PSCF v1.3
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Solve a sequence of SCFT problems along a line in parameter space. More...
#include <Sweep.h>
Public Member Functions | |
Sweep () | |
Default Constructor. | |
Sweep (System< D > &system) | |
Constructor, creates assocation with parent system. | |
~Sweep () | |
Destructor. | |
void | setSystem (System< D > &system) |
Set association with parent System. | |
virtual void | readParameters (std::istream &in) |
Read parameters from param file. | |
Public Member Functions inherited from Pscf::SweepTmpl< BasisFieldState< D > > | |
~SweepTmpl () | |
Destructor. | |
virtual void | sweep () |
Iterate to solution. | |
void | addParameterType (std::string name, int nId, ParameterModifier &modifier) |
Declare a specialized parameter type. | |
void | addParameterTypes (GArray< ParameterType > paramTypes) |
Declare an array of specialized sweep parameter types. | |
Public Member Functions inherited from Util::ParamComposite | |
ParamComposite () | |
Constructor. | |
ParamComposite (const ParamComposite &other) | |
Copy constructor. | |
ParamComposite (int capacity) | |
Constructor. | |
virtual | ~ParamComposite () |
Virtual destructor. | |
void | resetParam () |
Resets ParamComposite to its empty state. | |
virtual void | readParam (std::istream &in) |
Read the parameter file block. | |
virtual void | readParamOptional (std::istream &in) |
Read optional parameter file block. | |
virtual void | writeParam (std::ostream &out) const |
Write all parameters to an output stream. | |
virtual void | load (Serializable::IArchive &ar) |
Load all parameters from an input archive. | |
virtual void | loadOptional (Serializable::IArchive &ar) |
Load an optional ParamComposite. | |
virtual void | loadParameters (Serializable::IArchive &ar) |
Load state from archive, without adding Begin and End lines. | |
virtual void | save (Serializable::OArchive &ar) |
Saves all parameters to an archive. | |
void | saveOptional (Serializable::OArchive &ar) |
Saves isActive flag, and then calls save() iff isActive is true. | |
void | readParamComposite (std::istream &in, ParamComposite &child, bool next=true) |
Add and read a required child ParamComposite. | |
void | readParamCompositeOptional (std::istream &in, ParamComposite &child, bool next=true) |
Add and attempt to read an optional child ParamComposite. | |
template<typename Type> | |
ScalarParam< Type > & | read (std::istream &in, const char *label, Type &value) |
Add and read a new required ScalarParam < Type > object. | |
template<typename Type> | |
ScalarParam< Type > & | readOptional (std::istream &in, const char *label, Type &value) |
Add and read a new optional ScalarParam < Type > object. | |
template<typename Type> | |
CArrayParam< Type > & | readCArray (std::istream &in, const char *label, Type *value, int n) |
Add and read a required C array parameter. | |
template<typename Type> | |
CArrayParam< Type > & | readOptionalCArray (std::istream &in, const char *label, Type *value, int n) |
Add and read an optional C array parameter. | |
template<typename Type> | |
DArrayParam< Type > & | readDArray (std::istream &in, const char *label, DArray< Type > &array, int n) |
Add and read a required DArray < Type > parameter. | |
template<typename Type> | |
DArrayParam< Type > & | readOptionalDArray (std::istream &in, const char *label, DArray< Type > &array, int n) |
Add and read an optional DArray < Type > parameter. | |
template<typename Type, int N> | |
FArrayParam< Type, N > & | readFArray (std::istream &in, const char *label, FArray< Type, N > &array) |
Add and read a required FArray < Type, N > array parameter. | |
template<typename Type, int N> | |
FArrayParam< Type, N > & | readOptionalFArray (std::istream &in, const char *label, FArray< Type, N > &array) |
Add and read an optional FArray < Type, N > array parameter. | |
template<typename Type, int N> | |
FSArrayParam< Type, N > & | readFSArray (std::istream &in, const char *label, FSArray< Type, N > &array, int size) |
Add and read a required FSArray < Type, N > array parameter. | |
template<typename Type, int N> | |
FSArrayParam< Type, N > & | readOptionalFSArray (std::istream &in, const char *label, FSArray< Type, N > &array, int size) |
Add and read an optional FSArray < Type, N > array parameter. | |
template<typename Type> | |
CArray2DParam< Type > & | readCArray2D (std::istream &in, const char *label, Type *value, int m, int n, int np) |
Add and read a required CArray2DParam < Type > 2D C-array. | |
template<typename Type> | |
