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ObjCryst::PowderPattern Class Reference

Powder pattern class, with an observed pattern and several calculated components to modelize the pattern. More...

Inheritance diagram for ObjCryst::PowderPattern:

ObjCryst::RefinableObj List of all members.

Public Methods

virtual const string & GetClassName () const
 Name for this class ("RefinableObj", "Crystal",...).

void AddPowderPatternComponent (PowderPatternComponent &)
 Add a component (phase, backround) to this pattern.

unsigned int GetNbPowderPatternComponent () const
 Number of components.

const PowderPatternComponentGetPowderPatternComponent (const string &name) const
 Access to a component of the powder pattern.

const PowderPatternComponentGetPowderPatternComponent (const int) const
 Access to a component of the powder pattern.

PowderPatternComponentGetPowderPatternComponent (const string &name)
 Access to a component of the powder pattern.

PowderPatternComponentGetPowderPatternComponent (const int)
 Access to a component of the powder pattern.

void SetPowderPatternPar (const REAL tthetaMin, const REAL tthetaStep, unsigned long nbPoint)
 \briefSet the powder pattern angular range & resolution parameter.

unsigned long GetNbPoint () const
 Number of points ?

void SetRadiation (const Radiation &radiation)
 Set the radiation.

const RadiationGetRadiation () const
 Neutron or x-ray experiment ?

void SetRadiationType (const RadiationType radiation)
 Set the radiation type.

RadiationType GetRadiationType () const
 Neutron or x-ray experiment ?

void SetWavelength (const REAL lambda)
 Set the wavelength of the experiment (in Angstroems).

void SetWavelength (const string &XRayTubeElementName, const REAL alpha12ratio=0.5)
 Set the wavelength of the experiment to that of an X-Ray tube.

void SetEnergy (const REAL energy)
 Set the energy of the experiment [in keV, lambda(A)=12398/E(keV)].

REAL GetWavelength () const
 wavelength of the experiment (in Angstroems)

const CrystVector_REAL & GetPowderPatternCalc () const
 Get the calculated powder pattern.

const CrystVector_REAL & GetPowderPatternObs () const
 Get the observed powder pattern.

const CrystVector_REAL & GetPowderPatternObsSigma () const
 Get the sigma for each point of the observed powder pattern.

const CrystVector_REAL & GetPowderPatternVariance () const
 Get the variance (obs+model) for each point of the powder pattern.

const CrystVector_REAL & GetPowderPatternWeight () const
 Get the weight for each point of the powder pattern.

REAL Get2ThetaMin () const
 Get the Minimum 2theta.

REAL Get2ThetaStep () const
 Get the step in 2theta.

REAL Get2ThetaMax () const
 Get the maximum 2theta.

const RefinableObjClockGetClockPowderPatternCalc () const
 Last time the pattern was calculated.

const RefinableObjClockGetClockPowderPatternPar () const
 When were the pattern parameters (2theta range, step) changed ?

const RefinableObjClockGetClockPowderPatternRadiation () const
 When were the radiation parameter (radiation type, wavelength) changed ?

const RefinableObjClockGetClockPowderPattern2ThetaCorr () const
 When were the parameters for 2theta correction (zero, transparency, displacement) last changed ?

void Set2ThetaZero (const REAL newZero)
 Change Zero in 2Theta.

void Set2ThetaDisplacement (const REAL displacement)
 Change displacement correction .

void Set2ThetaTransparency (const REAL transparency)
 Change transparency correction .

