BinaryStructureFactorGrid evaluates AB copolymer structure factors. More...

#include <BinaryStructureFactorGrid.h>

Inheritance diagram for Pscf::Rpc::BinaryStructureFactorGrid< D >:

Public Member Functions
	BinaryStructureFactorGrid (Simulator< D > &simulator, System< D > &system)
	Constructor.

	~BinaryStructureFactorGrid ()
	Destructor.

void	readParameters (std::istream &in)
	Read parameters from file.

void	setup ()
	Clear accumulators.

void	sample (long iStep)
	Add particles to BinaryStructureFactor accumulators.

void	output ()
	Output results to predefined output file.

void	computeStructureFactor ()
	Compute structure factor.

void	averageStructureFactor ()
	Compute average S(k) over k of equal magnitude.

Public Member Functions inherited from Pscf::Rpc::Analyzer< D >
	Analyzer ()
	Default constructor.

virtual	~Analyzer ()
	Destructor.

int	interval () const
	Get interval value.

bool	isAtInterval (long counter) const
	Return true iff counter is a multiple of the interval.

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 ?

void	setIoCommunicator (MPI::Intracomm &communicator)
	Set the communicator.

void	clearCommunicator ()
	Clear (nullify) the communicator.

bool	hasIoCommunicator () const
	Does this object have an associated MPI communicator?

MPI::Intracomm &	ioCommunicator () const
	Get the MPI communicator by reference.

Protected Member Functions
const Average &	accumulator (int i) const
	Get Average accumulator for a specific value.

System< D > &	system ()
	Return reference to parent system.

Simulator< D > &	simulator ()
	Return reference to parent Simulator.

void	setClassName (const char *className)
	Set class name string.

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 >
DArrayParam< Type > &	readDArray (std::istream &in, const char *label, DArray< Type > &array, int n)
	Add and read a required DArray < Type > parameter.

Protected Member Functions inherited from Pscf::Rpc::Analyzer< D >
void	setFileMaster (FileMaster &fileMaster)
	Set the FileMaster to use to open files.

void	readInterval (std::istream &in)
	Optionally read interval from file, with error checking.

void	readOutputFileName (std::istream &in)
	Read outputFileName from file.

FileMaster &	fileMaster ()
	Get the FileMaster by reference.

const std::string &	outputFileName () const
	Return outputFileName string.

std::string	outputFileName (std::string suffix) const
	Return outputFileName string with added suffix.

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.

Protected Member Functions inherited from Util::ParamComposite
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
std::ofstream	outputFile_
	Output file stream.

std::string	filename_
	Output filename.

DArray< double >	structureFactors_
	Structure factor.

int	nWave_
	Number of wavevectors.

Simulator< D > *	simulatorPtr_
	Pointer to parent Simulator.

System< D > *	systemPtr_
	Pointer to the parent system.

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 Pscf::Rpc::Analyzer< D >
static void	initStatic ()
	Define and initialize baseInterval.

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.

Static Public Attributes inherited from Pscf::Rpc::Analyzer< D >
static long	baseInterval
	The interval for an Analyzer must be a multiple of baseInterval.

Detailed Description

template<int D>
class Pscf::Rpc::BinaryStructureFactorGrid< D >

BinaryStructureFactorGrid evaluates AB copolymer structure factors.

This class evaluates the structures factors for all wavevectors within a specified region of a Fourier space grid.

A structure factor for a wavevector k for AB diblock defined as an expectation value

\[ S(k) = n/(V \chi N)^2 <W_(k)W_(-k)> - 1/(2 \chi N) \]

where, V is system volume, and \(W_(k)\) is a Fourier mode of fluctuating field

See also: Manual Page

Definition at line 51 of file rpc/fts/analyzer/BinaryStructureFactorGrid.h.

Constructor & Destructor Documentation

◆ BinaryStructureFactorGrid()

template<int D>

Pscf::Rpc::BinaryStructureFactorGrid< D >::BinaryStructureFactorGrid	(	Simulator< D > &	simulator,
		System< D > &	system )

Constructor.

Definition at line 42 of file rpc/fts/analyzer/BinaryStructureFactorGrid.tpp.

References Pscf::Rpc::BinaryStructureFactorGrid< D >::setClassName().

◆ ~BinaryStructureFactorGrid()

template<int D>

Pscf::Rpc::BinaryStructureFactorGrid< D >::~BinaryStructureFactorGrid ( )

inline

Destructor.

Definition at line 64 of file rpc/fts/analyzer/BinaryStructureFactorGrid.h.

Member Function Documentation

◆ readParameters()

template<int D>

void Pscf::Rpc::BinaryStructureFactorGrid< D >::readParameters ( std::istream & in )

virtual

Read parameters from file.

Input format:

int interval sampling interval
string outputFileName output file base name

Parameters

in	input parameter stream

Reimplemented from Pscf::Rpc::Analyzer< D >.

Definition at line 59 of file rpc/fts/analyzer/BinaryStructureFactorGrid.tpp.

