Pscf::Rp::BinaryStructureFactor< D, T > Class Template Reference

Spherically averaged structure factor for a two-monomer system. More...

#include <BinaryStructureFactor.h>

Inheritance diagram for Pscf::Rp::BinaryStructureFactor< D, T >:

Public Member Functions
	BinaryStructureFactor (typename T::Simulator &simulator, typename T::System &system)
	Constructor.
void	readParameters (std::istream &in) override
	Read parameters from file.
void	output () override
	Output results to predefined output file.

Protected Member Functions
void	allocate ()
	Allocate member arrays with dimensions that depend only on mesh.
void	findWaveBunches (Array< double > const &kSq, Array< bool > const &implicit)
	Allocate and initialize data structures involving wave bunches.
void	computeW ()
	Compute member variables wm_ and wk_.
void	computeS (Array< typename T::Complex > const &wk)
	Complete calculation of current structure factors.

Protected Attributes
T::RFieldDft	wk_
	Discrete Fourier transform (DFT) of wm_ .

Detailed Description

template<int D, class T>
class Pscf::Rp::BinaryStructureFactor< D, T >

Spherically averaged structure factor for a two-monomer system.

This class evaluates the structures factors for all wavevectors within the Fourier space grid, while grouping averages for wavevectors of equal norm. Sets of wavevectors of equal norm are referred to here as "bunches".

A structure factor for a wavevector k for a system with two types monomer is given by an expectation value

\[ S(k) = 1/(v \chi )^2 <W_(k)W_(-k)>/V - 1/(2 \chi v) \]

where, V is system volume, v is monomer volume, and \(W_(k)\) is a Fourier transform of the fluctuating exchange field \( W_{-} = (w_{A} - w_{B})/2 \). This analyzer outputs the average value of this quantity for each bunch (or wavenumber value), averaged over waves in a "bunch".

See also

Manual Page

Definition at line 50 of file fts/analyzer/BinaryStructureFactor.h.

Constructor & Destructor Documentation

BinaryStructureFactor()

template<int D, class T>

Pscf::Rp::BinaryStructureFactor< D, T >::BinaryStructureFactor	(	typename T::Simulator &	simulator,
		typename T::System &	system )

Constructor.

Parameters

simulator	parent simulator object
system	parent system object

Definition at line 31 of file BinaryStructureFactor.tpp.

References Util::ParamComposite::setClassName().

Member Function Documentation

readParameters()

template<int D, class T>

void Pscf::Rp::BinaryStructureFactor< D, T >::readParameters ( std::istream & in )

override

Read parameters from file.

For parameter file format see Manual Page

Parameters

in	input parameter stream

Definition at line 49 of file BinaryStructureFactor.tpp.

References Util::ParamComposite::readOptional(), and UTIL_CHECK.

output()

template<int D, class T>

void Pscf::Rp::BinaryStructureFactor< D, T >::output ( )

override

Output results to predefined output file.

For output files and file format, see Manual Page

Definition at line 294 of file BinaryStructureFactor.tpp.

References Pscf::MeshIterator< D >::atEnd(), Pscf::MeshIterator< D >::begin(), Pscf::MeshIterator< D >::position(), and Pscf::MeshIterator< D >::rank().

allocate()

template<int D, class T>

void Pscf::Rp::BinaryStructureFactor< D, T >::allocate ( )

protected

Allocate member arrays with dimensions that depend only on mesh.

Definition at line 65 of file BinaryStructureFactor.tpp.

References Pscf::Mesh< D >::dimensions(), and UTIL_CHECK.

findWaveBunches()

template<int D, class T>

void Pscf::Rp::BinaryStructureFactor< D, T >::findWaveBunches ( Array< double > const & kSq, Array< bool > const & implicit )

protected

Allocate and initialize data structures involving wave bunches.

Parameters

kSq	values of square wavenumbers
implicit	bools indicating existence of implicit inverse

Definition at line 101 of file BinaryStructureFactor.tpp.

computeW()

template<int D, class T>

void Pscf::Rp::BinaryStructureFactor< D, T >::computeW ( )

protected

Compute member variables wm_ and wk_.

Definition at line 222 of file BinaryStructureFactor.tpp.

References Pscf::VecOp::mulEqS(), Pscf::VecOp::subVV(), UTIL_CHECK, and wk_.

computeS()

template<int D, class T>

void Pscf::Rp::BinaryStructureFactor< D, T >::computeS ( Array< typename T::Complex > const & wk )

protected

Complete calculation of current structure factors.

Definition at line 243 of file BinaryStructureFactor.tpp.

References Pscf::absSq(), Util::Array< Data >::capacity(), and UTIL_CHECK.

Member Data Documentation

wk_

template<int D, class T>

T::RFieldDft Pscf::Rp::BinaryStructureFactor< D, T >::wk_

protected

Discrete Fourier transform (DFT) of wm_ .

Definition at line 113 of file fts/analyzer/BinaryStructureFactor.h.

Referenced by computeW().

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

• fts/analyzer/BinaryStructureFactor.h
• BinaryStructureFactor.tpp