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ObjCryst::PowderPatternComponent Class Reference

Generic class to compute components (eg the contribution of a given phase, or background) of a powder pattern. This is an abstract base class. More...

Inheritance diagram for ObjCryst::PowderPatternComponent:

ObjCryst::RefinableObj ObjCryst::PowderPatternBackground ObjCryst::PowderPatternDiffraction List of all members.

Public Methods

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

virtual void SetParentPowderPattern (const PowderPattern &)=0
virtual const CrystVector_REAL & GetPowderPatternCalc () const=0
 Get the calculated powder pattern for this component.

virtual pair< const CrystVector_REAL *,
const RefinableObjClock * > 
GetPowderPatternIntegratedCalc () const=0
 Get the integrated values of the powder pattern.

bool IsScalable () const
 Is this component scalable ?

virtual const CrystVector_REAL & GetPowderPatternCalcVariance () const=0
 Get the variance associated to each point of the calculated powder pattern, for this component.

virtual pair< const CrystVector_REAL *,
const RefinableObjClock * > 
GetPowderPatternIntegratedCalcVariance () const=0
 Get the variance associated to each point of the calculated powder pattern, for this component (integrated version).

virtual bool HasPowderPatternCalcVariance () const=0
 Does this component have a variance associated with each calculated point ? i.e., do we use maximum likelihood to take into account incomplete models ?

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


Protected Methods

const RefinableObjClockGetClockPowderPatternCalcVariance () const
 Last time the variance on the pattern was actually calculated.

virtual void CalcPowderPattern () const=0
 Calc the powder pattern.

virtual void CalcPowderPatternIntegrated () const=0
 Calc the integrated powder pattern.

virtual void GetBraggLimits (CrystVector_long *&min, CrystVector_long *&max) const=0
 Get the integration limits (first and last pixels) around each reflection, if this component has Bragg reflections.

const RefinableObjClockGetClockBraggLimits () const
 Get last time the Bragg Limits were changed.

virtual void SetMaxSinThetaOvLambda (const REAL max)=0
 Set the maximum value for sin(theta)/lambda.

virtual void Prepare ()=0

Protected Attributes

CrystVector_REAL mPowderPatternCalc
 The calculated component of a powder pattern.

CrystVector_REAL mPowderPatternIntegratedCalc
 The calculated powder pattern, integrated.

CrystVector_REAL mPowderPatternCalcVariance
 The variance associated to each point of the calculated powder pattern.

CrystVector_REAL mPowderPatternIntegratedCalcVariance
 The variance associated to each point of the calculated powder pattern, integrated.

bool mIsScalable
 Scalable ? (crystal phase = scalable, background= not scalable).

RefinableObjClock mClockPowderPatternCalc
 When was the powder pattern last computed ?

RefinableObjClock mClockPowderPatternIntegratedCalc
 When was the 'integrated' powder pattern last computed ?

RefinableObjClock mClockPowderPatternVarianceCalc
 When was the powder pattern variance last computed ?

RefinableObjClock mClockPowderPatternIntegratedVarianceCalc
 When was the 'integrated' powder pattern variance last computed ?

const PowderPatternmpParentPowderPattern
 The PowderPattern object in which this component is included.

RefinableObjClock mClockBraggLimits
 Get last time the Bragg Limits were changed.


Detailed Description

Generic class to compute components (eg the contribution of a given phase, or background) of a powder pattern. This is an abstract base class.

Most functions are protected, only to be accessed, internally or from the friend class PowderPattern.


Member Function Documentation

virtual void ObjCryst::PowderPatternComponent::CalcPowderPattern   [protected, pure virtual]
 

Calc the powder pattern.

As always, recomputation is only done if necessary (ie if a parameter has changed since the last computation)

Implemented in ObjCryst::PowderPatternBackground, and ObjCryst::PowderPatternDiffraction.

virtual void ObjCryst::PowderPatternComponent::CalcPowderPatternIntegrated   [protected, pure virtual]
 

Calc the integrated powder pattern.