REAL Get2ThetaCorr (const REAL ttheta) const
 Get the experimental 2theta from the theoretical value, taking into account all corrections (zero, transparency,..).

long Get2ThetaCorrPixel (const REAL ttheta) const
 Get the pixel number on the experimental pattern, from the theoretical (uncorrected) value of 2theta, taking into account all corrections.

void ImportPowderPatternFullprof (const string &fullprofFileName)
 Import fullprof-style diffraction data.

void ImportPowderPatternPSI_DMC (const string &filename)
 Import powder pattern, format DMC from PSI.

void ImportPowderPatternILL_D1A5 (const string &filename)
 Import powder pattern, format from ILL D1A/D2B (format without counter info).

void ImportPowderPatternXdd (const string &fileName)
 Import *.xdd diffraction data (Topas,...).

void ImportPowderPatternSietronicsCPI (const string &fileName)
 Import *.cpi Sietronics diffraction data.

void ImportPowderPattern2ThetaObsSigma (const string &fileName, const int nbSkip=0)
 Import file with 3 columns 2Theta Iobs Sigma.

void ImportPowderPatternFullprof4 (const string &fileName)
 Import diffraction data from a file, with the first line has 2ThetaMin, step, 2thetaMax, and the following lines alternate 10 Iobs and 10 sigma. Ends with null entries (to fill last Iobs line to reach last sigme line).

void ImportPowderPatternMultiDetectorLLBG42 (const string &fileName)
 diffraction data in a multi-detector format (fullprof format #6).

void ImportPowderPattern2ThetaObs (const string &fileName, const int nbSkip=0)
 Import file with 2 columns 2Theta Iobs.

void SetPowderPatternObs (const CrystVector_REAL &obs)
 Set observed powder pattern from vector array.

void SavePowderPattern (const string &filename="powderPattern.out") const
 Save powder pattern to one file, text format, 3 columns theta Iobs Icalc.

void PrintObsCalcData (ostream &os=cout) const
 Print to thee screen/console the observed and calculated pattern (long, mostly useful for debugging).

REAL GetR () const
 Unweighted R-factor.

REAL GetRw () const
 Get the weighted R-factor.

REAL GetChi2 () const
 Return conventionnal Chi^2.

void FitScaleFactorForR () const
 Fit the scale(s) factor of each component to minimize R.

void FitScaleFactorForRw () const
 Fit the scale(s) factor of each component to minimize Rw.

void SetSigmaToSqrtIobs ()
 Set sigma=sqrt(Iobs).

void SetWeightToInvSigmaSq (const REAL minRelatSigma=1e-3)
 Set w = 1/sigma^2.

void SetWeightToSinTheta (const REAL power=1.)
 Set w = sin(theta). Not really usful, huh ?

void SetWeightToUnit ()
 Set w = 1.

void SetWeightPolynomial (const REAL a, const REAL b, const REAL c, const REAL minRelatIobs=1e-3)
 Set w = 1/(a+ Iobs + b*Iobs^2+c*Iobs^3).

void Add2ThetaExcludedRegion (const REAL min2Theta, const REAL max2theta)
 Add an Exclusion region, in 2theta, which will be ignored when computing R's XMLInput values must be, as always, in radians.

virtual void BeginOptimization (const bool allowApproximations=false, const bool enableRestraints=false)
 This should be called by any optimization class at the begining of an optimization.

virtual void GlobalOptRandomMove (const REAL mutationAmplitude, const RefParType *type=gpRefParTypeObjCryst)
 Make a random move of the current configuration.

virtual REAL GetLogLikelihood () const
 Get -log(likelihood) of the current configuration for the object.

virtual unsigned int GetNbLSQFunction () const
 Number of LSQ functions.

virtual const CrystVector_REAL & GetLSQCalc (const unsigned int) const
 Get the current calculated value for the LSQ function.

virtual const CrystVector_REAL & GetLSQObs (const unsigned int) const
 Get the observed values for the LSQ function.

virtual const CrystVector_REAL & GetLSQWeight (const unsigned int) const
 Get the weight values for the LSQ function.

virtual void XMLOutput (ostream &os, int indent=0) const
 Output to stream in well-formed XML.

virtual void XMLInput (istream &is, const XMLCrystTag &tag)
 Input From stream.

void Prepare ()
 Prepare everything (if necessary) for an optimization/calculation.

virtual void GetGeneGroup (const RefinableObj &obj, CrystVector_uint &groupIndex, unsigned int &firstGroup) const
 Get the gene group assigned to each parameter.

virtual void SetMaxSinThetaOvLambda (const REAL max)
 Set the maximum value for sin(theta)/lambda.

