PSCF v1.3
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Solver and descriptor for a mixture of polymers and solvents. More...
#include <Mixture.h>
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 | |
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. | |
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. | |
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 ¶m, bool next=true) |
Set this to the parent of a child component. | |
void | addComponent (ParamComponent ¶m, 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). |
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.
Definition at line 29 of file rpc/solvers/Mixture.h.
using Pscf::Rpc::Mixture< D >::MixtureRealT = typename Prdc::MixtureReal<D, Polymer<D>, Solvent<D> > |
Direct (parent) base class.
Definition at line 35 of file rpc/solvers/Mixture.h.
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inline |
Get number of monomer types.
Definition at line 84 of file MixtureBase.h.
Referenced by Pscf::Rpc::Simulator< D >::computeHamiltonian().
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inline |
Get a Monomer type descriptor by const reference.
id | integer monomer type index (0 <= id < nMonomer) |
Definition at line 124 of file MixtureBase.h.
Referenced by Pscf::Rpc::IntraCorrelation< D >::computeIntraCorrelations().
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inline |
Get a Monomer type descriptor (non-const reference).
id | integer monomer type index (0 <= id < nMonomer) |
Definition at line 151 of file MixtureBase.h.
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inline |
Get number of polymer species.
Definition at line 89 of file MixtureBase.h.
Referenced by Pscf::Rpc::Simulator< D >::computeHamiltonian(), and Pscf::Rpc::IntraCorrelation< D >::computeIntraCorrelations().
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inline |
Get number of solvent (point particle) species.
Definition at line 94 of file MixtureBase.h.
Referenced by Pscf::Rpc::Simulator< D >::computeHamiltonian(), and Pscf::Rpc::IntraCorrelation< D >::computeIntraCorrelations().
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inline |
Get total number blocks among all polymer species.
Definition at line 99 of file MixtureBase.h.
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inline |
Get monomer reference volume (set to 1.0 by default).
Definition at line 104 of file MixtureBase.h.
Referenced by Pscf::Rpc::Simulator< D >::computeHamiltonian(), and Pscf::Rpc::IntraCorrelation< D >::computeIntraCorrelations().
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.