CArray2DParam< Type > & | readOptionalCArray2D (std::istream &in, const char *label, Type *value, int m, int n, int np) |
Add and read an optional CArray2DParam < Type > 2D C-array parameter. | |
template<typename Type> | |
DMatrixParam< Type > & | readDMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int m, int n) |
Add and read a required DMatrix < Type > matrix parameter. | |
template<typename Type> | |
DMatrixParam< Type > & | readOptionalDMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int m, int n) |
Add and read an optional DMatrix < Type > matrix parameter. | |
template<typename Type> | |
DSymmMatrixParam< Type > & | readDSymmMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int n) |
Add and read a required symmetrix DMatrix. | |
template<typename Type> | |
DSymmMatrixParam< Type > & | readOptionalDSymmMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int n) |
Add and read an optional DMatrix matrix parameter. | |
Begin & | readBegin (std::istream &in, const char *label, bool isRequired=true) |
Add and read a class label and opening bracket. | |
End & | readEnd (std::istream &in) |
Add and read the closing bracket. | |
Blank & | readBlank (std::istream &in) |
Add and read a new Blank object, representing a blank line. | |
void | loadParamComposite (Serializable::IArchive &ar, ParamComposite &child, bool next=true) |
Add and load a required child ParamComposite. | |
void | loadParamCompositeOptional (Serializable::IArchive &ar, ParamComposite &child, bool next=true) |
Add and load an optional child ParamComposite if isActive. | |
template<typename Type> | |
ScalarParam< Type > & | loadParameter (Serializable::IArchive &ar, const char *label, Type &value, bool isRequired) |
Add and load a new ScalarParam < Type > object. | |
template<typename Type> | |
ScalarParam< Type > & | loadParameter (Serializable::IArchive &ar, const char *label, Type &value) |
Add and load new required ScalarParam < Type > object. | |
template<typename Type> | |
CArrayParam< Type > & | loadCArray (Serializable::IArchive &ar, const char *label, Type *value, int n, bool isRequired) |
Add a C array parameter and load its elements. | |
template<typename Type> | |
CArrayParam< Type > & | loadCArray (Serializable::IArchive &ar, const char *label, Type *value, int n) |
Add and load a required CArrayParam< Type > array parameter. | |
template<typename Type> | |
DArrayParam< Type > & | loadDArray (Serializable::IArchive &ar, const char *label, DArray< Type > &array, int n, bool isRequired) |
Add an load a DArray < Type > array parameter. | |
template<typename Type> | |
DArrayParam< Type > & | loadDArray (Serializable::IArchive &ar, const char *label, DArray< Type > &array, int n) |
Add and load a required DArray< Type > array parameter. | |
template<typename Type, int N> | |
FArrayParam< Type, N > & | loadFArray (Serializable::IArchive &ar, const char *label, FArray< Type, N > &array, bool isRequired) |
Add and load an FArray < Type, N > fixed-size array parameter. | |
template<typename Type, int N> | |
FArrayParam< Type, N > & | loadFArray (Serializable::IArchive &ar, const char *label, FArray< Type, N > &array) |
Add and load a required FArray < Type > array parameter. | |
template<typename Type, int N> | |
FSArrayParam< Type, N > & | loadFSArray (Serializable::IArchive &ar, const char *label, FSArray< Type, N > &array, int size, bool isRequired) |
Add and load an FSArray < Type, N > array parameter. | |
template<typename Type, int N> | |
FSArrayParam< Type, N > & | loadFSArray (Serializable::IArchive &ar, const char *label, FSArray< Type, N > &array, int size) |
Add and load a required FSArray < Type > array parameter. | |
template<typename Type> | |
CArray2DParam< Type > & | loadCArray2D (Serializable::IArchive &ar, const char *label, Type *value, int m, int n, int np, bool isRequired) |
Add and load a CArray2DParam < Type > C 2D array parameter. | |
template<typename Type> | |
CArray2DParam< Type > & | loadCArray2D (Serializable::IArchive &ar, const char *label, Type *value, int m, int n, int np) |
Add and load a required < Type > matrix parameter. | |
template<typename Type> | |
DMatrixParam< Type > & | loadDMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int m, int n, bool isRequired) |
Add and load a DMatrixParam < Type > matrix parameter. | |
template<typename Type> | |
DMatrixParam< Type > & | loadDMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int m, int n) |
Add and load a required DMatrixParam < Type > matrix parameter. | |
template<typename Type> | |
