Solvers for a mixture of polymer and solvent species. More...

#include <MixtureTmpl.h>

Inheritance diagram for Pscf::MixtureTmpl< PT, ST >:

Public Types
using	SolventT = ST
	Solvent species solver type.
using	PolymerT = PT
	Polymer species solver type.
using	BlockT = typename PT::BlockT
	Block polymer block type.
using	PropagatorT = typename BlockT::PropagatorT
	Polymer block propagator type.
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
PolymerT &	polymer (int id)
	Get a polymer solver object by non-const reference.
PolymerT const &	polymer (int id) const
	Get a polymer solver by const reference.
PolymerSpecies const &	polymerSpecies (int id) const final
	Get a PolymerSpecies descriptor by const reference.
SolventT &	solvent (int id)
	Get a solvent solver object.
SolventT const &	solvent (int id) const
	Get a solvent solver object by constant reference.
SolventSpecies const &	solventSpecies (int id) const final
	Set a SolventSpecies descriptor object by const reference.
Public Member Functions inherited from Pscf::MixtureBase
	MixtureBase ()
	Constructor.
	~MixtureBase ()
	Destructor.
void	setVmonomer (double vMonomer)
	Set new vMonomer value.
int	nMonomer () const
	Get number of monomer types.
int	nPolymer () const
	Get number of polymer species.
int	nSolvent () const
	Get number of solvent (point particle) species.
int	nBlock () const
	Get total number blocks among all polymer species.
double	vMonomer () const
	Get monomer reference volume (set to 1.0 by default).
bool	isCanonical () const
	Is this mixture being treated in canonical ensemble?
Monomer const &	monomer (int id) const
	Get a Monomer type descriptor by const reference.
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 ?

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.
Protected Member Functions inherited from Pscf::MixtureBase
Monomer &	monomer (int id)
	Get a Monomer type descriptor (non-const reference).
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::MixtureBase
DArray< Monomer >	monomers_
	Array of monomer type descriptors.
int	nMonomer_
	Number of monomer types.
int	nPolymer_
	Number of polymer species.
int	nSolvent_
	Number of solvent species.
int	nBlock_
	Number of blocks total, across all polymers.
double	vMonomer_
	Monomer reference volume (set to 1.0 by default).

Detailed Description

template<class PT, class ST>
class Pscf::MixtureTmpl< PT, ST >

Solvers for a mixture of polymer and solvent species.

Definition at line 26 of file MixtureTmpl.h.

Member Typedef Documentation

◆ SolventT

template<class PT, class ST>

using Pscf::MixtureTmpl< PT, ST >::SolventT = ST

Solvent species solver type.

Definition at line 35 of file MixtureTmpl.h.

◆ PolymerT

template<class PT, class ST>

using Pscf::MixtureTmpl< PT, ST >::PolymerT = PT

Polymer species solver type.

Definition at line 40 of file MixtureTmpl.h.

◆ BlockT

template<class PT, class ST>

using Pscf::MixtureTmpl< PT, ST >::BlockT = typename PT::BlockT

Block polymer block type.

Definition at line 45 of file MixtureTmpl.h.

◆ PropagatorT

template<class PT, class ST>

using Pscf::MixtureTmpl< PT, ST >::PropagatorT = typename BlockT::PropagatorT

Polymer block propagator type.

Definition at line 50 of file MixtureTmpl.h.

Constructor & Destructor Documentation

◆ MixtureTmpl()

template<class PT, class ST>

Pscf::MixtureTmpl< PT, ST >::MixtureTmpl ( )

Constructor.

Definition at line 197 of file MixtureTmpl.h.

References Pscf::MixtureBase::MixtureBase(), and Util::ParamComposite::ParamComposite().

◆ ~MixtureTmpl()

template<class PT, class ST>

Pscf::MixtureTmpl< PT, ST >::~MixtureTmpl ( )

Destructor.

Definition at line 208 of file MixtureTmpl.h.

Member Function Documentation

◆ readParameters()

template<class PT, class ST>

void Pscf::MixtureTmpl< PT, ST >::readParameters ( std::istream & in )

virtual

Read parameters from file and initialize.

Parameters

in	input parameter file

Reimplemented from Util::ParamComposite.

Reimplemented in Pscf::Prdc::MixtureReal< D, PT, ST >, Pscf::Prdc::MixtureReal< D, Polymer< D >, Solvent< D > >, Pscf::R1d::Mixture, and Pscf::Rpg::Mixture< D >.

Definition at line 235 of file MixtureTmpl.h.

References Pscf::MixtureBase::monomer(), polymer(), Util::ParamComposite::read(), Util::ParamComposite::readDArray(), Util::ParamComposite::readOptional(), Util::ParamComposite::readParamComposite(), solvent(), and UTIL_CHECK.

Referenced by Pscf::Prdc::MixtureReal< D, PT, ST >::readParameters(), and Pscf::R1d::Mixture::readParameters().

◆ polymer() [1/2]

template<class PT, class ST>

PT & Pscf::MixtureTmpl< PT, ST >::polymer ( int id )

inline

Get a polymer solver object by non-const reference.

Parameters

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

Definition at line 164 of file MixtureTmpl.h.

References UTIL_CHECK.

Referenced by Pscf::R1d::HomogeneousComparison::compute(), Pscf::R1d::System::computeFreeEnergy(), Pscf::R1d::HomogeneousComparison::output(), readParameters(), Pscf::R1d::BinaryRelaxIterator::solve(), Pscf::R1d::NrIterator::solve(), Pscf::R1d::FieldIo::writeBlockCFields(), and Pscf::R1d::FieldIo::writeVertexQ().

◆ polymer() [2/2]

template<class PT, class ST>

PT const & Pscf::MixtureTmpl< PT, ST >::polymer ( int id ) const

inline

Get a polymer solver by const reference.

Parameters

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

Definition at line 171 of file MixtureTmpl.h.

References UTIL_CHECK.

◆ polymerSpecies()

template<class PT, class ST>

PolymerSpecies const & Pscf::MixtureTmpl< PT, ST >::polymerSpecies ( int id ) const

finalvirtual

Get a PolymerSpecies descriptor by const reference.

Defines function declared pure virtual by MixtureBase.

Parameters

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

Implements Pscf::MixtureBase.

Reimplemented in Pscf::Prdc::MixtureReal< D, PT, ST >, and Pscf::Prdc::MixtureReal< D, Polymer< D >, Solvent< D > >.

Definition at line 215 of file MixtureTmpl.h.

References UTIL_CHECK.

◆ solvent() [1/2]

template<class PT, class ST>

ST & Pscf::MixtureTmpl< PT, ST >::solvent ( int id )

inline

Get a solvent solver object.

Parameters

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

Definition at line 178 of file MixtureTmpl.h.

References UTIL_CHECK.

Referenced by Pscf::R1d::System::computeFreeEnergy(), readParameters(), and Pscf::R1d::FieldIo::writeBlockCFields().

◆ solvent() [2/2]

template<class PT, class ST>

ST const & Pscf::MixtureTmpl< PT, ST >::solvent ( int id ) const

inline

Get a solvent solver object by constant reference.

Parameters

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

Definition at line 185 of file MixtureTmpl.h.

References UTIL_CHECK.

◆ solventSpecies()

template<class PT, class ST>

SolventSpecies const & Pscf::MixtureTmpl< PT, ST >::solventSpecies ( int id ) const

finalvirtual

Set a SolventSpecies descriptor object by const reference.

Defines function declared pure virtual by MixtureBase.

Parameters

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

Implements Pscf::MixtureBase.

Reimplemented in Pscf::Prdc::MixtureReal< D, PT, ST >, and Pscf::Prdc::MixtureReal< D, Polymer< D >, Solvent< D > >.

Definition at line 225 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

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ SolventT

◆ PolymerT

◆ BlockT

◆ PropagatorT

Constructor & Destructor Documentation

◆ MixtureTmpl()

◆ ~MixtureTmpl()

Member Function Documentation

◆ readParameters()

◆ polymer() [1/2]

◆ polymer() [2/2]

◆ polymerSpecies()

◆ solvent() [1/2]

◆ solvent() [2/2]

◆ solventSpecies()