ObjCryst::PeakList Class Reference

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

List of all members.

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)
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.
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...

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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 878 of file Indexing.cpp.

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Member Data Documentation

vector<hkl> ObjCryst::PeakList::mvHKL [mutable]

Predict peak positions Best h,k,l for each observed peak (for least-squares refinement) This is stored by the Score function, optionnally.

Definition at line 182 of file Indexing.h.

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

• Indexing.h
• Indexing.cpp