ObjCryst++  1.5CVS
Classes | Public Member Functions | Public Attributes
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< hklmvHKL
 Predict peak positions Best h,k,l for each observed peak (for least-squares refinement) This is stored by the Score function, optionnally.
list< hklmvPredictedHKL
 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.

Detailed Description

Class to store positions of observed reflections.


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)
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

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.


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