Get chemical potential field for a specific monomer type.
DArray< System::CField > &	cFields ()
	Get array of all chemical potential fields.
System::CField &	cField (int monomerId)
	Get chemical potential field for a specific monomer type.

Protected Types
typedef DArray< double >	WField
	Monomer chemical potential field type.

Additional Inherited Members
Public Types inherited from Util::Serializable
typedef BinaryFileOArchive	OArchive
	Type of output archive used by save method.
typedef BinaryFileIArchive	IArchive
	Type of input archive used by load method.
Static Public Member Functions inherited from Util::ParamComponent
static void	initStatic ()
	Initialize static echo member to false.
static void	setEcho (bool echo=true)
	Enable or disable echoing for all subclasses of ParamComponent.
static bool	echo ()
	Get echo parameter.
Protected Member Functions inherited from Pscf::R1d::Sweep
virtual void	checkAllocation (State &state)
	Check allocation of w fields in one state, allocate if needed.
virtual void	extrapolate (double s)
	Create initial guess for new w fields by polynomial extrapolation.
virtual int	solve (bool isContinuation)
	Call the current iterator to solve one SCFT problem.
virtual void	reset ()
	Reset system to previous solution after iterature failure.
virtual void	getSolution ()
	Update state(0) and output data after successful convergence.
virtual void	cleanup ()
	Close log file after end of sweep.
Protected Member Functions inherited from Pscf::SweepTmpl< DArray< System::WField > >
	SweepTmpl (int historyCapacity)
	Constructor (protected).
DArray< System::WField > &	state (int i)
	Get reference to a stored state, with i=0 being most recent.
double	s (int i) const
	Get the value of s for a stored solution, with i = 0 most recent.
double	c (int i) const
	Get a coefficient of a previous state in a continuation.
int	historySize () const
	Get the current number of stored previous states.
int	historyCapacity () const
	Get the maximum number of stored previous states.
int	nAccept () const
	Get the number of converged solutions accepted thus far.
void	initialize ()
	Initialize variables that track history of solutions.
void	setCoefficients (double sNew)
	Compute coefficients of previous states for continuation.
void	setClassName (const char *className)
	Set class name string.
void	setIsRequired (bool isRequired)
	Set or unset the isActive flag.
void	setIsActive (bool isActive)
	Set or unset the isActive flag.
void	setParent (ParamComponent &param, bool next=true)
	Set this to the parent of a child component.
void	addComponent (ParamComponent &param, bool isLeaf=true)
	Add a new ParamComponent object to the format array.
template<typename Type>
ScalarParam< Type > &	add (std::istream &in, const char *label, Type &value, bool isRequired=true)
	Add a new required ScalarParam < Type > object.
template<typename Type>
CArrayParam< Type > &	addCArray (std::istream &in, const char label, Type value, int n, bool isRequired=true)
	Add (but do not read) a required C array parameter.
template<typename Type>
DArrayParam< Type > &	addDArray (std::istream &in, const char *label, DArray< Type > &array, int n, bool isRequired=true)
	Add (but do not read) a DArray < Type > parameter.
template<typename Type, int N>
FArrayParam< Type, N > &	addFArray (std::istream &in, const char *label, FArray< Type, N > &array, bool isRequired=true)
	Add (but do not read) a FArray < Type, N > array parameter.
template<typename Type, int N>
FSArrayParam< Type, N > &	addFSArray (std::istream &in, const char *label, FSArray< Type, N > &array, int size, bool isRequired=true)
	Add (but do not read) a FSArray < Type, N > array parameter.
template<typename Type>
CArray2DParam< Type > &	addCArray2D (std::istream &in, const char label, Type value, int m, int n, int np, bool isRequired=true)
	Add (but do not read) a CArray2DParam < Type > 2D C-array.
template<typename Type>
DMatrixParam< Type > &	addDMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int m, int n, bool isRequired=true)
	Add and read a required DMatrix < Type > matrix parameter.
Protected Member Functions inherited from Util::ParamComponent
	ParamComponent ()
	Constructor.
	ParamComponent (const ParamComponent &other)
	Copy constructor.
Protected Attributes inherited from Pscf::R1d::Sweep
int	homogeneousMode_
	Mode for comparison to homogeneous system (none -> -1)
Protected Attributes inherited from Pscf::SweepTmpl< DArray< System::WField > >
int	ns_
	Number of steps.
std::string	baseFileName_
	Base name for output files.
GArray< ParameterType >	parameterTypes_
	Array of specialized parameter types.

Detailed Description

Base class for a sweep in parameter space where parameters change linearly with the sweep variable.

Parameter File Format

Definition at line 31 of file r1d/sweep/LinearSweep.h.

Member Typedef Documentation

◆ WField

typedef DArray<double> Pscf::R1d::System::WField

protected

Monomer chemical potential field type.

Definition at line 73 of file r1d/System.h.

Constructor & Destructor Documentation

◆ LinearSweep()

Pscf::R1d::LinearSweep::LinearSweep ( System & system )

Constructor.

Parameters

system parent System object

Definition at line 17 of file r1d/sweep/LinearSweep.cpp.

References Pscf::R1d::Sweep::Sweep(), and Pscf::R1d::SystemAccess::system().

Member Function Documentation

◆ readParameters()

void Pscf::R1d::LinearSweep::readParameters ( std::istream & in )

virtual

Read parameters from param file.

Parameters

in	Input stream from param file.

Reimplemented from Pscf::R1d::Sweep.

Definition at line 21 of file r1d/sweep/LinearSweep.cpp.

References Pscf::SweepTmpl< DArray< System::WField > >::parameterTypes_, Util::ParamComposite::read(), Util::ParamComposite::readDArray(), Pscf::R1d::Sweep::readParameters(), Pscf::SweepTmpl< DArray< System::WField > >::SweepTmpl(), and UTIL_CHECK.

◆ setup()

void Pscf::R1d::LinearSweep::setup ( )

virtual

Setup operation at the beginning of a sweep.

Gets initial values of individual parameters.

Reimplemented from Pscf::R1d::Sweep.

Definition at line 54 of file r1d/sweep/LinearSweep.cpp.

References Pscf::R1d::Sweep::setup(), and Pscf::R1d::SystemAccess::system().

◆ setParameters()

void Pscf::R1d::LinearSweep::setParameters ( double s )

virtual

Set the state before an iteration.

Called with each new iteration in SweepTempl::sweep()

Parameters

s	path length coordinate, in [0,1]

Reimplemented from Pscf::R1d::Sweep.

Definition at line 66 of file r1d/sweep/LinearSweep.cpp.

References Pscf::SweepTmpl< DArray< System::WField > >::s().

◆ outputSummary()

void Pscf::R1d::LinearSweep::outputSummary ( std::ostream & out )

virtual

Output data to a running summary.

Parameters

out	output file, open for writing

Reimplemented from Pscf::R1d::Sweep.

Definition at line 76 of file r1d/sweep/LinearSweep.cpp.

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

Public Member Functions

Protected Types

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ WField

Constructor & Destructor Documentation

◆ LinearSweep()

Member Function Documentation

◆ readParameters()

◆ setup()

◆ setParameters()

◆ outputSummary()