A mixture of polymer and solvent species. More...

#include <MixtureTmpl.h>

Inheritance diagram for Pscf::MixtureTmpl< TP, TS >:

Public Types
typedef TP	Polymer
	Polymer species solver typename.

typedef TS	Solvent
	Solvent species solver typename.

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.

Public Member Functions
	MixtureTmpl ()
	Constructor.

	~MixtureTmpl ()
	Destructor.

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

Accessors (by non-const reference)
Monomer const &	monomer (int id) const
	Get a Monomer type descriptor (const reference).

Polymer &	polymer (int id)
	Get a polymer object.

Polymer const &	polymer (int id) const
	Get a polymer object by const reference.

Solvent &	solvent (int id)
	Set a solvent solver object.

Solvent const &	solvent (int id) const
	Set a solvent solver object.

Accessors (by value)
int	nMonomer () const
	Get number of monomer types.

int	nPolymer () const
	Get number of polymer species.

int	nBlock () const
	Get number of total blocks in the mixture across all polymers.

int	nSolvent () const
	Get number of solvent (point particle) species.

double	vMonomer () const
	Get monomer reference volume (set to 1.0 by default).

void	setVmonomer (double vMonomer)
	Set value of monomer reference volume.

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
Monomer &	monomer (int id)
	Get a Monomer type descriptor (non-const reference).

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.

Additional Inherited Members
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.

Detailed Description

template<class TP, class TS>
class Pscf::MixtureTmpl< TP, TS >

A mixture of polymer and solvent species.

Definition at line 26 of file MixtureTmpl.h.

Member Typedef Documentation

◆ Polymer

template<class TP , class TS >

TP Pscf::MixtureTmpl< TP, TS >::Polymer

Polymer species solver typename.

Definition at line 35 of file MixtureTmpl.h.

◆ Solvent

template<class TP , class TS >

TS Pscf::MixtureTmpl< TP, TS >::Solvent

Solvent species solver typename.

Definition at line 40 of file MixtureTmpl.h.

Constructor & Destructor Documentation

◆ MixtureTmpl()

template<class TP , class TS >

Pscf::MixtureTmpl< TP, TS >::MixtureTmpl ( )

Constructor.

Definition at line 272 of file MixtureTmpl.h.

◆ ~MixtureTmpl()

template<class TP , class TS >

Pscf::MixtureTmpl< TP, TS >::~MixtureTmpl ( )

Destructor.

Definition at line 288 of file MixtureTmpl.h.

Member Function Documentation

◆ readParameters()

template<class TP , class TS >

void Pscf::MixtureTmpl< TP, TS >::readParameters ( std::istream & in )

virtual

Read parameters from file and initialize.

Parameters

in	input parameter file

Reimplemented from Util::ParamComposite.

Reimplemented in Pscf::R1d::Mixture, Pscf::Rpc::Mixture< D >, and Pscf::Rpg::Mixture< D >.

Definition at line 295 of file MixtureTmpl.h.

References UTIL_CHECK.

Referenced by Pscf::R1d::Mixture::readParameters().

◆ monomer() [1/2]

template<class TP , class TS >

Monomer const & Pscf::MixtureTmpl< TP, TS >::monomer ( int id ) const

inline

Get a Monomer type descriptor (const reference).

Parameters

id	integer monomer type index (0 <= id < nMonomer)

Definition at line 217 of file MixtureTmpl.h.

References UTIL_CHECK.

Referenced by Pscf::Rpc::IntraCorrelation< D >::computeIntraCorrelations(), and Pscf::Rpg::IntraCorrelation< D >::computeIntraCorrelations().

◆ polymer() [1/2]

template<class TP , class TS >

TP & Pscf::MixtureTmpl< TP, TS >::polymer ( int id )

inline

Get a polymer object.

Parameters

id	integer polymer species index (0 <= id < nPolymer)

Definition at line 231 of file MixtureTmpl.h.

References UTIL_CHECK.

Referenced by Pscf::R1d::HomogeneousComparison::compute(), Pscf::R1d::System::computeFreeEnergy(), Pscf::Rpc::Simulator< D >::computeHamiltonian(), Pscf::Rpg::Simulator< D >::computeHamiltonian(), Pscf::Rpc::IntraCorrelation< D >::computeIntraCorrelations(), Pscf::Rpg::IntraCorrelation< D >::computeIntraCorrelations(), Pscf::R1d::HomogeneousComparison::output(), Pscf::R1d::BinaryRelaxIterator::solve(), Pscf::R1d::NrIterator::solve(), Pscf::R1d::FieldIo::writeBlockCFields(), Pscf::R1d::System::writeQ(), Pscf::R1d::System::writeQAll(), Pscf::R1d::System::writeQSlice(), Pscf::R1d::System::writeQTail(), and Pscf::R1d::FieldIo::writeVertexQ().

◆ polymer() [2/2]

template<class TP , class TS >

TP const & Pscf::MixtureTmpl< TP, TS >::polymer ( int id ) const

inline

Get a polymer object by const reference.

Parameters

id	integer polymer species index (0 <= id < nPolymer)

Definition at line 238 of file MixtureTmpl.h.

References UTIL_CHECK.

◆ solvent() [1/2]

template<class TP , class TS >

TS & Pscf::MixtureTmpl< TP, TS >::solvent ( int id )

inline

Set a solvent solver object.

Parameters

id	integer solvent species index (0 <= id < nSolvent)

Definition at line 245 of file MixtureTmpl.h.

References UTIL_CHECK.

Referenced by Pscf::R1d::System::computeFreeEnergy(), Pscf::Rpc::Simulator< D >::computeHamiltonian(), Pscf::Rpg::Simulator< D >::computeHamiltonian(), and Pscf::R1d::FieldIo::writeBlockCFields().

◆ solvent() [2/2]

template<class TP , class TS >

TS const & Pscf::MixtureTmpl< TP, TS >::solvent ( int id ) const

inline

Set a solvent solver object.

Parameters

id	integer solvent species index (0 <= id < nSolvent)

Definition at line 252 of file MixtureTmpl.h.

References UTIL_CHECK.

◆ nMonomer()

template<class TP , class TS >

int Pscf::MixtureTmpl< TP, TS >::nMonomer ( ) const

inline

Get number of monomer types.

Definition at line 201 of file MixtureTmpl.h.

Referenced by Pscf::R1d::Sweep::checkAllocation(), Pscf::R1d::System::computeFreeEnergy(), Pscf::Rpc::Simulator< D >::computeHamiltonian(), Pscf::Rpg::Simulator< D >::computeHamiltonian(), Pscf::R1d::Sweep::extrapolate(), Pscf::R1d::System::readParameters(), Pscf::R1d::BinaryRelaxIterator::solve(), and Pscf::R1d::NrIterator::solve().

◆ nPolymer()

template<class TP , class TS >

int Pscf::MixtureTmpl< TP, TS >::nPolymer ( ) const

inline

Get number of polymer species.

Definition at line 205 of file MixtureTmpl.h.

Referenced by Pscf::R1d::HomogeneousComparison::compute(), Pscf::R1d::System::computeFreeEnergy(), Pscf::Rpc::Simulator< D >::computeHamiltonian(), Pscf::Rpg::Simulator< D >::computeHamiltonian(), Pscf::Rpc::IntraCorrelation< D >::computeIntraCorrelations(), Pscf::Rpg::IntraCorrelation< D >::computeIntraCorrelations(), Pscf::R1d::System::readParameters(), Pscf::R1d::BinaryRelaxIterator::solve(), Pscf::R1d::NrIterator::solve(), Pscf::R1d::FieldIo::writeBlockCFields(), Pscf::R1d::System::writeQ(), Pscf::R1d::System::writeQAll(), Pscf::R1d::System::writeQSlice(), Pscf::R1d::System::writeQTail(), Pscf::R1d::System::writeThermo(), and Pscf::R1d::FieldIo::writeVertexQ().

◆ nBlock()

template<class TP , class TS >

int Pscf::MixtureTmpl< TP, TS >::nBlock ( ) const

inline

Get number of total blocks in the mixture across all polymers.

Definition at line 213 of file MixtureTmpl.h.

Referenced by Pscf::R1d::FieldIo::writeBlockCFields().

◆ nSolvent()

template<class TP , class TS >

int Pscf::MixtureTmpl< TP, TS >::nSolvent ( ) const

inline

Get number of solvent (point particle) species.

Definition at line 209 of file MixtureTmpl.h.

Referenced by Pscf::R1d::HomogeneousComparison::compute(), Pscf::R1d::System::computeFreeEnergy(), Pscf::Rpc::Simulator< D >::computeHamiltonian(), Pscf::Rpg::Simulator< D >::computeHamiltonian(), Pscf::R1d::System::readParameters(), Pscf::R1d::FieldIo::writeBlockCFields(), and Pscf::R1d::System::writeThermo().

◆ vMonomer()

template<class TP , class TS >

double Pscf::MixtureTmpl< TP, TS >::vMonomer ( ) const

inline

Get monomer reference volume (set to 1.0 by default).

Definition at line 259 of file MixtureTmpl.h.

Referenced by Pscf::Rpc::Simulator< D >::computeHamiltonian(), Pscf::Rpg::Simulator< D >::computeHamiltonian(), Pscf::Rpc::IntraCorrelation< D >::computeIntraCorrelations(), Pscf::Rpg::IntraCorrelation< D >::computeIntraCorrelations(), and Pscf::R1d::HomogeneousComparison::output().

◆ setVmonomer()

template<class TP , class TS >

void Pscf::MixtureTmpl< TP, TS >::setVmonomer ( double vMonomer )

inline

Set value of monomer reference volume.

An initial value is normally read from a parameter file. This function is provided for use by a ramp in which monomer reference volume is modified after initialization.

Parameters

vMonomer new monomer reference volume.

Definition at line 263 of file MixtureTmpl.h.

◆ monomer() [2/2]

template<class TP , class TS >

Monomer & Pscf::MixtureTmpl< TP, TS >::monomer ( int id )

inlineprotected

Get a Monomer type descriptor (non-const reference).

Parameters

id	integer monomer type index (0 <= id < nMonomer)

Definition at line 224 of file MixtureTmpl.h.

References UTIL_CHECK.

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

MixtureTmpl.h

Public Types

Public Member Functions

Protected Member Functions

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ Polymer

◆ Solvent

Constructor & Destructor Documentation

◆ MixtureTmpl()

◆ ~MixtureTmpl()

Member Function Documentation

◆ readParameters()

◆ monomer() [1/2]

◆ polymer() [1/2]

◆ polymer() [2/2]

◆ solvent() [1/2]

◆ solvent() [2/2]

◆ nMonomer()

◆ nPolymer()

◆ nBlock()

◆ nSolvent()

◆ vMonomer()

◆ setVmonomer()

◆ monomer() [2/2]