PSCF v1.1
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Solve a sequence of problems along a path through parameter space. More...
#include <SweepTmpl.h>
Public Member Functions | |
~SweepTmpl () | |
Destructor. More... | |
virtual void | readParameters (std::istream &in) |
Read ns and baseFileName parameters. More... | |
virtual void | sweep () |
Iterate to solution. More... | |
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ParamComposite () | |
Constructor. More... | |
ParamComposite (const ParamComposite &other) | |
Copy constructor. More... | |
ParamComposite (int capacity) | |
Constructor. More... | |
virtual | ~ParamComposite () |
Virtual destructor. More... | |
void | resetParam () |
Resets ParamComposite to its empty state. More... | |
virtual void | readParam (std::istream &in) |
Read the parameter file block. More... | |
virtual void | readParamOptional (std::istream &in) |
Read optional parameter file block. More... | |
virtual void | writeParam (std::ostream &out) const |
Write all parameters to an output stream. More... | |
virtual void | load (Serializable::IArchive &ar) |
Load all parameters from an input archive. More... | |
virtual void | loadOptional (Serializable::IArchive &ar) |
Load an optional ParamComposite. More... | |
virtual void | loadParameters (Serializable::IArchive &ar) |
Load state from archive, without adding Begin and End lines. More... | |
virtual void | save (Serializable::OArchive &ar) |
Saves all parameters to an archive. More... | |
void | saveOptional (Serializable::OArchive &ar) |
Saves isActive flag, and then calls save() iff isActive is true. More... | |
void | readParamComposite (std::istream &in, ParamComposite &child, bool next=true) |
Add and read a required child ParamComposite. More... | |
void | readParamCompositeOptional (std::istream &in, ParamComposite &child, bool next=true) |
Add and attempt to read an optional child ParamComposite. More... | |
template<typename Type > | |
ScalarParam< Type > & | read (std::istream &in, const char *label, Type &value) |
Add and read a new required ScalarParam < Type > object. More... | |
template<typename Type > | |
ScalarParam< Type > & | readOptional (std::istream &in, const char *label, Type &value) |
Add and read a new optional ScalarParam < Type > object. More... | |
template<typename Type > | |
CArrayParam< Type > & | readCArray (std::istream &in, const char *label, Type *value, int n) |
Add and read a required C array parameter. More... | |
template<typename Type > | |
CArrayParam< Type > & | readOptionalCArray (std::istream &in, const char *label, Type *value, int n) |
Add and read an optional C array parameter. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
template<typename Type > | |
DSymmMatrixParam< Type > & | readDSymmMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int n) |
Add and read a required symmetrix DMatrix. More... | |
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. More... | |
Begin & | readBegin (std::istream &in, const char *label, bool isRequired=true) |
Add and read a class label and opening bracket. More... | |
End & | readEnd (std::istream &in) |
Add and read the closing bracket. More... | |
Blank & | readBlank (std::istream &in) |
Add and read a new Blank object, representing a blank line. More... | |
void | loadParamComposite (Serializable::IArchive &ar, ParamComposite &child, bool next=true) |
Add and load a required child ParamComposite. More... | |
void | loadParamCompositeOptional (Serializable::IArchive &ar, ParamComposite &child, bool next=true) |
Add and load an optional child ParamComposite if isActive. More... | |
template<typename Type > | |
ScalarParam< Type > & | loadParameter (Serializable::IArchive &ar, const char *label, Type &value, bool isRequired) |
Add and load a new ScalarParam < Type > object. More... | |
template<typename Type > | |
ScalarParam< Type > & | loadParameter (Serializable::IArchive &ar, const char *label, Type &value) |
Add and load new required ScalarParam < Type > object. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
void | addParamComposite (ParamComposite &child, bool next=true) |
Add a child ParamComposite object to the format array. More... | |
Begin & | addBegin (const char *label) |
Add a Begin object representing a class name and bracket. More... | |
End & | addEnd () |
Add a closing bracket. More... | |
Blank & | addBlank () |
Create and add a new Blank object, representing a blank line. More... | |
std::string | className () const |
Get class name string. More... | |
bool | isRequired () const |
Is this ParamComposite required in the input file? More... | |
bool | isActive () const |
Is this parameter active? More... | |
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virtual | ~ParamComponent () |
Destructor. More... | |
virtual void | readParam (std::istream &in)=0 |
Read parameter(s) from file. More... | |
virtual void | writeParam (std::ostream &out) const =0 |
Read parameter(s) to file. More... | |