DSymmMatrixParam< Type > & | loadDSymmMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int n, bool isRequired) |
Add and load a symmetric DSymmMatrixParam < Type > matrix parameter. | |
template<typename Type> | |
DSymmMatrixParam< Type > & | loadDSymmMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int n) |
Add and load a required DSymmMatrixParam < Type > matrix parameter. | |
void | addParamComposite (ParamComposite &child, bool next=true) |
Add a child ParamComposite object to the format array. | |
Begin & | addBegin (const char *label) |
Add a Begin object representing a class name and bracket. | |
End & | addEnd () |
Add a closing bracket. | |
Blank & | addBlank () |
Create and add a new Blank object, representing a blank line. | |
std::string | className () const |
Get class name string. | |
bool | isRequired () const |
Is this ParamComposite required in the input file? | |
bool | isActive () const |
Is this parameter active? | |
Public Member Functions inherited from Util::ParamComponent | |
virtual | ~ParamComponent () |
Destructor. | |
void | setIndent (const ParamComponent &parent, bool next=true) |
Set indent level. | |
std::string | indent () const |
Return indent string for this object (string of spaces). | |
template<class Archive> | |
void | serialize (Archive &ar, const unsigned int version) |
Serialize this ParamComponent as a string. | |
Public Member Functions inherited from Util::Serializable | |
virtual | ~Serializable () |
Destructor. | |
Public Member Functions inherited from Util::MpiFileIo | |
MpiFileIo () | |
Constructor. | |
MpiFileIo (const MpiFileIo &other) | |
Copy constructor. | |
bool | isIoProcessor () const |
Can this processor do file I/O ? |
Protected Member Functions | |
virtual void | checkAllocation (BasisFieldState< D > &state) |
Check allocation of fields in one state, allocate if necessary. | |
virtual void | setup () |
Setup operation at the beginning of a sweep. | |
virtual void | setParameters (double sNew)=0 |
Set system parameters to new values. | |
virtual void | extrapolate (double sNew) |
Create a guess for adjustable variables by continuation. | |
virtual int | solve (bool isContinuation) |
Call current iterator to solve SCFT problem. | |
virtual void | reset () |
Reset system to previous solution after iterature failure. | |
virtual void | getSolution () |
Update state(0) and output data after successful convergence. | |
virtual void | cleanup () |
Cleanup operation at the beginning of a sweep. | |
bool | hasSystem () |
Does an association with the parent System exist? | |
System< D > & | system () |
Return the parent system by reference. | |
template<typename Type> | |
ScalarParam< Type > & | readOptional (std::istream &in, const char *label, Type &value) |
Add and read a new optional ScalarParam < Type > object. | |
Protected Member Functions inherited from Pscf::SweepTmpl< BasisFieldState< D > > | |
SweepTmpl (int historyCapacity) | |
Constructor (protected). | |
BasisFieldState< D > & | state (int i) |
Get reference to a stored state, with i=0 being most recent. | |
double | s (int i) const |
Get the value of s for a stored solution, with i = 0 most recent. | |
double | c (int i) const |
Get a coefficient of a previous state in a continuation. | |
int | historySize () const |
Get the current number of stored previous states. | |
int | historyCapacity () const |
Get the maximum number of stored previous states. | |
int | nAccept () const |
Get the number of converged solutions accepted thus far. | |
void | initialize () |
Initialize variables that track history of solutions. | |
virtual void | checkAllocation (BasisFieldState< D > &state)=0 |
Check allocation of one state, allocate if necessary. | |
void | setCoefficients (double sNew) |
Compute coefficients of previous states for continuation. | |
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 | |
bool | writeCRGrid_ |
Should concentration fields be written to file in r-grid format? | |
bool | writeCBasis_ |
Should concentration fields be written to file in basis format? | |
bool | writeWRGrid_ |
Should converged w fields be written to file in r-grid format? | |
Protected Attributes inherited from Pscf::SweepTmpl< BasisFieldState< D > > | |
int | ns_ |
Number of steps. | |
std::string | baseFileName_ |
Base name for output files. | |
GArray< ParameterType > | parameterTypes_ |
Array of specialized parameter types. |
Additional Inherited Members | |
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. |
Solve a sequence of SCFT problems along a line in parameter space.
See also: Manual page
Definition at line 27 of file rpc/scft/sweep/Sweep.h.
Pscf::Rpc::Sweep< D >::Sweep | ( | ) |
Default Constructor.
Definition at line 31 of file rpc/scft/sweep/Sweep.tpp.
References Pscf::SweepTmpl< BasisFieldState< D > >::SweepTmpl(), writeCBasis_, writeCRGrid_, and writeWRGrid_.
Referenced by Pscf::Rpc::LinearSweep< D >::LinearSweep().
Pscf::Rpc::Sweep< D >::Sweep | ( | System< D > & | system | ) |
Constructor, creates assocation with parent system.
system | reference to parent system |
Definition at line 43 of file rpc/scft/sweep/Sweep.tpp.
References Pscf::SweepTmpl< BasisFieldState< D > >::addParameterTypes(), Pscf::SweepTmpl< BasisFieldState< D > >::SweepTmpl(), system(), writeCBasis_, writeCRGrid_, and writeWRGrid_.
Pscf::Rpc::Sweep< D >::~Sweep | ( | ) |
Destructor.
Definition at line 60 of file rpc/scft/sweep/Sweep.tpp.
void Pscf::Rpc::Sweep< D >::setSystem | ( | System< D > & | system | ) |
Set association with parent System.
Call for objects created with default constructor.
system | reference to parent system |
Definition at line 67 of file rpc/scft/sweep/Sweep.tpp.
References system().
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virtual |
Read parameters from param file.
in | parameter file input stream |
Reimplemented from Pscf::SweepTmpl< BasisFieldState< D > >.
Reimplemented in Pscf::Rpc::LinearSweep< D >.
Definition at line 74 of file rpc/scft/sweep/Sweep.tpp.
References readOptional(), readParameters(), Pscf::SweepTmpl< BasisFieldState< D > >::SweepTmpl(), writeCBasis_, writeCRGrid_, and writeWRGrid_.
Referenced by Pscf::Rpc::LinearSweep< D >::readParameters(), and readParameters().
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protectedvirtual |
Check allocation of fields in one state, allocate if necessary.
state | object that represents a stored state of the system. |
Definition at line 89 of file rpc/scft/sweep/Sweep.tpp.
References hasSystem(), Pscf::SweepTmpl< BasisFieldState< D > >::state(), system(), and UTIL_CHECK.
Referenced by setup().
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protectedvirtual |
Setup operation at the beginning of a sweep.
Implements Pscf::SweepTmpl< BasisFieldState< D > >.
Reimplemented in Pscf::Rpc::LinearSweep< D >.
Definition at line 101 of file rpc/scft/sweep/Sweep.tpp.
References Pscf::SweepTmpl< BasisFieldState< D > >::baseFileName_, checkAllocation(), Pscf::SweepTmpl< BasisFieldState< D > >::initialize(), and system().
