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

#include <Mixture.h>

Inheritance diagram for Pscf::Rpg::Mixture< D >:

Public Types
using	MixtureRealT = typename Prdc::MixtureReal<D, Polymer<D>, Solvent<D> >
	Direct (parent) base class.
Public Types inherited from Pscf::Prdc::MixtureReal< D, Polymer< D >, Solvent< D > >
using	MixtureTmplT
	MixtureTmplT class.
using	FieldT
	Field type, for data defined on a real-space grid.
using	FFTT
	WaveList type.
using	WaveListT
	WaveList type.
using	FieldIoT
	FieldIo type.
Public Types inherited from Pscf::MixtureTmpl< Polymer< D >, Solvent< D > >
using	SolventT
	Solvent species solver type.
using	PolymerT
	Polymer species solver type.
using	BlockT
	Block polymer block type.
using	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
	Mixture ()
	Constructor.
void	readParameters (std::istream &in) override
	Read all parameters and initialize.
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?
Public Member Functions inherited from Pscf::Prdc::MixtureReal< D, Polymer< D >, Solvent< D > >
	MixtureReal ()
	Constructor.
	~MixtureReal ()
	Destructor.
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.
void	compute (DArray< FieldT > const &wFields, DArray< FieldT > &cFields, double phiTot=1.0)
	Compute partition functions and concentrations.
void	setIsSymmetric (bool isSymmetric)
	Set the isSymmetric flag true or false.
void	computeStress (double phiTot=1.0)
	Compute derivatives of free energy w/ respect to cell parameters.
bool	hasStress () const
	Has the stress been computed since the last MDE solution?
double	stress (int parameterId) const
	Get derivative of free energy w/ respect to a unit cell parameter.
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.
void	createBlockCRGrid (DArray< FieldT > &blockCFields) const
	Get c-fields for all blocks and solvents as array of r-grid fields.
void	writeBlockCRGrid (std::string const &filename) const
	Write c fields for all blocks and solvents in r-grid format.
void	writeQSlice (std::string const &filename, int polymerId, int blockId, int directionId, int segmentId) const
	Write one slice of a propagator at fixed s in r-grid format.
void	writeQTail (std::string const &filename, int polymerId, int blockId, int directionId) const
	Write the final slice of a propagator in r-grid format.
void	writeQ (std::string const &filename, int polymerId, int blockId, int directionId) const
	Write the complete propagator for one block, in r-grid format.
void	writeQAll (std::string const &basename)
	Write all propagators of all blocks, each to a separate file.
void	writeStress (std::ostream &out) const
	Write stress values to output stream.
Public Member Functions inherited from Pscf::MixtureTmpl< Polymer< D >, Solvent< D > >
	MixtureTmpl ()
	Constructor.
	~MixtureTmpl ()
	Destructor.
PolymerT &	polymer (int id)
	Get a polymer solver object by non-const reference.
SolventT &	solvent (int id)
	Get a solvent solver object.
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::Prdc::MixtureReal< D, Polymer< D >, Solvent< D > >
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.
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<int D>
class Pscf::Rpg::Mixture< D >

Solver and descriptor for a mixture of polymers and solvents.

A Mixture is derived from a partial specialization of the template Prdc::MixtureReal, and has the same public interface as this base class template.

Manual Page

Definition at line 29 of file rpg/solvers/Mixture.h.

Member Typedef Documentation

◆ MixtureRealT

template<int D>

using Pscf::Rpg::Mixture< D >::MixtureRealT = typename Prdc::MixtureReal<D, Polymer<D>, Solvent<D> >

Direct (parent) base class.

Definition at line 35 of file rpg/solvers/Mixture.h.

Constructor & Destructor Documentation

◆ Mixture()

template<int D>

Pscf::Rpg::Mixture< D >::Mixture ( )

Constructor.

Definition at line 27 of file rpg/solvers/Mixture.tpp.

Member Function Documentation

◆ readParameters()

template<int D>

void Pscf::Rpg::Mixture< D >::readParameters ( std::istream & in )

overridevirtual

Read all parameters and initialize.

Parameters

in	input parameter stream

Reimplemented from Pscf::Prdc::MixtureReal< D, Polymer< D >, Solvent< D > >.

Definition at line 36 of file rpg/solvers/Mixture.tpp.

References Util::ParamComposite::readOptional().

◆ nMonomer()

template<int D>

int Pscf::MixtureBase::nMonomer ( ) const

inline

Get number of monomer types.

Definition at line 84 of file MixtureBase.h.

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

◆ monomer() [1/2]

template<int D>

Monomer const & Pscf::MixtureBase::monomer ( int id ) const

inline

Get a Monomer type descriptor by const reference.

Parameters

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

Definition at line 124 of file MixtureBase.h.

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

◆ monomer() [2/2]

template<int D>

Monomer & Pscf::MixtureBase::monomer ( int id )

inline

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

Parameters

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

Definition at line 151 of file MixtureBase.h.

◆ nPolymer()

template<int D>

int Pscf::MixtureBase::nPolymer ( ) const

inline

Get number of polymer species.

Definition at line 89 of file MixtureBase.h.

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

◆ nSolvent()

template<int D>

int Pscf::MixtureBase::nSolvent ( ) const

inline

Get number of solvent (point particle) species.

Definition at line 94 of file MixtureBase.h.

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

◆ nBlock()

template<int D>

int Pscf::MixtureBase::nBlock ( ) const

inline

Get total number blocks among all polymer species.

Definition at line 99 of file MixtureBase.h.

◆ vMonomer()

template<int D>

double Pscf::MixtureBase::vMonomer ( ) const

inline

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

Definition at line 104 of file MixtureBase.h.

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

◆ isCanonical()

template<int D>

bool Pscf::MixtureBase::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.

Definition at line 113 of file MixtureBase.cpp.

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

Public Types

Public Member Functions

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ MixtureRealT

Constructor & Destructor Documentation

◆ Mixture()

Member Function Documentation

◆ readParameters()

◆ nMonomer()

◆ monomer() [1/2]

◆ monomer() [2/2]

◆ nPolymer()

◆ nSolvent()

◆ nBlock()

◆ vMonomer()

◆ isCanonical()