This should be optimized so that the full powder pattern is not explicitely computed.

Implemented in ObjCryst::PowderPatternBackground, and ObjCryst::PowderPatternDiffraction.

virtual void ObjCryst::PowderPatternComponent::GetBraggLimits CrystVector_long *&    min,
CrystVector_long *&    max
const [protected, pure virtual]
 

Get the integration limits (first and last pixels) around each reflection, if this component has Bragg reflections.

Used for integrated R(w) factors. The limits currently go from -2*FWHM to +2*FWHM. returns a pointer to the min and max pixels arrays (null pointers if no reflection for this phase).

Implemented in ObjCryst::PowderPatternBackground, and ObjCryst::PowderPatternDiffraction.

virtual const string& ObjCryst::PowderPatternComponent::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.

Reimplemented in ObjCryst::PowderPatternBackground, and ObjCryst::PowderPatternDiffraction.

virtual const CrystVector_REAL& ObjCryst::PowderPatternComponent::GetPowderPatternCalc   [pure virtual]
 

Get the calculated powder pattern for this component.

Note that the pattern is not scaled.

Implemented in ObjCryst::PowderPatternBackground, and ObjCryst::PowderPatternDiffraction.

virtual const CrystVector_REAL& ObjCryst::PowderPatternComponent::GetPowderPatternCalcVariance   [pure virtual]
 

Get the variance associated to each point of the calculated powder pattern, for this component.

\warning: this is experimental, with the aim of using Maximum Likelihood to improve structure determination.

Implemented in ObjCryst::PowderPatternBackground, and ObjCryst::PowderPatternDiffraction.

virtual pair<const CrystVector_REAL*,const RefinableObjClock*> ObjCryst::PowderPatternComponent::GetPowderPatternIntegratedCalc   [pure virtual]
 

Get the integrated values of the powder pattern.

\note: the integration intervals are those given by the parent PowderPattern, so that all PowderPatternComponent's intervals are taken into account

This avoids explicitely calculating the full profile powder pattern.

Implemented in ObjCryst::PowderPatternBackground, and ObjCryst::PowderPatternDiffraction.

virtual pair<const CrystVector_REAL*,const RefinableObjClock*> ObjCryst::PowderPatternComponent::GetPowderPatternIntegratedCalcVariance   [pure virtual]
 

Get the variance associated to each point of the calculated powder pattern, for this component (integrated version).

\warning: this is experimental, with the aim of using Maximum Likelihood to improve structure determination.

Implemented in ObjCryst::PowderPatternBackground, and ObjCryst::PowderPatternDiffraction.

bool ObjCryst::PowderPatternComponent::IsScalable  
 

Is this component scalable ?

This is used by the PowderPattern class, which fits all pattern components using scale factors. Some components may not need to be scaled: background components, which are assumed to be absolute.

virtual void ObjCryst::PowderPatternComponent::Prepare   [protected, pure virtual]
 

For internal use only.

This will be called by the parent PowderPattern object, before calculating the first powder pattern. Or maybe it should be called automatically by the object itself...

Reimplemented from ObjCryst::RefinableObj.

Implemented in ObjCryst::PowderPatternBackground, and ObjCryst::PowderPatternDiffraction.

virtual void ObjCryst::PowderPatternComponent::SetMaxSinThetaOvLambda const REAL    max [protected, pure virtual]
 

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

All data above still exist but are ignored for all calculations.

Implemented in ObjCryst::PowderPatternBackground, and ObjCryst::PowderPatternDiffraction.

virtual void ObjCryst::PowderPatternComponent::SetParentPowderPattern const PowderPattern   [pure virtual]
 

For internal use only.

Set the PowderPattern object which uses this component. This sets all necessary pattern parameters (2theta range, wavelength, radiation type...) accordingly.

Implemented in ObjCryst::PowderPatternBackground, and ObjCryst::PowderPatternDiffraction.


Member Data Documentation

CrystVector_REAL ObjCryst::PowderPatternComponent::mPowderPatternCalc [protected]
 

The calculated component of a powder pattern.

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


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