Referenced by Pscf::Rpc::LinearSweep< D >::setup().
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protectedpure virtual |
Set system parameters to new values.
sNew | contour variable value for new trial solution. |
Implements Pscf::SweepTmpl< BasisFieldState< D > >.
Implemented in Pscf::Rpc::LinearSweep< D >.
Definition at line 120 of file rpc/scft/sweep/Sweep.tpp.
References Pscf::SweepTmpl< BasisFieldState< D > >::s(), and UTIL_THROW.
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protectedvirtual |
Create a guess for adjustable variables by continuation.
The "adjustable variables" in a standard SCFT problem are omega fields and adjustable unit cell parameters, i.e., variables that are adjusted by the iterator.
sNew | contour variable value for new trial solution. |
Implements Pscf::SweepTmpl< BasisFieldState< D > >.
Definition at line 130 of file rpc/scft/sweep/Sweep.tpp.
References Pscf::SweepTmpl< BasisFieldState< D > >::c(), Pscf::SweepTmpl< BasisFieldState< D > >::historyCapacity(), Pscf::SweepTmpl< BasisFieldState< D > >::historySize(), Pscf::SweepTmpl< BasisFieldState< D > >::setCoefficients(), Util::FSArray< Data, Capacity >::size(), Pscf::SweepTmpl< BasisFieldState< D > >::state(), system(), and UTIL_CHECK.
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protectedvirtual |
Call current iterator to solve SCFT problem.
isContinuation | If true, use information from previous states |
Implements Pscf::SweepTmpl< BasisFieldState< D > >.
Definition at line 231 of file rpc/scft/sweep/Sweep.tpp.
References system().
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protectedvirtual |
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).
Implements Pscf::SweepTmpl< BasisFieldState< D > >.
Definition at line 241 of file rpc/scft/sweep/Sweep.tpp.
References Pscf::SweepTmpl< BasisFieldState< D > >::state(), and system().
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protectedvirtual |
Update state(0) and output data after successful convergence.
The implementation of this function should copy the current system state into state(0) and output any desired information about the current converged solution.
Implements Pscf::SweepTmpl< BasisFieldState< D > >.
Definition at line 255 of file rpc/scft/sweep/Sweep.tpp.
References Pscf::SweepTmpl< BasisFieldState< D > >::state(), and system().
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protectedvirtual |
Cleanup operation at the beginning of a sweep.
Reimplemented from Pscf::SweepTmpl< BasisFieldState< D > >.
Definition at line 347 of file rpc/scft/sweep/Sweep.tpp.
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inlineprotected |
Does an association with the parent System exist?
Definition at line 143 of file rpc/scft/sweep/Sweep.h.
Referenced by checkAllocation(), and Pscf::Rpc::LinearSweep< D >::setup().
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inlineprotected |
Return the parent system by reference.
Definition at line 149 of file rpc/scft/sweep/Sweep.h.
References UTIL_CHECK.
Referenced by checkAllocation(), extrapolate(), getSolution(), Pscf::Rpc::LinearSweep< D >::LinearSweep(), reset(), setSystem(), Pscf::Rpc::LinearSweep< D >::setup(), setup(), solve(), and Sweep().
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inlineprotected |
Add and read a new optional ScalarParam < Type > object.
This is equivalent to ScalarParam<Type>(in, label, value, false).
in | input stream for reading |
label | Label string |
value | reference to new ScalarParam< Type > |
Definition at line 319 of file ParamComposite.h.
Referenced by readParameters().
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protected |
Should concentration fields be written to file in r-grid format?
Definition at line 162 of file rpc/scft/sweep/Sweep.h.
Referenced by readParameters(), Sweep(), and Sweep().
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protected |
Should concentration fields be written to file in basis format?
Definition at line 167 of file rpc/scft/sweep/Sweep.h.
Referenced by readParameters(), Sweep(), and Sweep().
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protected |
Should converged w fields be written to file in r-grid format?
Definition at line 172 of file rpc/scft/sweep/Sweep.h.
Referenced by readParameters(), Sweep(), and Sweep().