PSCF v1.2
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ForceBiasMove attempts a Brownian dynamics move. More...
#include <ForceBiasMove.h>
Public Member Functions | |
ForceBiasMove (McSimulator< D > &simulator) | |
Constructor. | |
~ForceBiasMove () | |
Destructor. | |
void | readParameters (std::istream &in) |
Read required parameters from file. | |
void | output () |
Output statistics for this move (at the end of simulation) | |
void | setup () |
Setup before the beginning of each simulation run. | |
bool | move () |
Attempt and accept or reject force bias Monte-Carlo move. | |
void | outputTimers (std::ostream &out) |
Return real move times contributions. | |
bool | needsDc () |
Decide whether dc fields need to be saved for move. | |
template<typename Type > | |
ScalarParam< Type > & | read (std::istream &in, const char *label, Type &value) |
Add and read a new required ScalarParam < Type > object. | |
void | setClassName (const char *className) |
Set class name string. | |
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McMove (McSimulator< D > &simulator) | |
Constructor. | |
virtual | ~McMove () |
Destructor. | |
void | setProbability (double probability) |
Set the probability for this McMove. | |
virtual bool | needsCc () |
Decide whether cc fields need to be saved for move The default implementation is false. | |
virtual void | clearTimers () |
Clear timers. | |
double | probability () const |
Return probability for this McMove. | |
long | nAttempt () const |
Return number of moves that have been attempted. | |
long | nAccept () const |
Return number of moves that have been accepted. | |
long | nFail () const |
Return number of moves that fail to converge. | |
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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? | |
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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. | |
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virtual | ~Serializable () |
Destructor. | |
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MpiFileIo () | |
Constructor. | |
MpiFileIo (const MpiFileIo &other) | |
Copy constructor. | |
bool | isIoProcessor () const |
Can this processor do file I/O ? | |
void | setIoCommunicator (MPI::Intracomm &communicator) |
Set the communicator. | |
void | clearCommunicator () |
Clear (nullify) the communicator. | |
bool | hasIoCommunicator () const |
Does this object have an associated MPI communicator? | |
MPI::Intracomm & | ioCommunicator () const |
Get the MPI communicator by reference. | |
Additional Inherited Members | |
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typedef BinaryFileOArchive | OArchive |
Type of output archive used by save method. | |
typedef BinaryFileIArchive | IArchive |
Type of input archive used by load method. | |
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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. | |
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void | incrementNAttempt () |
Increment the number of attempted moves. | |
void | incrementNAccept () |
Increment the number of accepted moves. | |
void | incrementNFail () |
Increment the number of failed moves. | |
System< D > & | system () |
Get parent System object. | |
McSimulator< D > & | simulator () |
Get parent McSimulator object. | |
Random & | random () |
Get Random number generator of parent System. | |
void | readProbability (std::istream &in) |
Read the probability from file. | |
virtual void | attemptMove () |
Attempt unconstrained move. | |
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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. | |
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ParamComponent () | |
Constructor. | |
ParamComponent (const ParamComponent &other) | |
Copy constructor. | |
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Timer | attemptMoveTimer_ |
Timers for McMove. | |
ForceBiasMove attempts a Brownian dynamics move.
This class implements a Monte Carlo move in which the unconstrained attempted move is created by an explicit Euler Brownian dynamics step.
Because the probability of attempting a move is not equal to that of generating the reverse move, the acceptance criterion used in the move() function must take into account the ratio of generation probabilities.
Definition at line 38 of file rpc/fts/montecarlo/ForceBiasMove.h.
Pscf::Rpc::ForceBiasMove< D >::ForceBiasMove | ( | McSimulator< D > & | simulator | ) |
Constructor.
simulator | parent McSimulator |
Definition at line 29 of file rpc/fts/montecarlo/ForceBiasMove.tpp.
References Pscf::Rpc::ForceBiasMove< D >::setClassName().
Pscf::Rpc::ForceBiasMove< D >::~ForceBiasMove | ( | ) |
Destructor.
Empty default implementation.
Definition at line 40 of file rpc/fts/montecarlo/ForceBiasMove.tpp.
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virtual |
Read required parameters from file.
in | input stream |
Reimplemented from Pscf::Rpc::McMove< D >.
Definition at line 47 of file rpc/fts/montecarlo/ForceBiasMove.tpp.
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virtual |
Output statistics for this move (at the end of simulation)
Reimplemented from Pscf::Rpc::McMove< D >.
Definition at line 231 of file rpc/fts/montecarlo/ForceBiasMove.tpp.
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virtual |
Setup before the beginning of each simulation run.
Reimplemented from Pscf::Rpc::McMove< D >.
Definition at line 72 of file rpc/fts/montecarlo/ForceBiasMove.tpp.
References Pscf::Rpc::McMove< D >::setup(), and UTIL_CHECK.
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virtual |
Attempt and accept or reject force bias Monte-Carlo move.
Reimplemented from Pscf::Rpc::McMove< D >.
Definition at line 95 of file rpc/fts/montecarlo/ForceBiasMove.tpp.
References UTIL_CHECK.
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virtual |
Return real move times contributions.
Reimplemented from Pscf::Rpc::McMove< D >.
Definition at line 235 of file rpc/fts/montecarlo/ForceBiasMove.tpp.
References Pscf::Rpc::McMove< D >::outputTimers().
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inlinevirtual |
Decide whether dc fields need to be saved for move.
Reimplemented from Pscf::Rpc::McMove< D >.
Definition at line 136 of file rpc/fts/montecarlo/ForceBiasMove.h.
ScalarParam< Type > & Util::ParamComposite::read | ( | std::istream & | in, |
const char * | label, | ||
Type & | value ) |
Add and read a new required ScalarParam < Type > object.
This is equivalent to ScalarParam<Type>(in, label, value, true).
in | input stream for reading |
label | Label string |
value | reference to new ScalarParam< Type > |
Definition at line 305 of file ParamComposite.h.
Referenced by pscfpp.command.Script::__init__(), pscfpp.field.Field::__init__(), pscfpp.output.Thermo::__init__(), pscfpp.param.Array::__init__(), pscfpp.param.Composite::__init__(), and pscfpp.param.Matrix::__init__().
void Util::ParamComposite::setClassName | ( | const char * | className | ) |
Set class name string.
Should be set in subclass constructor.
Definition at line 900 of file ParamComposite.cpp.
Referenced by Pscf::Rpc::ForceBiasMove< D >::ForceBiasMove().