PSCF v1.3
Pscf::Rpc::Solvent< D > Class Template Reference

Solver and descriptor for a solvent species. More...

#include <Solvent.h>

Inheritance diagram for Pscf::Rpc::Solvent< D >:
Pscf::SolventSpecies Pscf::Species Util::ParamComposite Util::ParamComponent Util::Serializable Util::MpiFileIo

Public Member Functions

 Solvent ()
 Constructor.
 ~Solvent ()
 Destructor.
void associate (Mesh< D > const &mesh)
 Create an association with the mesh.
void allocate ()
 Allocate memory for concentrationf field.
void compute (RField< D > const &wField, double phiTot=1.0)
 Compute monomer concentration field, q and phi and/or mu.
RField< D > const & cField () const
 Get the monomer concentration field for this solvent.
double phi () const
 Get the overall volume fraction for this species.
double mu () const
 Get the chemical potential for this species (units kT=1).
double q () const
 Get the molecular partition function for this species.
Ensemble ensemble () const
 Get the statistical ensemble for this species (open or closed).
int monomerId () const
 Get the monomer type id.
double size () const
 Get the size (number of monomers) in this solvent.
Public Member Functions inherited from Pscf::SolventSpecies
 SolventSpecies ()
 Constructor.
 ~SolventSpecies ()
 Constructor.
virtual void readParameters (std::istream &in)
 Read parameters and initialize.
void setMonomerId (int monomerId)
 Set the monomer id for this solvent.
void setSize (double size)
 Set the molecular volume of this solvent species.
int monomerId () const
 Get the monomer type id.
double size () const
 Get the size (number of monomers) in this solvent.
Public Member Functions inherited from Pscf::Species
 Species ()
 Default constructor.
double phi () const
 Get the overall volume fraction for this species.
double mu () const
 Get the chemical potential for this species (units kT=1).
double q () const
 Get the molecular partition function for this species.
Ensemble ensemble () const
 Get the statistical ensemble for this species (open or closed).
void setPhi (double phi)
 Set value of phi (volume fraction), if ensemble is closed.
void setMu (double mu)
 Set value of mu (chemical potential), if ensemble is closed.
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.
BeginreadBegin (std::istream &in, const char *label, bool isRequired=true)
 Add and read a class label and opening bracket.
EndreadEnd (std::istream &in)
 Add and read the closing bracket.
BlankreadBlank (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.
BeginaddBegin (const char *label)
 Add a Begin object representing a class name and bracket.
EndaddEnd ()
 Add a closing bracket.
BlankaddBlank ()
 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

void setQ (double q)
 Set q and compute phi or mu (depending on the ensemble).
Protected Member Functions inherited from Pscf::Species
void setQ (double q)
 Set q and compute phi or mu (depending on the ensemble).
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

Public Types inherited from Pscf::Species
enum  Ensemble
 Statistical ensemble for number of molecules. More...
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.
Static Public Member Functions inherited from Util::ParamComponent
static void initStatic ()
 Initialize static echo member to false.
static void setEcho (bool echo=true)
 Enable or disable echoing for all subclasses of ParamComponent.
static bool echo ()
 Get echo parameter.

Detailed Description

template<int D>
class Pscf::Rpc::Solvent< D >

Solver and descriptor for a solvent species.

Manual Page

Definition at line 33 of file rpc/solvers/Solvent.h.

Constructor & Destructor Documentation

◆ Solvent()

template<int D>
Pscf::Rpc::Solvent< D >::Solvent ( )

◆ ~Solvent()

template<int D>
Pscf::Rpc::Solvent< D >::~Solvent ( )

Destructor.

Definition at line 30 of file rpc/solvers/Solvent.tpp.

Member Function Documentation

◆ associate()

template<int D>
void Pscf::Rpc::Solvent< D >::associate ( Mesh< D > const & mesh)

Create an association with the mesh.

Parameters
meshassociated Mesh<D> object

Definition at line 37 of file rpc/solvers/Solvent.tpp.

◆ allocate()

template<int D>
void Pscf::Rpc::Solvent< D >::allocate ( )

Allocate memory for concentrationf field.

Definition at line 46 of file rpc/solvers/Solvent.tpp.

References UTIL_CHECK.

◆ compute()

template<int D>
void Pscf::Rpc::Solvent< D >::compute ( RField< D > const & wField,
double phiTot = 1.0 )

Compute monomer concentration field, q and phi and/or mu.

Computes monomer concentration field cField, partition function q, and either the solvent volume fraction phi or solvent chemical potential mu, depending on ensemble. The function takes the chemical potential field wField for the relevant monomer type as its only input argument.

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").

Parameters
wFieldmonomer chemical potential field of relevant type.
phiTotvolume fraction of unit cell occupied by material

Definition at line 56 of file rpc/solvers/Solvent.tpp.

References ensemble(), phi(), Pscf::Species::setQ(), and size().

◆ cField()

template<int D>
RField< D > const & Pscf::Rpc::Solvent< D >::cField ( ) const
inline

Get the monomer concentration field for this solvent.

Definition at line 113 of file rpc/solvers/Solvent.h.

◆ phi()

template<int D>
double Pscf::Species::phi ( ) const
inline

Get the overall volume fraction for this species.

Definition at line 62 of file Species.h.

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

◆ mu()

template<int D>
double Pscf::Species::mu ( ) const
inline

Get the chemical potential for this species (units kT=1).

Definition at line 67 of file Species.h.

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

◆ q()

template<int D>
double Pscf::Species::q ( ) const
inline

Get the molecular partition function for this species.

Definition at line 72 of file Species.h.

◆ ensemble()

template<int D>
Species::Ensemble Pscf::Species::ensemble ( ) const
inline

Get the statistical ensemble for this species (open or closed).

Definition at line 77 of file Species.h.

Referenced by compute().

◆ monomerId()

template<int D>
int Pscf::SolventSpecies::monomerId ( ) const
inline

Get the monomer type id.

Definition at line 83 of file SolventSpecies.h.

◆ size()

template<int D>
double Pscf::SolventSpecies::size ( ) const
inline

Get the size (number of monomers) in this solvent.

Definition at line 88 of file SolventSpecies.h.

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

◆ setQ()

template<int D>
void Pscf::Species::setQ ( double q)
protected

Set q and compute phi or mu (depending on the ensemble).

This function alllows a subclass to set the value of the molecular partition function q, and use this value to compute a corresponding value for either mu (for a closed ensemble) or phi (for an open ensemble). Upon return these variables are related by the equation: \( \phi = \exp(\mu) q \).

Parameters
qnew value of molecular partition function q

Definition at line 120 of file Species.cpp.


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