Class to store positions of observed reflections.
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List of all members.
Classes |
| struct | hkl |
| | One observed diffraction line, to be indexed. More...
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| struct | hkl0 |
| | One set of Miller indices, a possible indexation for a reflection. More...
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Public Member Functions |
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| PeakList (const PeakList &old) |
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void | operator= (const PeakList &rhs) |
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void | ImportDhklDSigmaIntensity (std::istream &is, float defaultsigma=.001) |
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void | ImportDhklIntensity (std::istream &is) |
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void | ImportDhkl (std::istream &is) |
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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.
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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.
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void | RemovePeak (unsigned int i) |
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void | Print (std::ostream &os) const |
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vector< hkl > & | GetPeakList () |
| | Get peak list.
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const vector< hkl > & | GetPeakList () const |
| | Get peak list.
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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.
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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.
Member Function Documentation
| void ObjCryst::PeakList::AddPeak |
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const float |
d, |
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const float |
iobs = 1.0, |
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const float |
dobssigma = 0.0, |
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const float |
iobssigma = 0.0, |
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const int |
h = 0, |
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const int |
k = 0, |
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const int |
l = 0, |
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const float |
d2calc = 0 |
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Add one peak.
- Parameters:
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| d,: | 1/d for this peak (Angstroem) |
| float ObjCryst::PeakList::Simulate |
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float |
zero, |
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float |
a, |
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float |
b, |
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float |
c, |
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float |
alpha, |
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float |
beta, |
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float |
gamma, |
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bool |
deg, |
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unsigned int |
nb = 20, |
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unsigned int |
nbspurious = 0, |
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float |
sigma = 0, |
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float |
percentMissing = 0, |
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const bool |
verbose = false |
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Generate a list of simulated peak positions, from given lattice parameters.
- Parameters:
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| 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 |
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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:
