Description

Base class for computing SANS and SAXS using Debye Method.

ComputeDebyeScattering uses Debye formula for scattering:

$I(s) = \sum_{i} \sum_{j} f_i(s) * f_j(s) * \frac{sin(s*r_{ij})}{s*r_{ij}}$

where

$r_{ij} = \left| \vec{r_i} - \vec{r_j} \right|$

between atoms i and j and

$f_i(s)$

,

$f_j(s)$

are atomic structure factors for atoms i and j.

Public Member Functions
virtual double	getScatteringLength (int i, double q)=0
	retrieves scattering length based on atom index

void	computeDirectPairDistancesHistogram (t_pbc *pbc, Selection sel)
	Compute Pair distances for atoms using Direct Method.

void	computeMonteCarloPairDistancesHistogram (t_pbc *pbc, Selection sel, float coverage, int seed)
	Compute Pair distances for atoms using MonteCarlo Method.

void	computeIntensity ()
	computes the scattering intensity for a given scattering angle q

double	computeIntensityZeroQ ()
	computes the scattering intensity for a given scattering zerro angle

double	getIntensity (size_t qi)

double	getFormFactor (int i, int j, double q)
	computes atomic form factors

void	addQList (std::vector< double > qList)
	Add list of Q values.

void	setBinWidth (double binWidth)
	Set binwidht for histogramm.

void	getMaxDist (matrix box)
	Set max distance for histogram from box size.

void	initPairDistHist ()
	Initialize pair distance histogram.

void	clearHist ()
	Clear histogram.

Protected Attributes
bool	sfDepenOnQ_ = false
	set if structure factor depend on Q value (e.g. for SAXS)

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

Public Member Functions