ObjCryst++  1.5CVS
Classes | Public Member Functions | Public Attributes | List of all members
ObjCryst::PeakList Class Reference

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

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: