ObjCryst::PeakList Class Reference

Class to store positions of observed reflections. More...

List of all members.

Classes
struct	hkl
	One observed diffraction line, to be indexed. More...
struct	hkl0
	One set of Miller indices, a possible indexation for a reflection. More...
Public Member Functions
	PeakList (const PeakList &old)
void	operator= (const PeakList &rhs)
void	ImportDhklDSigmaIntensity (std::istream &is, float defaultsigma=.001)
void	ImportDhklIntensity (std::istream &is)
void	ImportDhkl (std::istream &is)
void	Import2ThetaIntensity (std::istream &is, const float wavelength=1.5418)
float	Simulate (float zero, float a, float b, float c, float alpha, float beta, float gamma, bool deg, unsigned int nb=20, unsigned int nbspurious=0, float sigma=0, float percentMissing=0, const bool verbose=false)
	Generate a list of simulated peak positions, from given lattice parameters.
void	ExportDhklDSigmaIntensity (std::ostream &out) const
void	AddPeak (const float d, const float iobs=1.0, const float dobssigma=0.0, const float iobssigma=0.0, const int h=0, const int k=0, const int l=0, const float d2calc=0)
	Add one peak.
void	RemovePeak (unsigned int i)
void	Print (std::ostream &os) const
vector< hkl > &	GetPeakList ()
	Get peak list.
const vector< hkl > &	GetPeakList () const
	Get peak list.
Public Attributes
vector< hkl >	mvHKL
	Predict peak positions Best h,k,l for each observed peak (for least-squares refinement) This is stored by the Score function, optionnally.
list< hkl >	mvPredictedHKL
	Full list of calculated HKL positions for a given solution, up to a given resolution After finding a candidate solution, use score with pPredictedHKL=&mvPredictedHKL.

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Detailed Description

Class to store positions of observed reflections.

Definition at line 114 of file Indexing.h.

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Member Function Documentation

void ObjCryst::PeakList::AddPeak	(	const float	d,
		const float	iobs = 1.0,
		const float	dobssigma = 0.0,
		const float	iobssigma = 0.0,
		const int	h = 0,
		const int	k = 0,
		const int	l = 0,
		const float	d2calc = 0
	)

Add one peak.

Parameters:

d,:

1/d for this peak (Angstroem)

Definition at line 883 of file Indexing.cpp.

float ObjCryst::PeakList::Simulate	(	float	zero,
		float	a,
		float	b,
		float	c,
		float	alpha,
		float	beta,
		float	gamma,
		bool	deg,
		unsigned int	nb = 20,
		unsigned int	nbspurious = 0,
		float	sigma = 0,
		float	percentMissing = 0,
		const bool	verbose = false
	)

Generate a list of simulated peak positions, from given lattice parameters.

Parameters:

	zero,:	the zero, given for d*^2 (in Angstroems^-2)
	a,b,c,alpha,beta,gamma,:	lattice parameters
	deg,:	if true, angles are in degrees instead of radians
	nb,:	the number of peak positions to generate
	nbspurious,:	number of spurious lines to be included in the list
	sigma,:	the maximum relative error for d* - the d* values will be within [d_calc*(1-sigma) ;d_calc*(1+sigma)]
	percentMissing,:	percentage (between 0 and 1) of missing reflections - maximum allowed 0.9
	verbose,:	print some info

Returns:

: the volume of the simulated unit cell

Definition at line 801 of file Indexing.cpp.

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

• Indexing.h
• Indexing.cpp