PSCF v1.2

BdStep is an abstract base class for Brownian dynamics steps. More...

#include <BdStep.h>

Inheritance diagram for Pscf::Rpg::BdStep< D >:
Util::ParamComposite Util::ParamComponent Util::Serializable Util::MpiFileIo Pscf::Rpg::ExplicitBdStep< D > Pscf::Rpg::LMBdStep< D > Pscf::Rpg::PredCorrBdStep< D >

Public Member Functions

 BdStep (BdSimulator< D > &simulator)
 Constructor.
 
virtual ~BdStep ()
 Destructor.
 
virtual void readParameters (std::istream &in)
 Read required parameters from file.
 
virtual void setup ()
 Setup before the beginning of each simulation run.
 
virtual bool step ()=0
 Take a single Brownian dynamics step.
 
virtual bool needsCc ()
 Decide whether cc fields need to be saved for move.
 
virtual bool needsDc ()
 Decide whether dc fields need to be saved for move.
 
virtual void outputTimers (std::ostream &out)
 Log output timing results.
 
virtual void clearTimers ()
 Clear timers.
 
virtual void output ()
 Output statistics for this move (at the end of simulation)
 
- 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.
 
BeginreadBegin (std::istream &in, const char *label, bool isRequired=true)
 Add and read a class label and opening bracket.
 
EndreadEnd (std::istream &in)
 Add and read the closing bracket.
 
BlankreadBlank (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.
 
BeginaddBegin (const char *label)
 Add a Begin object representing a class name and bracket.
 
EndaddEnd ()
 Add a closing bracket.
 
BlankaddBlank ()
 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 ?
 
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.
 

Protected Member Functions

System< D > & system ()
 Get parent System object.
 
BdSimulator< D > & simulator ()
 Get parent BdSimulator object.
 
CudaRandomcudaRandom ()
 Get Random number generator of parent System.
 
- Protected Member Functions inherited from Util::ParamComposite
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 &param, bool next=true)
 Set this to the parent of a child component.
 
void addComponent (ParamComponent &param, 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.
 

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.
 

Detailed Description

template<int D>
class Pscf::Rpg::BdStep< D >

BdStep is an abstract base class for Brownian dynamics steps.

The virtual step() method must generate a single step.

Definition at line 32 of file rpg/fts/brownian/BdStep.h.

Constructor & Destructor Documentation

◆ BdStep()

template<int D>
Pscf::Rpg::BdStep< D >::BdStep ( BdSimulator< D > & simulator)

Constructor.

Parameters
simulatorparent BdSimulator<D> object

Definition at line 25 of file rpg/fts/brownian/BdStep.tpp.

◆ ~BdStep()

template<int D>
Pscf::Rpg::BdStep< D >::~BdStep ( )
virtual

Destructor.

Empty default implementation.

Definition at line 35 of file rpg/fts/brownian/BdStep.tpp.

Member Function Documentation

◆ readParameters()

template<int D>
void Pscf::Rpg::BdStep< D >::readParameters ( std::istream & in)
virtual

Read required parameters from file.

Empty default implementation.

Reimplemented from Util::ParamComposite.

Reimplemented in Pscf::Rpg::ExplicitBdStep< D >, Pscf::Rpg::LMBdStep< D >, and Pscf::Rpg::PredCorrBdStep< D >.

Definition at line 42 of file rpg/fts/brownian/BdStep.tpp.

◆ setup()

template<int D>
void Pscf::Rpg::BdStep< D >::setup ( )
virtual

Setup before the beginning of each simulation run.

Reimplemented in Pscf::Rpg::ExplicitBdStep< D >, Pscf::Rpg::LMBdStep< D >, and Pscf::Rpg::PredCorrBdStep< D >.

Definition at line 49 of file rpg/fts/brownian/BdStep.tpp.

◆ step()

template<int D>
virtual bool Pscf::Rpg::BdStep< D >::step ( )
pure virtual

Take a single Brownian dynamics step.

Returns
true if converged, false if failed to converge.

Implemented in Pscf::Rpg::ExplicitBdStep< D >, Pscf::Rpg::LMBdStep< D >, and Pscf::Rpg::PredCorrBdStep< D >.

◆ needsCc()

template<int D>
virtual bool Pscf::Rpg::BdStep< D >::needsCc ( )
inlinevirtual

Decide whether cc fields need to be saved for move.

The default implementation is false.

Definition at line 74 of file rpg/fts/brownian/BdStep.h.

◆ needsDc()

template<int D>
virtual bool Pscf::Rpg::BdStep< D >::needsDc ( )
inlinevirtual

Decide whether dc fields need to be saved for move.

The default implementation is false.

Definition at line 81 of file rpg/fts/brownian/BdStep.h.

◆ outputTimers()

template<int D>
void Pscf::Rpg::BdStep< D >::outputTimers ( std::ostream & out)
virtual

Log output timing results.

Definition at line 57 of file rpg/fts/brownian/BdStep.tpp.

◆ clearTimers()

template<int D>
void Pscf::Rpg::BdStep< D >::clearTimers ( )
virtual

Clear timers.

Definition at line 61 of file rpg/fts/brownian/BdStep.tpp.

◆ output()

template<int D>
void Pscf::Rpg::BdStep< D >::output ( )
virtual

Output statistics for this move (at the end of simulation)

Definition at line 53 of file rpg/fts/brownian/BdStep.tpp.

◆ system()

template<int D>
System< D > & Pscf::Rpg::BdStep< D >::system ( )
inlineprotected

Get parent System object.

Definition at line 137 of file rpg/fts/brownian/BdStep.h.

◆ simulator()

template<int D>
BdSimulator< D > & Pscf::Rpg::BdStep< D >::simulator ( )
inlineprotected

Get parent BdSimulator object.

Definition at line 144 of file rpg/fts/brownian/BdStep.h.

◆ cudaRandom()

template<int D>
CudaRandom & Pscf::Rpg::BdStep< D >::cudaRandom ( )
inlineprotected

Get Random number generator of parent System.

Definition at line 151 of file rpg/fts/brownian/BdStep.h.


The documentation for this class was generated from the following files: