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

#include <Mixture.h>

Inheritance diagram for Pscf::Rp::Mixture< D, T >:

Public Types
using	PolymerT = typename T::Polymer
	Polymer object type.
using	SolventT = typename T::Solvent
	Solvent object type.
using	BlockT = typename T::Block
	Block type, for a block in a block polymer.
using	PropagatorT = typename T::Propagator
	Propagator type, for one direction within a block.
using	FieldT = typename T::RField
	Field type, for data defined on a real-space grid.
using	FFTT = typename T::FFT
	WaveList type.
using	WaveListT = typename T::WaveList
	WaveList type.
using	FieldIoT = typename T::FieldIo
	FieldIo type.
using	MixtureTmplT = MixtureTmpl<PolymerT, SolventT, double>
	MixtureTmpl direct (parent) base class.
using	MixtureBaseT = typename MixtureTmplT::MixtureBaseT
	MixtureBase indirect (grandparent) base class.
Public Types inherited from Pscf::MixtureTmpl< T::Polymer, T::Solvent, 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< 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< double > const &	solventSpecies (int id) const final
	Set a SolventSpecies descriptor object by const reference.
Initialization
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, 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.
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.
Concentration Field Output
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.
Propagator Output
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.
Stress Output
void	writeStress (std::ostream &out) const
	Write stress values to output stream.
Public Member Functions inherited from Pscf::MixtureTmpl< T::Polymer, T::Solvent, double >
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< 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
	Mixture ()
	Constructor.
	~Mixture ()
	Destructor.
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::MixtureTmpl< T::Polymer, T::Solvent, double >
	MixtureTmpl ()
	Constructor.
	~MixtureTmpl () override=default
	Destructor.
Protected Member Functions inherited from Pscf::MixtureBase< 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< T::Polymer, T::Solvent, double >
using	MixtureBaseT
	Alias for base class.
Protected Attributes inherited from Pscf::MixtureBase< 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 T>
class Pscf::Rp::Mixture< D, T >

Solver and descriptor for a mixture of polymers and solvents.

Specializations of the Rp::Mixture template are used as base classes for specializations of the Rpc::Mixture<D> and Rpg::Mixture<D> class templates. The template parameters of R::Mixture<int D, class T> are the dimension of space, D, and a class T = Rpc::Types<D> or T = Rpg::Types<D> that contains a collection of class name aliases for classes used in the Rpc or Rpg program level namespace.

A Mixture contains a list of Polymer (T::Polymer) objects and a list of Solvent (T::Solvent) objects. Each such object can solve the statistical mechanics problem for 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) acting on different monomer types an input and yields an output array of total monomer concentration fields (c fields).

Manual Page

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

Member Typedef Documentation

◆ PolymerT

template<int D, class T>

using Pscf::Rp::Mixture< D, T >::PolymerT = typename T::Polymer

Polymer object type.

Definition at line 68 of file rp/solvers/Mixture.h.

◆ SolventT

template<int D, class T>

using Pscf::Rp::Mixture< D, T >::SolventT = typename T::Solvent

Solvent object type.

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

◆ BlockT

template<int D, class T>

using Pscf::Rp::Mixture< D, T >::BlockT = typename T::Block

Block type, for a block in a block polymer.

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

◆ PropagatorT

template<int D, class T>

using Pscf::Rp::Mixture< D, T >::PropagatorT = typename T::Propagator

Propagator type, for one direction within a block.

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

◆ FieldT

template<int D, class T>

using Pscf::Rp::Mixture< D, T >::FieldT = typename T::RField

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

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

◆ FFTT

template<int D, class T>

using Pscf::Rp::Mixture< D, T >::FFTT = typename T::FFT

WaveList type.

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

◆ WaveListT

template<int D, class T>

using Pscf::Rp::Mixture< D, T >::WaveListT = typename T::WaveList

WaveList type.

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

◆ FieldIoT

template<int D, class T>

using Pscf::Rp::Mixture< D, T >::FieldIoT = typename T::FieldIo

FieldIo type.

Definition at line 89 of file rp/solvers/Mixture.h.

◆ MixtureTmplT

template<int D, class T>

using Pscf::Rp::Mixture< D, T >::MixtureTmplT = MixtureTmpl<PolymerT, SolventT, double>

MixtureTmpl direct (parent) base class.

Definition at line 92 of file rp/solvers/Mixture.h.

◆ MixtureBaseT

template<int D, class T>

using Pscf::Rp::Mixture< D, T >::MixtureBaseT = typename MixtureTmplT::MixtureBaseT

MixtureBase indirect (grandparent) base class.

Definition at line 95 of file rp/solvers/Mixture.h.

Constructor & Destructor Documentation

◆ Mixture()

template<int D, class T>

Pscf::Rp::Mixture< D, T >::Mixture ( )

protected

Constructor.

Definition at line 33 of file rp/solvers/Mixture.tpp.

References Util::ParamComposite::setClassName().

◆ ~Mixture()

template<int D, class T>

Pscf::Rp::Mixture< D, T >::~Mixture ( )

protected

Destructor.

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

Member Function Documentation

◆ readParameters()

template<int D, class T>

void Pscf::Rp::Mixture< D, T >::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 Pscf::MixtureTmpl< T::Polymer, T::Solvent, double >.

Reimplemented in Pscf::Rpg::Mixture< D >.

Definition at line 55 of file rp/solvers/Mixture.tpp.

References Pscf::PolymerModel::isThread(), Pscf::MixtureBase< double >::nMonomer(), Pscf::MixtureBase< double >::nPolymer(), Pscf::MixtureBase< double >::nSolvent(), Util::ParamComposite::read(), Pscf::MixtureTmpl< PT, ST, WT >::readParameters(), and UTIL_CHECK.

◆ associate()

template<int D, class T>

void Pscf::Rp::Mixture< D, T >::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 77 of file rp/solvers/Mixture.tpp.

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

◆ setFieldIo()

template<int D, class T>

void Pscf::Rp::Mixture< D, T >::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 118 of file rp/solvers/Mixture.tpp.

References fieldIo().

◆ allocate()

template<int D, class T>

void Pscf::Rp::Mixture< D, T >::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 125 of file rp/solvers/Mixture.tpp.

References Pscf::MixtureBase< double >::nMonomer(), Pscf::MixtureBase< double >::nPolymer(), Pscf::MixtureBase< double >::nSolvent(), and UTIL_CHECK.

◆ compute()

template<int D, class T>

void Pscf::Rp::Mixture< D, T >::compute	(	DArray< FieldT > const &	wFields,
		DArray< FieldT > &	cFields,
		double	phiTot = 1.0 )

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.

The optional parameter phiTot is only relevant to problems such as thin films in which the material is excluded from part of the unit cell by imposing an inhomogeneous constraint on the sum of monomer concentrations, (i.e., a "mask"). In such cases, the volume fraction phi for each species is defined as a fraction of the volume that is occupied by material, rather than as a fraction of the entire unit cell volume.

This function does not compute SCFT free energies or stress (i.e., derivatives of free energy with respect to unit cell parameters).

Parameters

wFields	array of chemical potential fields (input)
cFields	array of monomer concentration fields (output)
phiTot	volume fraction of unit cell occupied by material

Definition at line 154 of file rp/solvers/Mixture.tpp.

◆ setIsSymmetric()

template<int D, class T>

void Pscf::Rp::Mixture< D, T >::setIsSymmetric ( bool isSymmetric )

Set the isSymmetric flag true or false.

The isSymmetric variable affects whether a space group is written in field file headers by functions that write concentration or propagator fields to file. This variable should be set true after calling compute if the w fields passed to the compute function were known to be symmetric under the space group.

Definition at line 225 of file rp/solvers/Mixture.tpp.

◆ computeStress()

template<int D, class T>

void Pscf::Rp::Mixture< D, T >::computeStress ( double phiTot = 1.0 )

Compute derivatives of free energy w/ respect to cell parameters.

The optional parameter phiTot is only relevant to problems with a mask, in which the material is excluded from part of the unit cell by imposing an inhomogeneous constrain on the sum of monomer concentrations. In such cases, the stress needs to be scaled by a factor of 1/phiTot.

Parameters

phiTot volume fraction of unit cell occupied by material

Definition at line 232 of file rp/solvers/Mixture.tpp.

References Pscf::MixtureBase< double >::nPolymer(), polymer(), and UTIL_CHECK.

◆ hasStress()

template<int D, class T>

bool Pscf::Rp::Mixture< D, T >::hasStress ( ) const

inline

Has the stress been computed since the last MDE solution?

Definition at line 459 of file rp/solvers/Mixture.h.

Referenced by Pscf::Prdc::Environment::computeStress().

◆ stress()

template<int D, class T>

double Pscf::Rp::Mixture< D, T >::stress ( int parameterId ) const

inline

Get derivative of free energy w/ respect to a unit cell parameter.

Get the pre-computed derivative of the free energy per monomer with respect to a single unit cell parameter.

Parameters

parameterId index of unit cell parameter

Definition at line 466 of file rp/solvers/Mixture.h.