REAL GetMaxSinThetaOvLambda () const
 Get the maximum value for sin(theta)/lambda.

const CrystVector_long & GetIntegratedProfileMin () const
 Get the list of first pixels for the integration intervals.

const CrystVector_long & GetIntegratedProfileMax () const
 Get the list of last pixels for the integration intervals.

const RefinableObjClockGetIntegratedProfileLimitsClock () const
 When were the integration intervals last changed ?


Protected Methods

void CalcPowderPattern () const
 Calc the powder pattern.

void CalcPowderPatternIntegrated () const
 Calc the integrated powder pattern.

virtual void Init ()
 Init parameters and options.

void PrepareIntegratedRfactor () const
 Prepare the calculation of the integrated R-factors.

void CalcNbPointUsed () const
 Calculate the number of points of the pattern actually used, from the maximum value of sin(theta)/lambda.

virtual void InitOptions ()
 Initialize options.


Protected Attributes

CrystVector_REAL mPowderPatternCalc
 The calculated powder pattern.

CrystVector_REAL mPowderPatternIntegratedCalc
 The calculated powder pattern, integrated.

CrystVector_REAL mPowderPatternBackgroundCalc
 The calculated powder pattern part which corresponds to 'background' (eg non-scalable components).

CrystVector_REAL mPowderPatternBackgroundIntegratedCalc
 The calculated powder pattern part which corresponds to 'background' (eg non-scalable components), integrated.

CrystVector_REAL mPowderPatternObs
 The observed powder pattern.

CrystVector_REAL mPowderPatternObsSigma
 The sigma of the observed pattern.

CrystVector_REAL mPowderPatternWeight
 The weight for each point of the pattern.

CrystVector_REAL mPowderPatternVariance
 The complete variance associated to each point of the powder pattern, taking into account observation and model errors.

CrystVector_REAL mPowderPatternVarianceIntegrated
 The complete variance associated to each point of the powder pattern, taking into account observation and model errors.

REAL m2ThetaMin
 2theta min and step for the pattern

REAL m2ThetaStep
 2theta min and step for the pattern

unsigned long mNbPoint
 Number of points in the pattern.

REAL mWavelength
 The wavelength of the experiment, in Angstroems.

Radiation mRadiation
 The wavelength of the experiment, in Angstroems.

RefinableObjClock mClockPowderPatternPar
 When were the pattern parameters (2theta range, step) changed ?

RefinableObjClock mClockPowderPatternRadiation
 When were the radiation parameter (radiation type, wavelength) changed ?

RefinableObjClock mClockPowderPatternCalc
 When was the powder pattern last computed ?

RefinableObjClock mClockPowderPatternIntegratedCalc
 When was the powder pattern (integrated) last computed ?

RefinableObjClock mClockPowderPattern2ThetaCorr
 Corrections to 2Theta.

RefinableObjClock mClockScaleFactor
 Last modification of the scale factor.

CrystVector_REAL mExcludedRegionMin2Theta
 Min value for 2theta for all excluded regions.

CrystVector_REAL mExcludedRegionMax2Theta
 Max value for 2theta for all excluded regions.

REAL m2ThetaZero
 Zero correction : Thus mPowderPattern2ThetaMin=(mPowderPattern2ThetaMin-m2ThetaZero).

REAL m2ThetaDisplacement
 Displacement correction : .

REAL m2ThetaTransparency
 Transparency correction : .

ObjRegistry< PowderPatternComponentmPowderPatternComponentRegistry
 The components (crystalline phases, background,...) of the powder pattern.

CrystVector_REAL mScaleFactor
 The scale factors for each component.

bool mUseFastLessPreciseFunc
 Use faster, less precise functions ?

bool mStatisticsExcludeBackground
 Should Statistics (R, Rw,..) exclude the background ?

CrystVector_int mScalableComponentIndex
CrystMatrix_REAL mFitScaleFactorM
 Used to fit the components' scale factors.

CrystMatrix_REAL mFitScaleFactorB
 Used to fit the components' scale factors.

CrystMatrix_REAL mFitScaleFactorX
 Used to fit the components' scale factors.

RefObjOpt mOptProfileIntegration
 Use Integrated profiles for Chi^2, R, Rwp...

REAL mChi2LikeNorm
 This is the logarithm of the part of log(Likelihood) which corresponds to the normalization terms of gaussian distribution for each obs/calc point.

RefinableObjClock mClockChi2
 Clock the last time Chi^2 was computed.

REAL mMaxSinThetaOvLambda
 Maximum sin(theta)/lambda for all calculations (10 by default).

unsigned long mNbPointUsed
 Number of points actually used, due to the maximum value of sin(theta)/lambda.

unsigned long mNbIntegrationUsed
 Number of integration intervals actually used, due to the maximum value of sin(theta)/lambda.

RefinableObjClock mClockNbPointUsed
 Clock recording the last time the number of points used (PowderPattern::mNbPointUsed) was changed.


Detailed Description

Powder pattern class, with an observed pattern and several calculated components to modelize the pattern.

This can also be used for simulation, using a fake Iobs. Supports multiple phases.


Member Function Documentation

void ObjCryst::PowderPattern::Add2ThetaExcludedRegion const REAL    min2Theta,
const REAL    max2theta
 

Add an Exclusion region, in 2theta, which will be ignored when computing R's XMLInput values must be, as always, in radians.

Does not work yet with integrated R factors. Note that the pattern is still computed in these regions. They are only ignored by statistics functions (R, Rws).

void ObjCryst::PowderPattern::AddPowderPatternComponent PowderPatternComponent  
 

Add a component (phase, backround) to this pattern.

It must have been allocated in the heap. The pattern parameters (2theta min, step, nbpoints, wavelength, radiation type) of the component are automatically changed to that of the PowderPattern object.

virtual void ObjCryst::PowderPattern::BeginOptimization const bool    allowApproximations = false,
const bool    enableRestraints = false
[virtual]
 

This should be called by any optimization class at the begining of an optimization.

This will also check that everything is ready, eg call the RefinableObj::Prepare() function. This also affects all sub-objects.

Note:
this may be called several time for some objects which are used by several other objects.
Parameters:
allowApproximations:  if true, then the object can use faster but less precise functions during the optimization. This is useful for global optimization not using derivatives.
enableRestraints:  if true, then restrained parameters will be allowed to go beyond theur hard limits. This implies that the algorithm will take into account the cost (penalty) related to the restraints. Objects which do not use restraints will simply ignore this. WARNING: this parameter may be removed with the new likelihood scheme.

Reimplemented from ObjCryst::RefinableObj.

REAL ObjCryst::PowderPattern::Get2ThetaCorr const REAL    ttheta const
 

Get the experimental 2theta from the theoretical value, taking into account all corrections (zero, transparency,..).

For internal use only.

Parameters:
ttheta:  the theoretical 2theta value.
Returns:
the 2theta value as it appears on the pattern.

long ObjCryst::PowderPattern::Get2ThetaCorrPixel const REAL    ttheta const
 

Get the pixel number on the experimental pattern, from the theoretical (uncorrected) value of 2theta, taking into account all corrections.

(zero, transparency,..).

For internal use only.

Parameters:
ttheta:  the theoretical 2theta value.
Returns:
the 2theta value as it appears on the pattern.

REAL ObjCryst::PowderPattern::GetChi2  
 

Return conventionnal Chi^2.

Returns:

virtual const string& ObjCryst::PowderPattern::GetClassName   [virtual]
 

Name for this class ("RefinableObj", "Crystal",...).

This is only useful to distinguish different classes when picking up objects from the RefinableObj Global Registry

Reimplemented from ObjCryst::RefinableObj.

virtual void ObjCryst::PowderPattern::GetGeneGroup const RefinableObj   obj,
CrystVector_uint &    groupIndex,
unsigned int &    firstGroup
const [virtual]
 

Get the gene group assigned to each parameter.

Each parameter (a gene in terms of genetic algorithms) can be assigned to a gene group. Thus when mating two configurations, genes will be exchanged by groups. By default (in the base RefinabeObj class), each parameter is alone in its group. Derived classes can group genes for a better s** life.

The number identifying a gene group only has a meaning in a given object. It can also change on subsequent calls, and thus is not unique.

Parameters:
obj  the \RefinableObj, supplied by an algorithm class (OptimizationObj,..), which contains a list of parameters, some of which (but possibly all or none) are parameters belonging to this object.
groupIndex  a vector of unsigned integers, one for each parameter in the input object, giving an unsigned integer value as gene group index. At the beginning this vector should contain only zeros (no group assigned).
firstGroup  this is the number of groups which have already been assigned, plus one. The gene groups returned by this object will start from this value, and increment firstGroup for each gene group used, so that different RefinableObj cannot share a gene group.
Note:
this function is not optimized, and should only be called at the beginning of a refinement.

Reimplemented from ObjCryst::RefinableObj.

virtual REAL ObjCryst::PowderPattern::GetLogLikelihood   [virtual]
 

Get -log(likelihood) of the current configuration for the object.

By default (no likelihood evaluation available), this is equal to 0.

This call should not be recursive, it is the task of the algorithm to get the sum of likelihoods for all objects invlolved.

Note:
contrary to the old "Cost Function" approach, with log(Likelihood) there is no 'choice' of cost function, so that it is the task of the object to give the optimized likelihood (possibly with user options).
\warning: this is in under heavy development, so expect changes...

Reimplemented from ObjCryst::RefinableObj.

REAL ObjCryst::PowderPattern::GetR  
 

Unweighted R-factor.

Returns:

REAL ObjCryst::PowderPattern::GetRw  
 

Get the weighted R-factor.

Returns:

virtual void ObjCryst::PowderPattern::GlobalOptRandomMove const REAL    mutationAmplitude,
const RefParType   type = gpRefParTypeObjCryst
[virtual]
 

Make a random move of the current configuration.

This is for global optimization algorithms. the moves for each parameter are less than their global optimization step, multiplied by the mutation amplitude.

\warning: this makes a random move for the parameter declared for this object, and it is the duty of the object to decide whether the included objects should be moved and how. (eg an algorithm should only call for a move with the top object, and this object decides how he and his sub-objects moves). By default (RefinableObj implementation) all included objects are moved recursively.

RefinableObj::

Parameters:
mutationAmplitude:  multiplier for the maximum move amplitude, for all parameters
type:  restrain the change exclusively to parameters of a given type (same type or descendant from this RefParType).

Reimplemented from ObjCryst::RefinableObj.

void ObjCryst::PowderPattern::ImportPowderPattern2ThetaObs const string &    fileName,
const int    nbSkip = 0
 

Import file with 2 columns 2Theta Iobs.

Warning:
the 2theta step is assumed to be constant !!!
Parameters:
fileName:  the filename (surprise!)
nbSkip:  the number of lines to skip at the beginning of the file (default=0)

void ObjCryst::PowderPattern::ImportPowderPattern2ThetaObsSigma const string &    fileName,
const int    nbSkip = 0
 

Import file with 3 columns 2Theta Iobs Sigma.

Warning:
the 2theta step is assumed to be constant !!!
Parameters:
fileName:  the filename (surprise!)
nbSkip:  the number of lines to skip at the beginning of the file (default=0)

void ObjCryst::PowderPattern::ImportPowderPatternFullprof const string &    fullprofFileName
 

Import fullprof-style diffraction data.

Parameters:
fullprofFileName:  filename

void ObjCryst::PowderPattern::ImportPowderPatternFullprof4 const string &    fileName
 

Import diffraction data from a file, with the first line has 2ThetaMin, step, 2thetaMax, and the following lines alternate 10 Iobs and 10 sigma. Ends with null entries (to fill last Iobs line to reach last sigme line).

That's fullprof format #4.

Parameters:
fileName:  filename

void ObjCryst::PowderPattern::ImportPowderPatternMultiDetectorLLBG42 const string &    fileName
 

diffraction data in a multi-detector format (fullprof format #6).

First line is text. Third entry of second line is the 2theta step. Third line has the 2thetamin, fourth line has monitors and temperatures. Then each line has ten pairs (I2,I8)of NbCounters,intensity. Ends with negative entries.

Parameters:
fileName:  filename

void ObjCryst::PowderPattern::ImportPowderPatternSietronicsCPI const string &    fileName
 

Import *.cpi Sietronics diffraction data.

Parameters:
fileName:  filename

void ObjCryst::PowderPattern::ImportPowderPatternXdd const string &    fileName
 

Import *.xdd diffraction data (Topas,...).

Parameters:
fileName:  filename

void ObjCryst::PowderPattern::Prepare   [virtual]
 

Prepare everything (if necessary) for an optimization/calculation.

For internal use only.

Reimplemented from ObjCryst::RefinableObj.

void ObjCryst::PowderPattern::SavePowderPattern const string &    filename = "powderPattern.out" const
 

Save powder pattern to one file, text format, 3 columns theta Iobs Icalc.

If Iobs is missing, the column is omitted.

Todo:
export in other formats (.prf,...), with a list of reflection position for all phases...

virtual void ObjCryst::PowderPattern::SetMaxSinThetaOvLambda const REAL    max [virtual]
 

Set the maximum value for sin(theta)/lambda.

All data (reflections,..) still exist but are ignored for all calculations.

void ObjCryst::PowderPattern::SetPowderPatternObs const CrystVector_REAL &    obs
 

Set observed powder pattern from vector array.

Note: powder pattern parameters must have been set before calling this function, for example by calling DiffractionDataPowder::InitPowderPatternPar().

void ObjCryst::PowderPattern::SetPowderPatternPar const REAL    tthetaMin,
const REAL    tthetaStep,
unsigned long    nbPoint
 

\briefSet the powder pattern angular range & resolution parameter.

this will affect all components (phases) of the pattern.

Use this with caution, as the number of points must be correct with respect to the observed data (Iobs).

Parameters:
tthetaMin:  min 2theta value, in radians
tthetaStep:  step (assumed constant) in 2theta.
nbPoints:  number of points in the pattern.

void ObjCryst::PowderPattern::SetWavelength const string &    XRayTubeElementName,
const REAL    alpha12ratio = 0.5
 

Set the wavelength of the experiment to that of an X-Ray tube.

Parameters:
XRayTubeElementName  : name of the anticathode element name. Known ones are Cr, Fe, Cu, Mo, Ag.
alpha2Alpha2ratio:  Kalpha2/Kalpha1 ratio (0.5 by default)
Alpha1 and alpha2 wavelength are taken from R. Grosse-Kunstleve package, and the average wavelength is calculated using the alpha2/alpha1 weight. All structure factors computation are made using the average wavelength, and for powder diffraction, profiles are output at the alpha1 and alpha2 ratio for the calculated pattern.

NOTE : if the name of the wavelength is generic (eg"Cu"), then the program considers that there are both Alpha1 and Alpha2, and thus automatically changes the WavelengthType to WAVELENGTH_ALPHA12. If instead either alpha1 or alpha2 (eg "CuA1") is asked for, the WavelengthType is set to WAVELENGTH_MONOCHROMATIC. In both cases, the radiation type is set to X-Ray.

void ObjCryst::PowderPattern::SetWeightPolynomial const REAL    a,
const REAL    b,
const REAL    c,
const REAL    minRelatIobs = 1e-3
 

Set w = 1/(a+ Iobs + b*Iobs^2+c*Iobs^3).