References UTIL_CHECK.

◆ setup()

template<int D>

void Pscf::Rpc::BinaryStructureFactorGrid< D >::setup ( )

virtual

Clear accumulators.

Reimplemented from Pscf::Rpc::Analyzer< D >.

Definition at line 73 of file rpc/fts/analyzer/BinaryStructureFactorGrid.tpp.

References Pscf::MeshIterator< D >::atEnd(), Pscf::MeshIterator< D >::begin(), Pscf::Prdc::UnitCellBase< D >::ksq(), Pscf::MeshIterator< D >::position(), Pscf::MeshIterator< D >::rank(), and UTIL_THROW.

◆ sample()

template<int D>

void Pscf::Rpc::BinaryStructureFactorGrid< D >::sample ( long iStep )

virtual

Add particles to BinaryStructureFactor accumulators.

Parameters

iStep step counter

Implements Pscf::Rpc::Analyzer< D >.

Definition at line 140 of file rpc/fts/analyzer/BinaryStructureFactorGrid.tpp.

References UTIL_CHECK.

◆ output()

template<int D>

void Pscf::Rpc::BinaryStructureFactorGrid< D >::output ( )

virtual

Output results to predefined output file.

Reimplemented from Pscf::Rpc::Analyzer< D >.

Definition at line 241 of file rpc/fts/analyzer/BinaryStructureFactorGrid.tpp.

◆ computeStructureFactor()

template<int D>

void Pscf::Rpc::BinaryStructureFactorGrid< D >::computeStructureFactor ( )

Compute structure factor.

Definition at line 165 of file rpc/fts/analyzer/BinaryStructureFactorGrid.tpp.

References Pscf::MeshIterator< D >::atEnd(), Pscf::MeshIterator< D >::begin(), Pscf::MeshIterator< D >::rank(), and Pscf::MeshIterator< D >::setDimensions().

◆ averageStructureFactor()

template<int D>

void Pscf::Rpc::BinaryStructureFactorGrid< D >::averageStructureFactor ( )

Compute average S(k) over k of equal magnitude.

Definition at line 184 of file rpc/fts/analyzer/BinaryStructureFactorGrid.tpp.

References UTIL_CHECK.

◆ accumulator()

template<int D>

const Average & Pscf::Rpc::BinaryStructureFactorGrid< D >::accumulator ( int i ) const

protected

Get Average accumulator for a specific value.

Call only on processors that have accumulators.

Parameters

i	integer index of value.

◆ system()

template<int D>

System< D > & Pscf::Rpc::BinaryStructureFactorGrid< D >::system ( )

inlineprotected

Return reference to parent system.

Definition at line 216 of file rpc/fts/analyzer/BinaryStructureFactorGrid.h.

◆ simulator()

template<int D>

Simulator< D > & Pscf::Rpc::BinaryStructureFactorGrid< D >::simulator ( )

inlineprotected

Return reference to parent Simulator.

Definition at line 221 of file rpc/fts/analyzer/BinaryStructureFactorGrid.h.

◆ setClassName()

template<int D>

void Util::ParamComposite::setClassName ( const char * className )

protected

Set class name string.

Should be set in subclass constructor.

Definition at line 900 of file ParamComposite.cpp.

Referenced by Pscf::Rpc::BinaryStructureFactorGrid< D >::BinaryStructureFactorGrid().

◆ readOptional()

template<int D>

template<typename Type >

ScalarParam< Type > & Util::ParamComposite::readOptional	(	std::istream &	in,
		const char *	label,
		Type &	value )

inlineprotected

Add and read a new optional ScalarParam < Type > object.

This is equivalent to ScalarParam<Type>(in, label, value, false).

Parameters

in	input stream for reading
label	Label string
value	reference to new ScalarParam< Type >

Definition at line 319 of file ParamComposite.h.

◆ readDArray()

template<int D>

template<typename Type >

DArrayParam< Type > & Util::ParamComposite::readDArray	(	std::istream &	in,
		const char *	label,
		DArray< Type > &	array,
		int	n )

inlineprotected

Add and read a required DArray < Type > parameter.

Parameters

in	input stream for reading
label	Label string for new array
array	DArray object
n	number of elements

Returns: reference to the new DArrayParam<Type> object

Pointer to the parent system.

Definition at line 158 of file rpc/fts/analyzer/BinaryStructureFactorGrid.h.

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

Public Member Functions

Protected Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ BinaryStructureFactorGrid()

◆ ~BinaryStructureFactorGrid()

Member Function Documentation

◆ readParameters()

◆ setup()

◆ sample()

◆ output()

◆ computeStructureFactor()

◆ averageStructureFactor()

◆ accumulator()

◆ system()

◆ simulator()

◆ setClassName()

◆ readOptional()

◆ readDArray()

Member Data Documentation

◆ outputFile_

◆ filename_

◆ structureFactors_

◆ nWave_

◆ simulatorPtr_

◆ systemPtr_