Detailed Description

StructureFactor evaluates structure factors in Fourier space.

A structure factor for a wavevector k and mode m defined as an expectation value

$S_{m}(k) = < \rho(k) \rho(-k) / V >$

where, V is system volume, and $\rho(k)$ is a Fourier component

$\rho(k) = \sum_{i} v(m, a)\exp( i k \cdot r_i )$

in which the sum is taken over all particles, $a$ is the atom type of particle $i$ , and $v(m, a)$ is a coefficient for atom type $a$ for mode $m$ . The matrix of mode coefficients is input the user.

This class can evaluate one or modes for multiple wavevectors. The input format thus requires the user to specify one or more mode vectors, and one or more wavevectors. Each wavevector is specified as an IntVector containing the integer Miller indices of a reciprocal lattice vector. These are the coeficients in an expansion of a reciprocal lattice wavevector as a sum of recprocal lattice basis vectors for the periodic unit cell.

In a system with nAtomType = 2, with two monomer types 0 and 1, the parameter file input for calculating the density and composition modes for 5 wavevectors along the x axis in an orthorhombic unit cell might look like this:

StructureFactor{
   interval                      1000
   outputFileName    StructureFactor
   nMode                            1
   modes                     1      1
                             0     -1
   nWave                            5
   waveIntVectors     8      0      0
                      9      0      0 
                     10      0      0 
                     11      0      0 
                     12      0      0 
}

At the end of a simulation, all of the structure factors are output in a file with a suffix *.dat. Each line in this file contains the 3 Miller indices of a wavevector, the absolute magnitude of the wavevector, and a list of structure factor values for the wavevector, one for each mode.

See also: param file format

Definition at line 81 of file ddMd/analyzers/scattering/StructureFactor.h.

#include <StructureFactor.h>

Inheritance diagram for DdMd::StructureFactor:

Public Member Functions
	StructureFactor (Simulation &simulation)
	Constructor. More...

	~StructureFactor ()
	Destructor. More...

virtual void	readParameters (std::istream &in)
	Read parameters from file. More...

virtual void	loadParameters (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	clear ()
	Clear accumulators. More...

void	sample (long iStep)
	Add particles to StructureFactor accumulators. More...

virtual void	output ()
	Output results to predefined output file. More...

Public Member Functions inherited from DdMd::Analyzer
	Analyzer (Simulation &simulation)
	Constructor. More...

virtual	~Analyzer ()
	Destructor. More...

virtual void	setup ()
	Setup before simulation. More...

int	interval () const
	Get interval value. More...

bool	isAtInterval (long counter) const
	Return true iff counter is a multiple of the interval. More...

Public Member Functions inherited from Util::ParamComposite
	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)
	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...

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 >
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 >
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...

Public Member Functions inherited from Util::ParamComponent
virtual	~ParamComponent ()
	Destructor. 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...

Public Member Functions inherited from Util::Serializable
virtual	~Serializable ()
	Destructor. More...

Public Member Functions inherited from Util::MpiFileIo
	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...

Static Public Attributes
static const int	Samples = 100000
	Number of analyzer samples in simulation. More...

Static Public Attributes inherited from DdMd::Analyzer
static long	baseInterval = 1
	The interval for an Analyzer must be a multiple of baseInterval. More...

Protected Member Functions
void	makeWaveVectors ()
	Update wavevectors. More...

Protected Member Functions inherited from DdMd::Analyzer
void	readInterval (std::istream &in)
	Read parameter interval from file. More...

void	loadInterval (Serializable::IArchive &ar)
	Load parameter interval from input archive. More...

void	saveInterval (Serializable::OArchive &ar)
	Save interval parameter to an archive. More...

void	readOutputFileName (std::istream &in)
	Read outputFileName from file. More...

void	loadOutputFileName (Serializable::IArchive &ar)
	Load output file name to an archive. More...

void	saveOutputFileName (Serializable::OArchive &ar)
	Save output file name to an archive. More...

Simulation &	simulation ()
	Get the parent Simulation by reference. More...

const std::string &	outputFileName () const
	Return outputFileName string. More...

std::string	outputFileName (const std::string &suffix) const
	Return outputFileName string with added suffix. More...