virtual void | load (Serializable::IArchive &ar) |
Load internal state from an archive. More... | |
virtual void | save (Serializable::OArchive &ar) |
Save internal state to an archive. More... | |
virtual void | resetParam () |
Nontrivial implementation provided by ParamComposite subclass. More... | |
void | setIndent (const ParamComponent &parent, bool next=true) |
Set indent level. More... | |
std::string | indent () const |
Return indent string for this object (string of spaces). More... | |
template<class Archive > | |
void | serialize (Archive &ar, const unsigned int version) |
Serialize this ParamComponent as a string. More... | |
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virtual | ~Serializable () |
Destructor. More... | |
virtual void | save (OArchive &ar)=0 |
Save to an archive. More... | |
virtual void | load (IArchive &ar)=0 |
Load from an archive. More... | |
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MpiFileIo () | |
Constructor. More... | |
MpiFileIo (const MpiFileIo &other) | |
Copy constructor. More... | |
bool | isIoProcessor () const |
Can this processor do file I/O ? More... | |
void | setIoCommunicator (MPI::Intracomm &communicator) |
Set the communicator. More... | |
void | clearCommunicator () |
Clear (nullify) the communicator. More... | |
bool | hasIoCommunicator () const |
Does this object have an associated MPI communicator? More... | |
MPI::Intracomm & | ioCommunicator () const |
Get the MPI communicator by reference. More... | |
Protected Member Functions | |
SweepTmpl (int historyCapacity) | |
Constructor (protected). More... | |
State & | state (int i) |
Get reference to a stored state, with i=0 being most recent. More... | |
double | s (int i) const |
Get the value of s for a stored solution, with i = 0 most recent. More... | |
double | c (int i) const |
Get a coefficient of a previous state in a continuation. More... | |
int | historySize () const |
Get the current number of stored previous states. More... | |
int | historyCapacity () const |
Get the maximum number of stored previous states. More... | |
int | nAccept () const |
Get the number of converged solutions accepted thus far. More... | |
void | initialize () |
Initialize variables that track history of solutions. More... | |
virtual void | checkAllocation (State &state)=0 |
Check allocation of one state, allocate if necessary. More... | |
virtual void | setup ()=0 |
Setup operation at the beginning of a sweep. More... | |
virtual void | setParameters (double sNew)=0 |
Set non-adjustable system parameters to new values. More... | |
virtual void | extrapolate (double sNew)=0 |
Create initial guess for the next state by extrapolation. More... | |
void | setCoefficients (double sNew) |
Compute coefficients of previous states for continuation. More... | |
virtual int | solve (bool isContinuation)=0 |
Call current iterator to solve SCFT problem. More... | |
virtual void | reset ()=0 |
Reset system to previous solution after iterature failure. More... | |
virtual void | getSolution ()=0 |
Update state(0) and output data after successful solution. More... | |
virtual void | cleanup () |
Clean up operation at the end of a sweep. More... | |
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void | setClassName (const char *className) |
Set class name string. More... | |
void | setIsRequired (bool isRequired) |
Set or unset the isActive flag. More... | |
void | setIsActive (bool isActive) |
Set or unset the isActive flag. More... | |
void | setParent (ParamComponent ¶m, bool next=true) |
Set this to the parent of a child component. More... | |
void | addComponent (ParamComponent ¶m, bool isLeaf=true) |
Add a new ParamComponent object to the format array. More... | |
template<typename Type > | |
ScalarParam< Type > & | add (std::istream &in, const char *label, Type &value, bool isRequired=true) |
Add a new required ScalarParam < Type > object. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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. More... | |
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ParamComponent () | |
Constructor. More... | |
ParamComponent (const ParamComponent &other) | |
Copy constructor. More... | |
Protected Attributes | |
int | ns_ |
Number of steps. More... | |
std::string | baseFileName_ |
Base name for output files. More... | |
Additional Inherited Members | |
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typedef BinaryFileOArchive | OArchive |
Type of output archive used by save method. More... | |
typedef BinaryFileIArchive | IArchive |
Type of input archive used by load method. More... | |
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static void | initStatic () |
Initialize static echo member to false. More... | |
static void | setEcho (bool echo=true) |
Enable or disable echoing for all subclasses of ParamComponent. More... | |
static bool | echo () |
Get echo parameter. More... | |
Solve a sequence of problems along a path through parameter space.
Definition at line 23 of file SweepTmpl.h.
Pscf::SweepTmpl< State >::~SweepTmpl |
Destructor.
Definition at line 35 of file SweepTmpl.tpp.
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protected |
Constructor (protected).
The value of historyCapacity depends on the order of continuation, e.g., 2 for 1st order or linear continuation or 3 for 2nd order or quadratic contination. The value passed to this constructor is a default value that may overridden by a optional parameter in the parameter file format implemented in readParam.
historyCapacity | default maximum number of stored states |
Definition at line 22 of file SweepTmpl.tpp.
References Util::ParamComposite::setClassName().
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Read ns and baseFileName parameters.
in | input stream |
Reimplemented from Util::ParamComposite.
Reimplemented in Pscf::Fd1d::LinearSweep, Pscf::Fd1d::Sweep, Pscf::Pspc::LinearSweep< D >, Pscf::Pspc::Sweep< D >, Pscf::Pspg::LinearSweep< D >, and Pscf::Pspg::Sweep< D >.
Definition at line 42 of file SweepTmpl.tpp.
Referenced by Pscf::Fd1d::Sweep::readParameters().
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Iterate to solution.
Definition at line 62 of file SweepTmpl.tpp.
Referenced by pscfpp.output.Sweep::__getitem__(), pscfpp.output.Sweep::__init__(), pscfpp.output.Sweep::__len__(), pscfpp.output.Sweep::summary(), pscfpp.output.Sweep::summaryString(), and Pscf::Fd1d::System::sweep().
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inlineprotected |
Get reference to a stored state, with i=0 being most recent.
Call state(i) to return the ith from most recent previous state.
i | history index (i=0 is most recent) |
Definition at line 75 of file SweepTmpl.h.
References UTIL_CHECK.
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inlineprotected |
Get the value of s for a stored solution, with i = 0 most recent.
This function returns the value of the contour variable s for a stored state. Call s(i) to get the value of s for the ith most recent state.
i | history index (i = 0 is most the recent converged state) |
Definition at line 90 of file SweepTmpl.h.
References UTIL_CHECK.
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inlineprotected |
Get a coefficient of a previous state in a continuation.
An extrapolated trial value for each field or other variables that describes a state is constructed as a linear superposition of corresponding values in previous states. Coefficient c(i) is the coefficient of state state(i) in this linear superposition, where i = 0 denotes the most recent accepted solution and increasing index i corresponds to increasingly far in the past. Valid values of i are in the range 0 <= i < historySize().
The function setCoefficients(double sNew) method computes and stores values coefficients c(0), ..., c(historySize-1) from values of sNew (the contour variable of the new state) and previous values of s. These coefficient values can then be retrieved by this function.
i | history index (i=0 is most recent) |
Definition at line 115 of file SweepTmpl.h.
References UTIL_CHECK.
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inlineprotected |
Get the current number of stored previous states.
Definition at line 125 of file SweepTmpl.h.
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inlineprotected |
Get the maximum number of stored previous states.
The value of historyCapacity is a constant that is one greater than the maximum order of continuation (e.g., 3 for 2nd order continuation). The value is set by passing it as an argument to the constructor, and is constant after construction.
Definition at line 136 of file SweepTmpl.h.
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inlineprotected |
Get the number of converged solutions accepted thus far.
This value is reset to zero by the initialize function, which must be called by the setup function, and is incremented by one by the accept function.
Definition at line 146 of file SweepTmpl.h.
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protected |
Initialize variables that track history of solutions.
This must be called within implementation of the setup function.
Definition at line 153 of file SweepTmpl.tpp.
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protectedpure virtual |
Check allocation of one state, allocate if necessary.
This virtual function is called by SweepTmpl::initialize() during setup before a sweep to check allocation state and/or allocate memory for fields in all stored State objects.
state | an object that represents a state of the system |
Implemented in Pscf::Fd1d::Sweep.
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protectedpure virtual |
Setup operation at the beginning of a sweep.
The implementations of this function must call initialize().
Implemented in Pscf::Fd1d::LinearSweep, Pscf::Fd1d::Sweep, Pscf::Pspc::LinearSweep< D >, Pscf::Pspc::Sweep< D >, Pscf::Pspg::LinearSweep< D >, and Pscf::Pspg::Sweep< D >.
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protectedpure virtual |
Set non-adjustable system parameters to new values.
This function should set set values for variables that are treated as input parameters by the SCFT solver, such as block polymer block lengths, chi parameters, species volume fractions or chemical potentials, etc. The function must modify the values stored in the parent system to values appropriate to a new value of a contour variable value sNew that is passed as a parameter. The functional dependence of parameters on the contour variable over a range [0,1] is defined by the subclass implementation.
sNew | new value of path length coordinate, in range [0,1] |
Implemented in Pscf::Fd1d::LinearSweep, Pscf::Fd1d::Sweep, Pscf::Pspc::LinearSweep< D >, Pscf::Pspg::LinearSweep< D >, Pscf::Pspc::Sweep< D >, and Pscf::Pspg::Sweep< D >.
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protectedpure virtual |
Create initial guess for the next state by extrapolation.
This function should set extrapolated values of the variables that are modified by the iterative SCFT solver, i.e., values of fields (coefficients of basis functions or values grid points) and unit cell parameters or domain dimensions for problems involving an adjustable domain. Values should be extrapolated to a new contour variable sNew by constructing a linear combination of corresponding values obtained in previous converged states. After computing the desired extrapolated values, this function must set these values in the parent system.
Extrapolated values of adjustable variables at the new contour variable sNew that is passed as a parameter should be computed for each adjustable variable by constructing a Lagrange polynomial in s that passes through all stored values, and evaluating the resulting polynomial at sNew. This yields an expression for the extrapolated value as a linear combination of stored values with coefficients that depend only the values of sNew and the values of s at previous states. This function should call the setCoefficients function to compute these coefficients.
sNew | new value of path length coordinate. |
Implemented in Pscf::Fd1d::Sweep, Pscf::Pspc::Sweep< D >, and Pscf::Pspg::Sweep< D >.
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protected |
Compute coefficients of previous states for continuation.
This function must be called by the implementation of extrapolate.
sNew | new value of path length coordinate. |
Definition at line 206 of file SweepTmpl.tpp.
References UTIL_CHECK.
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protectedpure virtual |
Call current iterator to solve SCFT problem.
Return 0 for sucessful solution, 1 on failure to converge.
Implemented in Pscf::Fd1d::Sweep, Pscf::Pspc::Sweep< D >, and Pscf::Pspg::Sweep< D >.
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protectedpure virtual |
Reset system to previous solution after iterature failure.
The implementation of this function should reset the system state to correspond to that stored in state(0).
Implemented in Pscf::Fd1d::Sweep, Pscf::Pspc::Sweep< D >, and Pscf::Pspg::Sweep< D >.
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protectedpure virtual |
Update state(0) and output data after successful solution.
This function is called by accept(). The implementation of this function should copy the current system state into state(0), output any desired information about the current solution, and perform any other operations that should be performed immediately after acceptance of a converged solution.
Implemented in Pscf::Fd1d::Sweep, Pscf::Pspc::Sweep< D >, and Pscf::Pspg::Sweep< D >.
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protectedvirtual |
Clean up operation at the end of a sweep.
Empty default implementation.
Reimplemented in Pscf::Fd1d::Sweep, Pscf::Pspc::Sweep< D >, and Pscf::Pspg::Sweep< D >.
Definition at line 241 of file SweepTmpl.tpp.
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protected |
Number of steps.
Definition at line 50 of file SweepTmpl.h.
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protected |
Base name for output files.
Definition at line 53 of file SweepTmpl.h.