#include <DiffractionDataSingleCrystal.h>
Inheritance diagram for ObjCryst::DiffractionDataSingleCrystal::
Public Methods | |
DiffractionDataSingleCrystal () | |
~DiffractionDataSingleCrystal () | |
virtual DiffractionDataSingleCrystal * | CreateCopy () const |
So-called virtual copy constructor. | |
virtual const string | GetClassName () const |
Name for this class ("RefinableObj", "Crystal",...). This is only useful to distinguish different classes when picking up objects from the RefinableObj Global Registry. | |
const CrystVector_double & | GetIcalc () const |
returns the calculated diffracted intensity. More... | |
const CrystVector_double & | GetIobs () const |
Return the array of observed intensities for all peaks. | |
void | SetIobs (const CrystVector_double &) |
Return the array of observed intensities for all peaks. | |
const CrystVector_double & | GetSigma () const |
Return the array of sigmas for observed intensities, for all peaks. | |
void | SetSigma (const CrystVector_double &) |
Return the array of sigmas for observed intensities, for all peaks. | |
void | SetIobsToIcalc () |
Set Iobs to current values of Icalc. Mostly used for tests. | |
const CrystVector_double & | GetWeight () const |
Return the weights (for each reflection) used for computing Rw. | |
void | SetWeight (const CrystVector_double &) |
Change the weights (for each reflection) used for computing Rw. | |
void | SetHklIobs (CrystVector_long const &h, CrystVector_long const &k, CrystVector_long const &l, CrystVector_double const &iObs, CrystVector_double const &sigma) |
input H,K,L, Iobs and Sigma. More... | |
void | ImportHklIobs (const string &fileName, const long nbRefl, const int skipLines=0) |
Import h,k,l,I form a file. More... | |
void | ImportHklIobsSigma (const string &fileName, const long nbRefl, const int skipLines=0) |
Import h,k,l,I,Sigma form a file. More... | |
void | ImportHklIobsSigmaJanaM91 (const string &fileName) |
Import h,k,l,I,Sigma form a Jana98 '*.m91' file. More... | |
virtual double | GetRw () const |
Return the Crystal R-factor (weighted). More... | |
virtual double | GetR () const |
Return the Crystal R-factor (unweighted). More... | |
virtual double | GetChi2 () const |
Return conventionnal Chi^2. More... | |
virtual void | FitScaleFactorForRw () |
Compute the best scale factor minimising Rw. More... | |
virtual void | FitScaleFactorForR () |
Compute the best scale factor minimising R. More... | |
virtual double | GetBestRFactor () |
Compute the best scale factor to minimize R, apply this scale factor and return the R value obtained. | |
virtual void | SetSigmaToSqrtIobs () |
Set sigma for all observed intensities to sqrt(obs). | |
virtual void | SetWeightToInvSigma2 (const double minRelatSigma=1e-4) |
Set the weight for all observed intensities to 1/sigma^2. More... | |
double | GetScaleFactor () const |
Scale factor (applied to Icalc to match Iobs). | |
virtual void | PrintObsData () const |
Print H, K, L Iobs sigma for all reflections. | |
virtual void | PrintObsCalcData () const |
Print H, K, L Iobs sigma Icalc for all reflections Iobs and sigma (if given) are scaled to Icalc (if available). | |
virtual void | SetUseOnlyLowAngleData (const bool useOnlyLowAngle, const double angle=0.) |
void | SaveHKLIobsIcalc (const string &filename="hklIobsIcalc.out") |
Save H,K,L Iobs Icalc to a file, text format, 3 columns theta Iobs Icalc.If Iobs is missing, the column is omitted. | |
unsigned int | GetNbCostFunction () const |
Number of Cost functions. | |
const string & | GetCostFunctionName (const unsigned int) const |
Get a Cost function name from its id#. | |
const string & | GetCostFunctionDescription (const unsigned int) const |
Get the (short) description of a cost function. | |
virtual double | GetCostFunctionValue (const unsigned int) |
Get the current value of a cost function this should be const... | |
virtual void | XMLOutput (ostream &os, int indent=0) const |
Output to stream in well-formed XML. More... | |
virtual void | XMLInput (istream &is, const XMLCrystTag &tag) |
Input From stream. More... | |
Private Methods | |
virtual void | InitRefParList () |
void | CalcIcalc () const |
Calc intensities. | |
Private Attributes | |
bool | mHasObservedData |
Are there observed intensities ? | |
CrystVector_double | mObsIntensity |
Observed intensity (after ABS and LP corrections). More... | |
CrystVector_double | mObsSigma |
Sigma for observed intensities (either individual reflections or spectrum). | |
CrystVector_double | mWeight |
weight for computing R-Factor, for each observed value. | |
CrystVector_double | mCalcIntensity |
Calculated intensities. | |
double | mScaleFactor |
Scale factor. It is applied when computing intensities. The scaleapplies to intensities. |
Currently this handles only in the simplest way single crystal dat: ie only data which has been completely corrected for Lorentz/Polarization and absorption.
What needs to be developped: define the geometry of the experiment (incident and emerging angles), the polarization of the beam, etc...
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Compute the best scale factor minimising R. The computed scale factor is immediatly applied to Icalc |
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Compute the best scale factor minimising Rw. The computed scale factor is immediatly applied to Icalc |
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Return conventionnal Chi^2.
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returns the calculated diffracted intensity. This is an array of calculated intensities for each reflections in the single crystal case, and the array with the full powder powder profile for powder diffraction. |
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Return the Crystal R-factor (unweighted).
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Return the Crystal R-factor (weighted).
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Import h,k,l,I form a file. The file is assumed to correspond to a single crystal diffraction file.
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Import h,k,l,I,Sigma form a file. The file is assumed to correspond to a single crystal diffraction file.
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Import h,k,l,I,Sigma form a Jana98 '*.m91' file. The file is assumed to correspond to a single crystal diffraction file.
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input H,K,L, Iobs and Sigma.
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Set the weight for all observed intensities to 1/sigma^2. For sigmas which are smaller than minRelatSigma times the max value of sigma, the output weight is set to 0. |
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Input From stream.
Reimplemented from ObjCryst::RefinableObj. |
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Output to stream in well-formed XML.
Reimplemented from ObjCryst::RefinableObj. |
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Observed intensity (after ABS and LP corrections). In the single crystal case, this is a list of intensity corresponding to (h,k,l). For a powder sample, this is a list of all peaks intensities. |