Solver and descriptor for a mixture of polymers and solvents. More...

#include <Mixture.h>

Inheritance diagram for Pscf::Cp::Mixture< D, PT, ST, TT >:

Public Types
using	MixtureTmplT = MixtureTmpl< PT, ST, std::complex<double> >
	MixtureTmpl class.
using	MixtureBaseT = MixtureBase< std::complex<double> >
	MixtureBase class.
using	BlockT = typename TT::Block
	Block type, for a block in a block polymer.
using	PropagatorT = typename TT::Propagator
	Propagator type, for one direction within a block.
using	FieldT = typename TT::CField
	Field type, for data defined on a real-space grid.
using	FFTT = typename TT::FFT
	WaveList type.
using	WaveListT = typename TT::WaveList
	WaveList type.
using	FieldIoT = typename TT::FieldIo
	FieldIo type.
Public Types inherited from Pscf::MixtureTmpl< PT, ST, std::complex< double > >
using	SolventT
	Solvent species solver type.
using	PolymerT
	Polymer species solver 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
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< std::complex< double > > 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< std::complex< double > > const &	solventSpecies (int id) const final
	Set a SolventSpecies descriptor object by const reference.
int	nMonomer () const
	Get number of monomer types.
Monomer const &	monomer (int id) const
	Get a Monomer type descriptor by const reference.
Monomer &	monomer (int id)
	Get a Monomer type descriptor (non-const reference).
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?
Construction, Initialization and Destruction
	Mixture ()
	Constructor.
	~Mixture ()
	Destructor.
virtual void	readParameters (std::istream &in)
	Read all parameters and initialize.
void	associate (Mesh< D > const &mesh, FFTT const &fft, UnitCell< D > const &cell, WaveListT &waveList)
	Create associations with Mesh, FFT, UnitCell, and WaveList objects.
void	setFieldIo (FieldIoT const &fieldIo)
	Create an association with a FieldIoT object.
void	allocate ()
	Allocate required internal memory for all solvers.
Primary Computations
void	compute (DArray< FieldT > const &wFields, DArray< FieldT > &cFields)
	Compute partition functions and concentrations.
Parameter Modification
void	setKuhn (int monomerId, double kuhn)
	Reset statistical segment length for one monomer type.
void	clearUnitCellData ()
	Clear all data that depends on the unit cell parameters.
Public Member Functions inherited from Pscf::MixtureTmpl< PT, ST, std::complex< double > >
void	readParameters (std::istream &in) override
	Read parameters from file and initialize.
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< std::complex< double > > 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< std::complex< double > > const &	solventSpecies (int id) const final
	Set a SolventSpecies descriptor object by const reference.
Public Member Functions inherited from Pscf::MixtureBase< std::complex< double > >
	MixtureBase ()
	Constructor.
virtual	~MixtureBase ()=default
	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 ?

Protected Member Functions
Mesh< D > const &	mesh () const
	Return associated Mesh<D> by const reference.
UnitCell< D > const &	unitCell () const
	Return associated UnitCell<D> by const reference.
FieldIoT const &	fieldIo () const
	Return associated FieldIoT by const reference.
double	ds () const
	Return target value for the contour step size ds (thread model).
void	setClassName (const char *className)
	Set class name string.
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 Pscf::MixtureTmpl< PT, ST, std::complex< double > >
	MixtureTmpl ()
	Constructor.
	~MixtureTmpl () override=default
	Destructor.
Protected Member Functions inherited from Pscf::MixtureBase< std::complex< double > >
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.

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 Types inherited from Pscf::MixtureTmpl< PT, ST, std::complex< double > >
using	MixtureBaseT
	Alias for base class.
Protected Attributes inherited from Pscf::MixtureBase< std::complex< double > >
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<int D, class PT, class ST, class TT>
class Pscf::Cp::Mixture< D, PT, ST, TT >

Solver and descriptor for a mixture of polymers and solvents.

A Mixture contains lists of Polymer (PT) and Solvent (ST) objects. Each such object can solve statistical mechanics of a single molecule of the associated species in a set of specified chemical potential fields, and thereby compute concentrations and molecular partition functions for all species in non-interacting reference system.

The compute() member function computes single-molecule partition functions and monomer concentrations for all species. This function takes an array of chemical potential fields (w fields) that act on different monomer types as an input and yields an array of total monomer concentration fields (c fields) as an output.

Manual Page

Definition at line 51 of file cp/solvers/Mixture.h.

Member Typedef Documentation

◆ MixtureTmplT

template<int D, class PT, class ST, class TT>

using Pscf::Cp::Mixture< D, PT, ST, TT >::MixtureTmplT = MixtureTmpl< PT, ST, std::complex<double> >

MixtureTmpl class.

Definition at line 59 of file cp/solvers/Mixture.h.

◆ MixtureBaseT

template<int D, class PT, class ST, class TT>

using Pscf::Cp::Mixture< D, PT, ST, TT >::MixtureBaseT = MixtureBase< std::complex<double> >

MixtureBase class.

Definition at line 62 of file cp/solvers/Mixture.h.

◆ BlockT

template<int D, class PT, class ST, class TT>

using Pscf::Cp::Mixture< D, PT, ST, TT >::BlockT = typename TT::Block

Block type, for a block in a block polymer.

Definition at line 71 of file cp/solvers/Mixture.h.

◆ PropagatorT

template<int D, class PT, class ST, class TT>

using Pscf::Cp::Mixture< D, PT, ST, TT >::PropagatorT = typename TT::Propagator

Propagator type, for one direction within a block.

Definition at line 74 of file cp/solvers/Mixture.h.

◆ FieldT

template<int D, class PT, class ST, class TT>

using Pscf::Cp::Mixture< D, PT, ST, TT >::FieldT = typename TT::CField

Field type, for data defined on a real-space grid.

Definition at line 77 of file cp/solvers/Mixture.h.

◆ FFTT

template<int D, class PT, class ST, class TT>

using Pscf::Cp::Mixture< D, PT, ST, TT >::FFTT = typename TT::FFT

WaveList type.

Definition at line 80 of file cp/solvers/Mixture.h.

◆ WaveListT

template<int D, class PT, class ST, class TT>

using Pscf::Cp::Mixture< D, PT, ST, TT >::WaveListT = typename TT::WaveList

WaveList type.

Definition at line 83 of file cp/solvers/Mixture.h.

◆ FieldIoT

template<int D, class PT, class ST, class TT>

using Pscf::Cp::Mixture< D, PT, ST, TT >::FieldIoT = typename TT::FieldIo

FieldIo type.

Definition at line 86 of file cp/solvers/Mixture.h.

Constructor & Destructor Documentation

◆ Mixture()

template<int D, class PT, class ST, class TT>

Pscf::Cp::Mixture< D, PT, ST, TT >::Mixture ( )

Constructor.

Definition at line 30 of file cp/solvers/Mixture.tpp.

References setClassName().

◆ ~Mixture()

template<int D, class PT, class ST, class TT>

Pscf::Cp::Mixture< D, PT, ST, TT >::~Mixture ( )

Destructor.

Definition at line 41 of file cp/solvers/Mixture.tpp.

Member Function Documentation

◆ readParameters()

template<int D, class PT, class ST, class TT>

void Pscf::Cp::Mixture< D, PT, ST, TT >::readParameters ( std::istream & in )

virtual

Read all parameters and initialize.

This function reads in a complete description of the structure of all species and the composition of the mixture, plus a few other parameters.

Parameters

in	input parameter stream

Reimplemented from Util::ParamComposite.

Definition at line 48 of file cp/solvers/Mixture.tpp.

References Pscf::PolymerModel::isThread(), nMonomer(), nPolymer(), nSolvent(), read(), Pscf::MixtureTmpl< PT, ST, std::complex< double > >::readParameters(), and UTIL_CHECK.

◆ associate()

template<int D, class PT, class ST, class TT>

void Pscf::Cp::Mixture< D, PT, ST, TT >::associate	(	Mesh< D > const &	mesh,
		FFTT const &	fft,
		UnitCell< D > const &	cell,
		WaveListT &	waveList )

Create associations with Mesh, FFT, UnitCell, and WaveList objects.

The Mesh<D> object must have already been initialized, e.g., by reading the dimensions from a file, so that the mesh dimensions are known on entry. The FFTT object must have been set up with mesh dimensions equal to those of the mesh. The UnitCell<D> must have been assigned a non-null lattice system, but does not need to have initialized lattice parameters.

This function is called within the readParameters function of the parent System, after calls to the readParameters member functions of the Mixture and Domain. The Mesh, FFT, and UnitCell lattice are initialized by the Domain readParameters function prior to entry.

Parameters

mesh	associated Mesh<D> object
fft	associated FFTT object (Fast Fourier Transform type)
cell	associated UnitCell<D> object
waveList	associated WaveListT object

Definition at line 71 of file cp/solvers/Mixture.tpp.

References mesh(), nMonomer(), Pscf::Prdc::UnitCellBase< D >::nParameter(), nPolymer(), nSolvent(), polymer(), and UTIL_CHECK.

◆ setFieldIo()

template<int D, class PT, class ST, class TT>

void Pscf::Cp::Mixture< D, PT, ST, TT >::setFieldIo ( FieldIoT const & fieldIo )

Create an association with a FieldIoT object.

The associated FieldIoT is only used by member functions that write concentration or propagator fields to file.

Parameters

fieldIo associated FieldIoT object

Definition at line 110 of file cp/solvers/Mixture.tpp.

References fieldIo().

◆ allocate()

template<int D, class PT, class ST, class TT>

void Pscf::Cp::Mixture< D, PT, ST, TT >::allocate ( )

Allocate required internal memory for all solvers.

This function is called within the readParameters of the parent System, after the associate() function.

Definition at line 117 of file cp/solvers/Mixture.tpp.

References nMonomer(), nPolymer(), nSolvent(), solvent(), and UTIL_CHECK.

◆ compute()

template<int D, class PT, class ST, class TT>

void Pscf::Cp::Mixture< D, PT, ST, TT >::compute	(	DArray< FieldT > const &	wFields,
		DArray< FieldT > &	cFields )

Compute partition functions and concentrations.

This function calls the compute function of every molecular species, and then adds the resulting block concentration fields for blocks of each type to compute a total monomer concentration (or volume fraction) for each monomer type. Upon return, values are set for volume fraction (phi) and chemical potential (mu) members of each species, and for the concentration fields for each Block and Solvent. The total concentration for each monomer type is returned in the cFields function parameter. Monomer concentration fields are normalized by the inverse steric volume per monomer in an incompressible mixture, and are thus also volume fractions.

The array function parameters wFields and cFields must each have capacity nMonomer(), and contain fields that are indexed by monomer type index.

Parameters

wFields	array of chemical potential fields (input)
cFields	array of monomer concentration fields (output)

Definition at line 146 of file cp/solvers/Mixture.tpp.

◆ setKuhn()

template<int D, class PT, class ST, class TT>

void Pscf::Cp::Mixture< D, PT, ST, TT >::setKuhn	(	int	monomerId,
		double	kuhn )

Reset statistical segment length for one monomer type.

This function resets the kuhn or statistical segment length value for a monomer type, and updates the associcated value in every block of that monomer type.

Parameters

monomerId	monomer type id
kuhn	new value for the statistical segment length

Definition at line 216 of file cp/solvers/Mixture.tpp.

References monomer(), nPolymer(), and polymer().

◆ clearUnitCellData()

template<int D, class PT, class ST, class TT>

void Pscf::Cp::Mixture< D, PT, ST, TT >::clearUnitCellData ( )

Clear all data that depends on the unit cell parameters.

This function marks all private data that depends on the values of the unit cell parameters as invalid, so that it can be recomputed before it is next needed. This function should be called after any change in unit cell parameters.

Definition at line 236 of file cp/solvers/Mixture.tpp.

References nPolymer(), and polymer().

◆ mesh()

template<int D, class PT, class ST, class TT>

Mesh< D > const & Pscf::Cp::Mixture< D, PT, ST, TT >::mesh ( ) const

inlineprotected

Return associated Mesh<D> by const reference.

Definition at line 335 of file cp/solvers/Mixture.h.

Referenced by associate().

◆ unitCell()

template<int D, class PT, class ST, class TT>

UnitCell< D > const & Pscf::Cp::Mixture< D, PT, ST, TT >::unitCell ( ) const

inlineprotected

Return associated UnitCell<D> by const reference.

Definition at line 339 of file cp/solvers/Mixture.h.

◆ fieldIo()

template<int D, class PT, class ST, class TT>

FieldIoT const & Pscf::Cp::Mixture< D, PT, ST, TT >::fieldIo ( ) const

inlineprotected

Return associated FieldIoT by const reference.

Definition at line 343 of file cp/solvers/Mixture.h.

Referenced by setFieldIo().

◆ ds()

template<int D, class PT, class ST, class TT>

double Pscf::Cp::Mixture< D, PT, ST, TT >::ds ( ) const

inlineprotected

Return target value for the contour step size ds (thread model).

Definition at line 347 of file cp/solvers/Mixture.h.

◆ polymer() [1/2]

template<int D, class PT, class ST, class TT>

PolymerT & Pscf::MixtureTmpl< PT, ST, std::complex< double > >::polymer ( int id )

Get a polymer solver object by non-const reference.

Parameters

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

Referenced by associate(), clearUnitCellData(), Pscf::Cpc::Simulator< D >::computeHamiltonian(), and setKuhn().

◆ polymer() [2/2]

template<int D, class PT, class ST, class TT>

PolymerT const & Pscf::MixtureTmpl< PT, ST, std::complex< double > >::polymer ( int id ) const

Get a polymer solver by const reference.

Parameters

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

◆ polymerSpecies()

template<int D, class PT, class ST, class TT>

PolymerSpecies< std::complex< double > > const & Pscf::MixtureTmpl< PT, ST, std::complex< double > >::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< std::complex< double > >.

◆ solvent() [1/2]

template<int D, class PT, class ST, class TT>

SolventT & Pscf::MixtureTmpl< PT, ST, std::complex< double > >::solvent ( int id )

Get a solvent solver object.

Parameters

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

Referenced by allocate(), and Pscf::Cpc::Simulator< D >::computeHamiltonian().

◆ solvent() [2/2]

template<int D, class PT, class ST, class TT>

SolventT const & Pscf::MixtureTmpl< PT, ST, std::complex< double > >::solvent ( int id ) const

Get a solvent solver object by constant reference.

Parameters

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

◆ solventSpecies()

template<int D, class PT, class ST, class TT>

SolventSpecies< std::complex< double > > const & Pscf::MixtureTmpl< PT, ST, std::complex< double > >::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< std::complex< double > >.

◆ nMonomer()

template<int D, class PT, class ST, class TT>

int Pscf::MixtureBase< std::complex< double > >::nMonomer ( ) const

Get number of monomer types.

Referenced by allocate(), associate(), Pscf::Cpc::Simulator< D >::computeHamiltonian(), and readParameters().

◆ monomer() [1/2]

template<int D, class PT, class ST, class TT>

Monomer const & Pscf::MixtureBase< std::complex< double > >::monomer ( int id ) const

Get a Monomer type descriptor by const reference.

Parameters

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

Referenced by setKuhn().

◆ monomer() [2/2]

template<int D, class PT, class ST, class TT>

Monomer & Pscf::MixtureBase< std::complex< double > >::monomer ( int id )

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

Parameters

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

◆ nPolymer()

template<int D, class PT, class ST, class TT>

int Pscf::MixtureBase< std::complex< double > >::nPolymer ( ) const

Get number of polymer species.

Referenced by allocate(), associate(), clearUnitCellData(), Pscf::Cpc::Simulator< D >::computeHamiltonian(), readParameters(), and setKuhn().

◆ nSolvent()

template<int D, class PT, class ST, class TT>

int Pscf::MixtureBase< std::complex< double > >::nSolvent ( ) const

Get number of solvent (point particle) species.

Referenced by allocate(), associate(), Pscf::Cpc::Simulator< D >::computeHamiltonian(), and readParameters().

◆ nBlock()

template<int D, class PT, class ST, class TT>

int Pscf::MixtureBase< std::complex< double > >::nBlock ( ) const

Get total number blocks among all polymer species.

◆ vMonomer()

template<int D, class PT, class ST, class TT>

double Pscf::MixtureBase< std::complex< double > >::vMonomer ( ) const

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

Referenced by Pscf::Cpc::Simulator< D >::computeHamiltonian().

◆ isCanonical()

template<int D, class PT, class ST, class TT>

bool Pscf::MixtureBase< std::complex< double > >::isCanonical ( ) const

Is this mixture being treated in canonical ensemble?

Returns true iff a closed ensemble is used for every polymer and solve species, by specifying a volume fraction phi rather than a chemical potential mu for every species in the mixture.

◆ setClassName()

template<int D, class PT, class ST, class TT>

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 Mixture().

◆ read()

template<int D, class PT, class ST, class TT>

template<typename Type>

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

protected

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

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

Parameters

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

Definition at line 305 of file ParamComposite.h.

Referenced by readParameters().

◆ readOptional()

template<int D, class PT, class ST, class TT>

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.

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

Public Types

Public Member Functions

Protected Member Functions

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ MixtureTmplT

◆ MixtureBaseT

◆ BlockT

◆ PropagatorT

◆ FieldT

◆ FFTT

◆ WaveListT

◆ FieldIoT

Constructor & Destructor Documentation

◆ Mixture()

◆ ~Mixture()

Member Function Documentation

◆ readParameters()

◆ associate()

◆ setFieldIo()

◆ allocate()

◆ compute()

◆ setKuhn()

◆ clearUnitCellData()

◆ mesh()

◆ unitCell()

◆ fieldIo()

◆ ds()

◆ polymer() [1/2]

◆ polymer() [2/2]

◆ polymerSpecies()

◆ solvent() [1/2]

◆ solvent() [2/2]

◆ solventSpecies()

◆ nMonomer()

◆ monomer() [1/2]

◆ monomer() [2/2]

◆ nPolymer()

◆ nSolvent()

◆ nBlock()

◆ vMonomer()

◆ isCanonical()

◆ setClassName()

◆ read()

◆ readOptional()