PSCF v1.3
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Descriptor and solver for one polymer species. More...
#include <Polymer.h>
Public Types | |
using | Base = PolymerTmpl< Block<D> > |
Base class, partial template specialization. | |
using | BlockT = Block<D> |
Block type, for a block within a block polymer. | |
using | PropagatorT = typename BlockT::PropagatorT |
Propagator type, for one direction within a block. | |
Public Types inherited from Pscf::PolymerTmpl< Block< D > > | |
using | BlockT |
Block of a block polymer. | |
using | PropagatorT |
Modified diffusion equation solver for one block, in one direction. | |
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. |
Public Member Functions | |
Polymer () | |
Constructor. | |
~Polymer () | |
Destructor. | |
void | setNParams (int nParam) |
Set the number of unit cell parameters. | |
void | clearUnitCellData () |
Clear all data that depends on unit cell parameters. | |
void | compute (DArray< RField< D > > const &wFields, double phiTot=1.0) |
Compute solution to MDE and block concentrations. | |
void | computeStress () |
Compute SCFT stress contribution from this polymer species. | |
double | stress (int n) const |
Get precomputed contribution to stress from this species. | |
Edge & | edge (int id) final |
Get a specified Edge (block descriptor) by non-const reference. | |
Edge const & | edge (int id) const final |
Get a specified Edge (block descriptor) by const reference. | |
Block< D > & | block (int id) |
Get a specified Block (solver and descriptor). | |
Block< D > const & | block (int id) const |
Get a specified Block (solver and descriptor) by const reference. | |
PropagatorT & | propagator (int blockId, int directionId) |
Get the propagator for a specific block and direction (non-const). | |
PropagatorT const & | propagator (int blockId, int directionId) const |
Get the propagator for a specific block and direction (const). | |
PropagatorT & | propagator (int id) |
Get a propagator indexed in order of computation (non-const). | |
const Vertex & | vertex (int id) const |
Get a specified Vertex by const reference. | |
Pair< int > const & | propagatorId (int id) const |
Get a propagator identifier, indexed by order of computation. | |
Pair< int > const & | path (int is, int it) const |
Get an id for a propagator from one vertex towards a target. | |
int | nBlock () const |
Number of blocks. | |
int | nVertex () const |
Number of vertices (junctions and chain ends). | |
int | nPropagator () const |
Number of propagators (2*nBlock). | |
double | length () const |
Sum of the lengths of all blocks in the polymer (thread model). | |
int | nBead () const |
Total number of beads in the polymer (bead model). | |
PolymerType::Enum | type () const |
Get Polymer type (Branched or Linear) | |
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 Pscf::PolymerTmpl< Block< D > > | |
PolymerTmpl () | |
Constructor. | |
~PolymerTmpl () | |
Destructor. | |
virtual void | readParameters (std::istream &in) |
Read and initialize. | |
Block< D > & | block (int id) |
Get a specified Block (solver and descriptor). | |
Block< D > const & | block (int id) const |
Get a specified Block (solver and descriptor) by const reference. | |
PropagatorT & | propagator (int blockId, int directionId) |
Get the propagator for a specific block and direction (non-const). | |
PropagatorT const & | propagator (int blockId, int directionId) const |
Get the propagator for a specific block and direction (const). | |
PropagatorT & | propagator (int id) |
Get a propagator indexed in order of computation (non-const). | |
Public Member Functions inherited from Pscf::PolymerSpecies | |
PolymerSpecies () | |
Constructor. | |
~PolymerSpecies () | |
Destructor. | |
const Vertex & | vertex (int id) const |
Get a specified Vertex by const reference. | |
int | nBlock () const |
Number of blocks. | |
int | nVertex () const |
Number of vertices (junctions and chain ends). | |
int | nPropagator () const |
Number of propagators (2*nBlock). | |
double | length () const |
Sum of the lengths of all blocks in the polymer (thread model). | |
int | nBead () const |
Total number of beads in the polymer (bead model). | |
PolymerType::Enum | type () const |
Get Polymer type (Branched or Linear) | |
Pair< int > const & | propagatorId (int id) const |
Get a propagator identifier, indexed by order of computation. | |
Pair< int > const & | path (int is, int it) const |
Get an id for a propagator from one vertex towards a target. | |
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. | |
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::PolymerTmpl< Block< D > > | |
void | allocateBlocks () final |
Allocate array of Block objects. | |
void | readBlocks (std::istream &in) final |
Read array of data for blocks from parameter file. | |
Protected Member Functions inherited from Pscf::PolymerSpecies | |
virtual void | makePlan () |
Make a plan for order in which propagators should be computed. | |
void | makePaths () |
Create a matrix of vertex-to-vertex path signposts. | |
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 ¶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. |
Descriptor and solver for one polymer species.
The phi() and mu() accessor functions, which are inherited from PolymerSpecies, return the value of phi (spatial average volume fraction of a species) or mu (species chemical potential) computed in the last call of the compute() function. If the ensemble for this species is closed, phi is read from the parameter file and mu is computed. If the ensemble is open, mu is read from the parameter file and phi is computed.
The block concentrations stored in the constituent Block<D> objects contain the block concentrations (i.e., volume fractions) computed in the most recent call of the compute function. These can be accessed using the Block<D>::cField() function.
Definition at line 54 of file rpc/solvers/Polymer.h.
using Pscf::Rpc::Polymer< D >::Base = PolymerTmpl< Block<D> > |
Base class, partial template specialization.
Definition at line 62 of file rpc/solvers/Polymer.h.
using Pscf::Rpc::Polymer< D >::BlockT = Block<D> |
Block type, for a block within a block polymer.
Definition at line 65 of file rpc/solvers/Polymer.h.
using Pscf::Rpc::Polymer< D >::PropagatorT = typename BlockT::PropagatorT |
Propagator type, for one direction within a block.
Definition at line 68 of file rpc/solvers/Polymer.h.
Pscf::Rpc::Polymer< D >::Polymer | ( | ) |
Constructor.
Definition at line 18 of file rpc/solvers/Polymer.tpp.
References Util::ParamComposite::setClassName().
Pscf::Rpc::Polymer< D >::~Polymer | ( | ) |
Destructor.
Definition at line 24 of file rpc/solvers/Polymer.tpp.
void Pscf::Rpc::Polymer< D >::setNParams | ( | int | nParam | ) |
Set the number of unit cell parameters.
nParam | the number of unit cell parameters |
Definition at line 31 of file rpc/solvers/Polymer.tpp.
void Pscf::Rpc::Polymer< D >::clearUnitCellData | ( | ) |
Clear all data that depends on unit cell parameters.
This function should be called after each change in the unit cell. It calls Block<D>::clearUnitCellData() for all blocks in this polymer.
Definition at line 38 of file rpc/solvers/Polymer.tpp.
void Pscf::Rpc::Polymer< D >::compute | ( | DArray< RField< D > > const & | wFields, |
double | phiTot = 1.0 ) |
Compute solution to MDE and block concentrations.
This function sets up w-fields in the MDE solvers for all blocks, calls the base class PolymerTmpl solve function to solve the MDE for all blocks, and then computes concentrations associated with all blocks. On return, the associated Block objects all contain propagator solutions and block volume fraction fields, while q and phi or mu are set to new values.
The 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 inhogeneous constraint on the sum of the monomer concentrations (i.e., a "Mask").
wFields | array of chemical potential fields. |
phiTot | volume fraction of unit cell occupied by material |
Definition at line 50 of file rpc/solvers/Polymer.tpp.
References block(), Pscf::PolymerModel::isBead(), Pscf::PolymerModel::isThread(), length(), nBead(), nBlock(), phi(), and q().
void Pscf::Rpc::Polymer< D >::computeStress | ( | ) |
Compute SCFT stress contribution from this polymer species.
This function computes contributions from this species to the derivatives of SCFT free energy per monomer with respect to unit cell parameters and stores the values. It requires that the MDE has been solved for all blocks prior to entry, and so must be called after the compute function.
Definition at line 85 of file rpc/solvers/Polymer.tpp.
References block(), Pscf::PolymerModel::isThread(), length(), nBead(), nBlock(), phi(), and q().
|
inline |
Get precomputed contribution to stress from this species.
Get stress component n.
Get the contribution from this polymer species to the deritative of free energy per monomer with respect to unit cell parameter n, as computed by the most recent call to computeStress().
n | index of unit cell parameter |
Definition at line 178 of file rpc/solvers/Polymer.h.
|
finalvirtual |
Get a specified Edge (block descriptor) by non-const reference.
The edge member functions implements pure virtual functions defined by the PolymerSpecies base class, and provide access to each Block as a reference to an Edge (a block descriptor).
id | block index, 0 <= id < nBlock |
Reimplemented from Pscf::PolymerTmpl< Block< D > >.
|
finalvirtual |
Get a specified Edge (block descriptor) by const reference.
id | block index, 0 <= id < nBlock |
Reimplemented from Pscf::PolymerTmpl< Block< D > >.
Block< D > & Pscf::PolymerTmpl< Block< D > >::block | ( | int | id | ) |
Get a specified Block (solver and descriptor).
id | block index, 0 <= id < nBlock |
Referenced by clearUnitCellData(), compute(), and computeStress().
Block< D > const & Pscf::PolymerTmpl< Block< D > >::block | ( | int | id | ) | const |
Get a specified Block (solver and descriptor) by const reference.
id | block index, 0 <= id < nBlock |
PropagatorT & Pscf::PolymerTmpl< Block< D > >::propagator | ( | int | blockId, |
int | directionId ) |
Get the propagator for a specific block and direction (non-const).