Protected Member Functions inherited from Util::ParamComposite
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 &param, bool next=true)
	Set this to the parent of a child component. More...

void	addComponent (ParamComponent &param, 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 >
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...

Protected Member Functions inherited from Util::ParamComponent
	ParamComponent ()
	Constructor. More...

	ParamComponent (const ParamComponent &other)
	Copy constructor. More...

Protected Attributes
std::ofstream	outputFile_
	Output file stream. More...

DMatrix< double >	structureFactors_
	Structure factor accumulators. More...

DMatrix< std::complex< double > >	fourierModes_
	Fourier modes of concentration. More...

DMatrix< std::complex< double > >	totalFourierModes_
	Total fourier modes of concentration. More...

DArray< IntVector >	waveIntVectors_
	Array of Miller index IntVectors for wavevectors. More...

DArray< Vector >	waveVectors_
	Array of floating point wave vectors. More...

DMatrix< double >	modes_
	Array of mode vectors. More...

int	nWave_
	Number of wavevectors. More...

int	nMode_
	Number of mode vectors. More...

int	nSample_
	Number of samples thus far. More...

int	nAtomType_
	Number of atom types, copied from Simulation::nAtomType(). More...

bool	isInitialized_
	Has readParam been called? More...

bool	isFirstStep_
	Is this the first step? More...

Additional Inherited Members
Public Types inherited from Util::Serializable
typedef BinaryFileOArchive	OArchive
	Type of output archive used by save method. More...

typedef BinaryFileIArchive	IArchive
	Type of input archive used by load method. More...

Static Public Member Functions inherited from DdMd::Analyzer
static void	initStatic ()
	Define and initialize baseInterval. More...

Static Public Member Functions inherited from Util::ParamComponent
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...

Constructor & Destructor Documentation

DdMd::StructureFactor::StructureFactor ( Simulation & simulation )

Constructor.

Parameters

simulation reference to parent Simulation object

Definition at line 30 of file ddMd/analyzers/scattering/StructureFactor.cpp.

References Util::ParamComposite::setClassName().

DdMd::StructureFactor::~StructureFactor ( )

Destructor.

Definition at line 36 of file ddMd/analyzers/scattering/StructureFactor.cpp.

Member Function Documentation

void DdMd::StructureFactor::readParameters ( std::istream & in )

virtual

Read parameters from file.

Read parameters from file, and allocate data array.

Parameters

in	input parameter stream

Reimplemented from Util::ParamComposite.

Reimplemented in DdMd::StructureFactorGrid.

Definition at line 40 of file ddMd/analyzers/scattering/StructureFactor.cpp.

References Util::DMatrix< Data >::allocate(), fourierModes_, isInitialized_, modes_, DdMd::Simulation::nAtomType(), nAtomType_, nMode_, nWave_, DdMd::Analyzer::readInterval(), DdMd::Analyzer::readOutputFileName(), DdMd::Analyzer::simulation(), structureFactors_, totalFourierModes_, waveIntVectors_, and waveVectors_.

void DdMd::StructureFactor::loadParameters ( Serializable::IArchive & ar )

virtual

Load internal state from an archive.

Parameters

ar	input/loading archive

Reimplemented from DdMd::Analyzer.

Reimplemented in DdMd::StructureFactorGrid.

Definition at line 73 of file ddMd/analyzers/scattering/StructureFactor.cpp.

References Util::DMatrix< Data >::allocate(), fourierModes_, isInitialized_, DdMd::Analyzer::loadInterval(), DdMd::Analyzer::loadOutputFileName(), modes_, DdMd::Simulation::nAtomType(), nAtomType_, nMode_, nSample_, nWave_, DdMd::Analyzer::simulation(), structureFactors_, totalFourierModes_, waveIntVectors_, and waveVectors_.

void DdMd::StructureFactor::save ( Serializable::OArchive & ar )

virtual

Save internal state to an archive.

Parameters

ar	output/saving archive

Reimplemented from DdMd::Analyzer.

Reimplemented in DdMd::StructureFactorGrid.

Definition at line 108 of file ddMd/analyzers/scattering/StructureFactor.cpp.

References modes_, nMode_, nSample_, nWave_, DdMd::Analyzer::saveInterval(), DdMd::Analyzer::saveOutputFileName(), structureFactors_, and waveIntVectors_.

void DdMd::StructureFactor::clear ( )

virtual

Clear accumulators.

Reimplemented from DdMd::Analyzer.

Reimplemented in DdMd::StructureFactorGrid.

Definition at line 123 of file ddMd/analyzers/scattering/StructureFactor.cpp.

References isInitialized_, nMode_, nSample_, nWave_, DdMd::Analyzer::simulation(), structureFactors_, and UTIL_THROW.

void DdMd::StructureFactor::sample ( long iStep )

virtual

Add particles to StructureFactor accumulators.

Parameters

iStep MD time step counter

Implements DdMd::Analyzer.

Reimplemented in DdMd::StructureFactorGrid.

Definition at line 146 of file ddMd/analyzers/scattering/StructureFactor.cpp.

References DdMd::Simulation::atomStorage(), DdMd::AtomStorage::begin(), DdMd::Simulation::boundary(), DdMd::Domain::communicator(), DdMd::Simulation::domain(), Util::Vector::dot(), DdMd::Simulation::fileMaster(), fourierModes_, Util::Constants::Im, DdMd::Analyzer::isAtInterval(), isFirstStep_, makeWaveVectors(), modes_, nMode_, Util::PArrayIterator< Data >::notEnd(), nSample_, nWave_, Util::FileMaster::openOutputFile(), outputFile_, DdMd::Analyzer::outputFileName(), Util::product(), DdMd::Analyzer::simulation(), structureFactors_, totalFourierModes_, UTIL_THROW, Simp::OrthorhombicBoundary::volume(), waveIntVectors_, and waveVectors_.

Referenced by DdMd::StructureFactorGrid::sample().

void DdMd::StructureFactor::output ( )

virtual

Output results to predefined output file.

Reimplemented from DdMd::Analyzer.

Reimplemented in DdMd::StructureFactorGrid.

Definition at line 270 of file ddMd/analyzers/scattering/StructureFactor.cpp.

References Util::Dimension, DdMd::Simulation::fileMaster(), nMode_, nSample_, nWave_, Util::FileMaster::openOutputFile(), outputFile_, DdMd::Analyzer::outputFileName(), DdMd::Analyzer::simulation(), structureFactors_, waveIntVectors_, waveVectors_, and Util::ParamComposite::writeParam().

void DdMd::StructureFactor::makeWaveVectors ( )

protected

Update wavevectors.

Definition at line 250 of file ddMd/analyzers/scattering/StructureFactor.cpp.

References DdMd::Simulation::boundary(), Util::Dimension, nWave_, Simp::OrthorhombicBoundary::reciprocalBasisVector(), DdMd::Analyzer::simulation(), waveIntVectors_, waveVectors_, and Util::Vector::Zero.

Referenced by sample().

Member Data Documentation

const int DdMd::StructureFactor::Samples = 100000

static

Number of analyzer samples in simulation.

Definition at line 87 of file ddMd/analyzers/scattering/StructureFactor.h.

std::ofstream DdMd::StructureFactor::outputFile_

protected

Output file stream.

Definition at line 144 of file ddMd/analyzers/scattering/StructureFactor.h.

Referenced by DdMd::StructureFactorGrid::output(), output(), and sample().

DMatrix<double> DdMd::StructureFactor::structureFactors_

protected

Structure factor accumulators.

First index is wavevector, second index is mode index.

Definition at line 151 of file ddMd/analyzers/scattering/StructureFactor.h.

Referenced by clear(), DdMd::StructureFactorGrid::loadParameters(), loadParameters(), DdMd::StructureFactorGrid::output(), output(), DdMd::StructureFactorGrid::readParameters(), readParameters(), sample(), DdMd::StructureFactorGrid::save(), and save().

DMatrix< std::complex<double> > DdMd::StructureFactor::fourierModes_

protected

Fourier modes of concentration.

First index is wavevector, second is atom type.

Definition at line 158 of file ddMd/analyzers/scattering/StructureFactor.h.

Referenced by DdMd::StructureFactorGrid::loadParameters(), loadParameters(), DdMd::StructureFactorGrid::readParameters(), readParameters(), and sample().