References UTIL_CHECK.

Referenced by Pscf::Prdc::Environment::computeStress().

◆ setKuhn()

template<int D, class T>

void Pscf::Rp::Mixture< D, T >::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 278 of file rp/solvers/Mixture.tpp.

References Pscf::MixtureBase< double >::monomer(), Pscf::MixtureBase< double >::nPolymer(), and polymer().

◆ clearUnitCellData()

template<int D, class T>

void Pscf::Rp::Mixture< D, T >::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 299 of file rp/solvers/Mixture.tpp.

◆ createBlockCRGrid()

template<int D, class T>

void Pscf::Rp::Mixture< D, T >::createBlockCRGrid ( DArray< FieldT > & blockCFields ) const

Get c-fields for all blocks and solvents as array of r-grid fields.

On return, each element of the blockCFields array contains the monomer concentration field for a single block of a polymer species or a single solvent species. These are indexed with polymer blocks first, followed by solvent species. Polymer blocks are listed with blocks of each polymer placed consecutively in order of block index, with polymers ordered by polymer index. Fields associated with solvents are listed after all polymer blocks, ordered by solvent species index.

This function will allocate the blockCFields array and the FieldT arrays it contains as needed. This array thus does not need to be allocated on entry. If the array or the fields objects it contains are allocated on entry, their capacities must be correct or an error will be thrown.

Parameters

blockCFields DArray of FieldT field objects (output)

Definition at line 316 of file rp/solvers/Mixture.tpp.

References mesh(), Pscf::MixtureBase< double >::nBlock(), Pscf::MixtureBase< double >::nMonomer(), Pscf::MixtureBase< double >::nSolvent(), and UTIL_CHECK.

Referenced by writeBlockCRGrid().

◆ writeBlockCRGrid()

template<int D, class T>

void Pscf::Rp::Mixture< D, T >::writeBlockCRGrid ( std::string const & filename ) const

Write c fields for all blocks and solvents in r-grid format.

Writes concentrations for all blocks of all polymers and all solvent species in r-grid format. Columns associated with polymer blocks appear first, followed by columns associated with solvent species. Polymer blocks are listed with blocks of each species ordered consecutively in order of block index, with groups of columns associated with polymers ordered by polymer index. Solvents are ordered by solvent species index.

Parameters

filename name of output file

Definition at line 376 of file rp/solvers/Mixture.tpp.

References Util::DArray< Data >::allocate(), createBlockCRGrid(), mesh(), Pscf::MixtureBase< double >::nBlock(), Pscf::MixtureBase< double >::nSolvent(), and UTIL_CHECK.

◆ writeQSlice()

template<int D, class T>

void Pscf::Rp::Mixture< D, T >::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.

Parameters

filename	name of output file
polymerId	integer id of the polymer
blockId	integer id of the block within the polymer
directionId	integer id of the direction (0 or 1)
segmentId	integer integration step index

Definition at line 403 of file rp/solvers/Mixture.tpp.

References fieldIo(), Pscf::MixtureBase< double >::nPolymer(), polymer(), unitCell(), and UTIL_CHECK.

◆ writeQTail()

template<int D, class T>

void Pscf::Rp::Mixture< D, T >::writeQTail	(	std::string const &	filename,
		int	polymerId,
		int	blockId,
		int	directionId ) const

Write the final slice of a propagator in r-grid format.

Parameters

filename	name of output file
polymerId	integer id of the polymer
blockId	integer id of the block within the polymer
directionId	integer id of the direction (0 or 1)

Definition at line 429 of file rp/solvers/Mixture.tpp.

References fieldIo(), Pscf::MixtureBase< double >::nPolymer(), polymer(), unitCell(), and UTIL_CHECK.

◆ writeQ()

template<int D, class T>

void Pscf::Rp::Mixture< D, T >::writeQ	(	std::string const &	filename,
		int	polymerId,
		int	blockId,
		int	directionId ) const

Write the complete propagator for one block, in r-grid format.

Parameters

filename	name of output file
polymerId	integer id of the polymer
blockId	integer id of the block within the polymer
directionId	integer id of the direction (0 or 1)

Definition at line 453 of file rp/solvers/Mixture.tpp.

References fieldIo(), mesh(), Pscf::MixtureBase< double >::nPolymer(), polymer(), unitCell(), and UTIL_CHECK.

Referenced by writeQAll().

◆ writeQAll()

template<int D, class T>

void Pscf::Rp::Mixture< D, T >::writeQAll ( std::string const & basename )

Write all propagators of all blocks, each to a separate file.

Write all propagators for both directions for all blocks of all polymers, with each propagator in a separate file. The function writeQ is called internally for each propagator, and is passed an automatically generated file name. The file name for each propagator is given by a string of the form (basename)_(ip)_(ib)_(id), where (basename) denotes the value of the std::string function parameter basename, and where (ip), (ib), and (id) denote the string representations of a polymer indiex ip, a block index ib, and direction index id, with id = 0 or 1. For example, if basename == "out/q", then the file name of the propagator for direction 1 of block 2 of polymer 0 would be "out/q_0_2_1".

Parameters

basename common prefix for output file names

Definition at line 497 of file rp/solvers/Mixture.tpp.

References Pscf::MixtureBase< double >::nPolymer(), polymer(), Util::toString(), UTIL_CHECK, and writeQ().

◆ writeStress()

template<int D, class T>

void Pscf::Rp::Mixture< D, T >::writeStress ( std::ostream & out ) const

Write stress values to output stream.

Parameters

out	output stream

Definition at line 527 of file rp/solvers/Mixture.tpp.

References UTIL_CHECK.

◆ mesh()

template<int D, class T>

Mesh< D > const & Pscf::Rp::Mixture< D, T >::mesh ( ) const

inlineprotected

Return associated Mesh<D> by const reference.

Definition at line 401 of file rp/solvers/Mixture.h.

Referenced by associate(), createBlockCRGrid(), writeBlockCRGrid(), and writeQ().

◆ unitCell()

template<int D, class T>

UnitCell< D > const & Pscf::Rp::Mixture< D, T >::unitCell ( ) const

inlineprotected

Return associated UnitCell<D> by const reference.

Definition at line 405 of file rp/solvers/Mixture.h.

Referenced by writeQ(), writeQSlice(), and writeQTail().

◆ fieldIo()

template<int D, class T>

FieldIoT const & Pscf::Rp::Mixture< D, T >::fieldIo ( ) const

inlineprotected

Return associated FieldIoT by const reference.

Definition at line 409 of file rp/solvers/Mixture.h.

Referenced by setFieldIo(), writeQ(), writeQSlice(), and writeQTail().

◆ ds()

template<int D, class T>

double Pscf::Rp::Mixture< D, T >::ds ( ) const

inlineprotected

Return target value for the contour step size ds.

Definition at line 413 of file rp/solvers/Mixture.h.

◆ polymer() [1/2]

template<int D, class T>

PolymerT & Pscf::MixtureTmpl< PolymerT, SolventT, 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(), computeStress(), setKuhn(), writeQ(), writeQAll(), writeQSlice(), and writeQTail().

◆ polymer() [2/2]

template<int D, class T>

PolymerT const & Pscf::MixtureTmpl< PolymerT, SolventT, 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 T>

PolymerSpecies< double > const & Pscf::MixtureTmpl< PolymerT, SolventT, 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)

Reimplemented from Pscf::MixtureTmpl< T::Polymer, T::Solvent, double >.

◆ solvent() [1/2]

template<int D, class T>

SolventT & Pscf::MixtureTmpl< PolymerT, SolventT, double >::solvent ( int id )

Get a solvent solver object.

Parameters

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

Referenced by associate().

◆ solvent() [2/2]

template<int D, class T>

SolventT const & Pscf::MixtureTmpl< PolymerT, SolventT, 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 T>

SolventSpecies< double > const & Pscf::MixtureTmpl< PolymerT, SolventT, 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)

Reimplemented from Pscf::MixtureTmpl< T::Polymer, T::Solvent, double >.

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

◆ PolymerT

◆ SolventT

◆ BlockT

◆ PropagatorT

◆ FieldT

◆ FFTT

◆ WaveListT

◆ FieldIoT

◆ MixtureTmplT

◆ MixtureBaseT

Constructor & Destructor Documentation

◆ Mixture()

◆ ~Mixture()

Member Function Documentation

◆ readParameters()

◆ associate()

◆ setFieldIo()

◆ allocate()

◆ compute()

◆ setIsSymmetric()

◆ computeStress()

◆ hasStress()

◆ stress()

◆ setKuhn()

◆ clearUnitCellData()

◆ createBlockCRGrid()

◆ writeBlockCRGrid()

◆ writeQSlice()

◆ writeQTail()

◆ writeQ()

◆ writeQAll()

◆ writeStress()

◆ mesh()

◆ unitCell()

◆ fieldIo()

◆ ds()

◆ polymer() [1/2]

◆ polymer() [2/2]

◆ polymerSpecies()

◆ solvent() [1/2]

◆ solvent() [2/2]

◆ solventSpecies()