To filter too small or null intensities: if Iobs < [minRelatIobs * max(Iobs)], then use Iobs=minRelatIobs * max(Iobs) to compute the weight.

Typical values: a=2*min(Iobs) b=2/max(Iobs) c=0

void ObjCryst::PowderPattern::SetWeightToInvSigmaSq const REAL    minRelatSigma = 1e-3
 

Set w = 1/sigma^2.

To filter too small or null intensities :If sigma< minRelatSigma* max(sigma), then w=1/(minRelatSigma* max(sigma))^2

virtual void ObjCryst::PowderPattern::XMLInput istream &    is,
const XMLCrystTag   tag
[virtual]
 

Input From stream.

Todo:
Add an bool XMLInputTag(is,tag) function to recognize all the tags from the stream. So that each inherited class can use the XMLInputTag function from its parent (ie take advantage of inheritance). The children class would first try to interpret the tag, then if unsuccessful would pass it to its parent (thus allowing overloading), etc...

Reimplemented from ObjCryst::RefinableObj.

virtual void ObjCryst::PowderPattern::XMLOutput ostream &    os,
int    indent = 0
const [virtual]
 

Output to stream in well-formed XML.

Todo:
Use inheritance.. as for XMLInputTag()...

Reimplemented from ObjCryst::RefinableObj.


Member Data Documentation

REAL ObjCryst::PowderPattern::mChi2LikeNorm [protected]
 

This is the logarithm of the part of log(Likelihood) which corresponds to the normalization terms of gaussian distribution for each obs/calc point.

In practice, this is the sum of 1/2*log(2pi*sig(i)^2), although we discard the 2pi terms.

CrystMatrix_REAL ObjCryst::PowderPattern::mFitScaleFactorB [protected]
 

Used to fit the components' scale factors.

For internal use only.

CrystMatrix_REAL ObjCryst::PowderPattern::mFitScaleFactorM [protected]
 

Used to fit the components' scale factors.

For internal use only.

CrystMatrix_REAL ObjCryst::PowderPattern::mFitScaleFactorX [protected]
 

Used to fit the components' scale factors.

For internal use only.

REAL ObjCryst::PowderPattern::mMaxSinThetaOvLambda [protected]
 

Maximum sin(theta)/lambda for all calculations (10 by default).

This keeps all data in memory, but only the part which is below the max is calculated.

CrystVector_REAL ObjCryst::PowderPattern::mPowderPatternBackgroundCalc [protected]
 

The calculated powder pattern part which corresponds to 'background' (eg non-scalable components).

It is already included in mPowderPatternCalc

CrystVector_REAL ObjCryst::PowderPattern::mPowderPatternCalc [protected]
 

The calculated powder pattern.

It is mutable since it is completely defined by other parameters (eg it is not an 'independent parameter')

CrystVector_REAL ObjCryst::PowderPattern::mPowderPatternVarianceIntegrated [protected]
 

The complete variance associated to each point of the powder pattern, taking into account observation and model errors.

Integrated.

CrystVector_int ObjCryst::PowderPattern::mScalableComponentIndex [protected]
 

For internal use only.

To compute scale factors, which are the components (phases) that can be scaled ?

CrystVector_REAL ObjCryst::PowderPattern::mScaleFactor [protected]
 

The scale factors for each component.

For unscalable phases, this is set to 1 (constant).

This is mutable because generally we use the 'best' scale factor, but it should not be...

REAL ObjCryst::PowderPattern::mWavelength [protected]
 

The wavelength of the experiment, in Angstroems.

Warning:
This should be removed, as it is also available in mRadiation.


The documentation for this class was generated from the following file:
Generated on Wed Jun 25 23:26:21 2003 for ObjCryst++ by doxygen1.2.18