DMatrix< std::complex<double> > DdMd::StructureFactor::totalFourierModes_

protected

Total fourier modes of concentration.

First index is wavevector, second is atom type.

Definition at line 165 of file ddMd/analyzers/scattering/StructureFactor.h.

Referenced by DdMd::StructureFactorGrid::loadParameters(), loadParameters(), DdMd::StructureFactorGrid::readParameters(), readParameters(), DdMd::StructureFactorGrid::sample(), and sample().

DArray<IntVector> DdMd::StructureFactor::waveIntVectors_

protected

Array of Miller index IntVectors for wavevectors.

Definition at line 170 of file ddMd/analyzers/scattering/StructureFactor.h.

Referenced by DdMd::StructureFactorGrid::loadParameters(), loadParameters(), makeWaveVectors(), DdMd::StructureFactorGrid::output(), output(), DdMd::StructureFactorGrid::readParameters(), readParameters(), DdMd::StructureFactorGrid::sample(), sample(), DdMd::StructureFactorGrid::save(), and save().

DArray<Vector> DdMd::StructureFactor::waveVectors_

protected

Array of floating point wave vectors.

Definition at line 175 of file ddMd/analyzers/scattering/StructureFactor.h.

Referenced by DdMd::StructureFactorGrid::loadParameters(), loadParameters(), makeWaveVectors(), DdMd::StructureFactorGrid::output(), output(), DdMd::StructureFactorGrid::readParameters(), readParameters(), DdMd::StructureFactorGrid::sample(), and sample().

DMatrix<double> DdMd::StructureFactor::modes_

protected

Array of mode vectors.

First index is mode, second is atomType.

Definition at line 182 of file ddMd/analyzers/scattering/StructureFactor.h.

Referenced by DdMd::StructureFactorGrid::loadParameters(), loadParameters(), DdMd::StructureFactorGrid::readParameters(), readParameters(), sample(), DdMd::StructureFactorGrid::save(), and save().

int DdMd::StructureFactor::nWave_

protected

Number of wavevectors.

Definition at line 185 of file ddMd/analyzers/scattering/StructureFactor.h.

Referenced by clear(), DdMd::StructureFactorGrid::loadParameters(), loadParameters(), makeWaveVectors(), output(), DdMd::StructureFactorGrid::readParameters(), readParameters(), sample(), DdMd::StructureFactorGrid::save(), and save().

int DdMd::StructureFactor::nMode_

protected

Number of mode vectors.

Definition at line 188 of file ddMd/analyzers/scattering/StructureFactor.h.

Referenced by clear(), DdMd::StructureFactorGrid::loadParameters(), loadParameters(), DdMd::StructureFactorGrid::output(), output(), DdMd::StructureFactorGrid::readParameters(), readParameters(), DdMd::StructureFactorGrid::sample(), sample(), DdMd::StructureFactorGrid::save(), and save().

int DdMd::StructureFactor::nSample_

protected

Number of samples thus far.

Definition at line 191 of file ddMd/analyzers/scattering/StructureFactor.h.

Referenced by clear(), DdMd::StructureFactorGrid::loadParameters(), loadParameters(), DdMd::StructureFactorGrid::output(), output(), DdMd::StructureFactorGrid::readParameters(), sample(), DdMd::StructureFactorGrid::save(), and save().

int DdMd::StructureFactor::nAtomType_

protected

Number of atom types, copied from Simulation::nAtomType().

Definition at line 194 of file ddMd/analyzers/scattering/StructureFactor.h.

Referenced by DdMd::StructureFactorGrid::loadParameters(), loadParameters(), DdMd::StructureFactorGrid::readParameters(), and readParameters().

bool DdMd::StructureFactor::isInitialized_

protected

Has readParam been called?

Definition at line 197 of file ddMd/analyzers/scattering/StructureFactor.h.

Referenced by clear(), loadParameters(), and readParameters().

bool DdMd::StructureFactor::isFirstStep_

protected

Is this the first step?

Definition at line 200 of file ddMd/analyzers/scattering/StructureFactor.h.

Referenced by DdMd::StructureFactorGrid::sample(), and sample().

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

Detailed Description

Public Member Functions

Static Public Attributes

Protected Member Functions

Protected Attributes

Additional Inherited Members

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation