PowderPatternDiffraction: add GetFhklObsSq() and HasFhklObsSq()

Author: vincefn

ObjCryst/ObjCryst/PowderPattern.cpp

@@ -1298,6 +1298,19 @@ unsigned int PowderPatternDiffraction::GetProfileFitNetNbObs()const
    return nb;
 }
 
+bool PowderPatternDiffraction::HasFhklObsSq() const
+{
+  if(mpLeBailData==NULL) return false;
+  return mpLeBailData->GetFhklObsSq().size() > 0;
+}
+
+const CrystVector_REAL& PowderPatternDiffraction::GetFhklObsSq() const
+{
+  if(mpLeBailData==NULL)
+    throw ObjCrystException("PowderPatternDiffraction::GetFhklObsSq(): no extracted intensities available");
+   return mpLeBailData->GetFhklObsSq();
+}
+
 void PowderPatternDiffraction::CalcPowderPattern() const
 {
    this->GetNbReflBelowMaxSinThetaOvLambda();

ObjCryst/ObjCryst/PowderPattern.h

@@ -420,6 +420,16 @@ class PowderPatternDiffraction : virtual public PowderPatternComponent,public Sc
       * No over paremeters (profile, background) are taken into account
       */
       unsigned int GetProfileFitNetNbObs()const;
+      /// Return true if there are extracted (le Bail) squared structure factors, false otherwise
+      bool HasFhklObsSq() const;
+      /** Get the extracted structure factors modulus (squared), e.g. using the Le Bail method.
+      *
+      * Note that the number of reflections listed is limited to the evaluated ones,
+      *which is usually smaller than the H,K and L arrays.
+      *
+      * Raises an exception if this is not available.
+      */
+      const CrystVector_REAL& GetFhklObsSq() const;
    protected:
       virtual void CalcPowderPattern() const;
       virtual void CalcPowderPattern_FullDeriv(std::set<RefinablePar *> &vPar);