For an edge that terminates at vertices with vertex indices given by the return values of Edge::vertexId(0) and Edge::vertexId(1):
blockId | integer index of associated block |
directionId | integer index for direction (0 or 1) |
PropagatorT const & Pscf::PolymerTmpl< Block< D > >::propagator | ( | int | blockId, |
int | directionId ) const |
Get the propagator for a specific block and direction (const).
blockId | integer index of associated block |
directionId | integer index for direction (0 or 1) |
PropagatorT & Pscf::PolymerTmpl< Block< D > >::propagator | ( | int | id | ) |
Get a propagator indexed in order of computation (non-const).
The propagator index argument must satisfy 0 <= id < 2*nBlock.
id | propagator index, in order of computation plan |
|
inline |
Get a specified Vertex by const reference.
Chain ends and block junctions are all vertices.
id | vertex index, 0 <= id < nVertex |
Definition at line 124 of file PolymerSpecies.h.
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inline |
Get a propagator identifier, indexed by order of computation.
The return value is a pair of integers that identifies a directed edge, or a propagator. The first integer is a block index between 0 and nBlock - 1, and the second is a propagator direction id, which must be 0 or 1. By convention, direction 0 of Edge i propagates from vertex edge(i).vertexId(0) to vertex edge(i).vertexId(1), while direction 1 propagates in the other direction, from edge(i).vertexId(1) to edge(i).vertexId(0).
The propagators are indexed in an order that is computed by the protected function PolymerSpecies::makePlan. The indexing is chosen such that, if MDEs for different propagators are solved in sequential order by propagator index, then information required to construct the initial condition for the MDE within each propagator (the source slice) is guaranteed to be available from the solution of previous calculations.
id | propagator index, in order of computation plan |
Definition at line 192 of file PolymerSpecies.h.
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inline |
Get an id for a propagator from one vertex towards a target.
For is != it, the return value is an identifier for an outgoing propagator that begins at the source vertex (vertex index is) and is the first edge of the directed path that leads from the source vertex to the target vertex (vertex id it). The return value is a pair of integers analogous to that returned by the propagatorId(int) member function, for which the first element is a block index and the second element is a direction id (0 or 1) for the propagator direction for that block that is outgoing from from the source vertex along the unique path leading to the target vertex. The requirement that the propagator be outgoing from vertex is implies that if path(is, it) == [ib, id], then edge(ib).vertexId(id) == is.
is | index of the source vertex |
it | index of the target vertex |
Definition at line 212 of file PolymerSpecies.h.
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Number of blocks.
Definition at line 133 of file PolymerSpecies.h.
Referenced by clearUnitCellData(), compute(), and computeStress().
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Number of vertices (junctions and chain ends).
A theorem of graph theory tells us that, for any linear or acyclic branched polymer, nVertex = nBlock + 1.
Definition at line 141 of file PolymerSpecies.h.
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Number of propagators (2*nBlock).
Definition at line 146 of file PolymerSpecies.h.
double Pscf::PolymerSpecies::length | ( | ) | const |
Sum of the lengths of all blocks in the polymer (thread model).
Precondition: PolymerModel::isThread()
Definition at line 153 of file PolymerSpecies.cpp.
Referenced by compute(), Pscf::Rpc::Simulator< D >::computeHamiltonian(), and computeStress().
int Pscf::PolymerSpecies::nBead | ( | ) | const |
Total number of beads in the polymer (bead model).
Precondition: PolymerModel::isBead()
Definition at line 160 of file PolymerSpecies.cpp.
Referenced by compute(), Pscf::Rpc::Simulator< D >::computeHamiltonian(), and computeStress().
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Get Polymer type (Branched or Linear)
Definition at line 165 of file PolymerSpecies.h.
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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 computeStress().
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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().
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Get the molecular partition function for this species.
Definition at line 72 of file Species.h.
Referenced by compute(), and computeStress().
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void Pscf::Species::setPhi | ( | double | phi | ) |
Set value of phi (volume fraction), if ensemble is closed.
An initial value for phi or mu is normally read from a parameter file. This function is provided for use by a sweep or other procedure in which phi for a species with a closed enesmble is modified after initialization. It is an error to call setPhi for a polymer species with an open ensemble.
Exception | if ensemble is open |
phi | new volume fraction value for this species |
Definition at line 91 of file Species.cpp.
void Pscf::Species::setMu | ( | double | mu | ) |
Set value of mu (chemical potential), if ensemble is closed.
An initial value for phi or mu is normally read from a parameter file. This function is provided for use in a sweep or other procedure in which mu for a species with an open enesmble is modified after initialization. It is an error to call setMu for a polymer species with a closed ensemble.
Exception | if ensemble is closed |
mu | new chemical potential value for this species |
Definition at line 105 of file Species.cpp.