Updata cascade schemes.

src/module-Cascade-inc-computations.jl

@@ -126,9 +126,11 @@
                                       linesA::Array{AutoIonization.Line,1}, settings::DecayYield.Settings)
         # Identify the level key of the given level also in the lists of radiative and Auger lines
         level = outcome.level;    levelKey = LevelKey( LevelSymmetry(level.J, level.parity), level.index, level.energy, 0.)
+        @show levelKey
         similarKey = LevelKey();  rateR = 0.;    rateA = 0.;   NoPhotonLines = 0;   NoAugerLines = 0
         for  line in linesR
             compareKey = LevelKey( LevelSymmetry(line.initialLevel.J, line.initialLevel.parity), line.initialLevel.index, line.initialLevel.energy, 0.)
+            @show compareKey
             if   Basics.isSimilar(levelKey, compareKey, 1.0e-3)    println("** compareKey = $compareKey");   similarKey = deepcopy(compareKey)    end
         end
         if   similarKey == LevelKey()    error("No similar level found !")   end
@@ -369,7 +371,8 @@
                 if  rProbabilities[subsh] == 0.  continue    end
                 idy = Cascade.dumpGeant4Index(subsh)
                 sa  = "$idy            ";    sa = sa[1:13] * @sprintf("%.6e", rProbabilities[subsh])
-                en  = Defaults.convertUnits("energy: from atomic to eV", subshEnergies[subsh]) * 1.0e-6 ## energies in MeV
+                en  = subshEnergies[holeSubshell] - subshEnergies[subsh]
+                en  = Defaults.convertUnits("energy: from atomic to eV", en) * 1.0e-6 ## energies in MeV
                 sa  = sa * " " * @sprintf("%.6e", abs(en));     println(stream, sa)
             end
         end
@@ -408,7 +411,8 @@
                     if  aProbabilities[(subsha, subshb)] == 0.               continue    end
                     ida = Cascade.dumpGeant4Index(subsha);    idb = Cascade.dumpGeant4Index(subshb)
                     sa  = "$ida            $idb            ";    sa = sa[1:26] * @sprintf("%.6e", aProbabilities[(subsha, subshb)])
-                    en  = Defaults.convertUnits("energy: from atomic to eV", subshEnergies[subsha]) * 1.0e-6 ## energies in MeV
+                    en  = subshEnergies[holeSubshell] - subshEnergies[subsha] - subshEnergies[subshb]
+                    en  = Defaults.convertUnits("energy: from atomic to eV", en) * 1.0e-6 ## energies in MeV
                     sa  = sa * " " * @sprintf("%.6e", abs(en));     println(stream, sa)
                 end
             end

src/module-Cascade-inc-stepwise-decay.jl

@@ -68,7 +68,7 @@
                                                  "giving now rise to a total of $nt $(string(step.process)) decay lines." )   end      
         end
         #
-        data = Cascade.DecayData(linesR, linesA)
+        data = ( Cascade.Data{PhotoEmission.Line}(linesR), Cascade.Data{AutoIonization.Line}(linesA) )
     end
 
 

src/module-DecayYield.jl

@@ -115,13 +115,12 @@ module DecayYield
         wa = Cascade.Computation(Cascade.Computation(), name="photon lines", nuclearModel=nm, grid=grid, asfSettings=asfSettings, 
                                  scheme=Cascade.StepwiseDecayScheme([Radiative()], 0, Dict{Int64,Float64}(), 0, decayShells, Shell[], Shell[]),
                                  approach=cApproach, initialConfigs=initialConfigs)
-        @show wa
-        wb = perform(wa, output=true, outputToFile=false);   linesR = wb["decay line data:"].linesR
+        wb = perform(wa, output=true, outputToFile=false);   linesR = wb["decay line data:"][1].lines
         println("\nPerform a cascade computation for all (single-electron) Auger decay channels of the levels from the initial configurations:")
         wa = Cascade.Computation(Cascade.Computation(), name="Auger lines", nuclearModel=nm, grid=grid, asfSettings=asfSettings, 
                                  scheme=Cascade.StepwiseDecayScheme([Auger()], 1, Dict{Int64,Float64}(), 0, decayShells, Shell[], Shell[]),
                                  approach=cApproach, initialConfigs=initialConfigs)
-        wb = perform(wa, output=true, outputToFile=false);   linesA = wb["decay line data:"].linesA
+        wb = perform(wa, output=true, outputToFile=false);   linesA = wb["decay line data:"][2].lines
         #
         # Calculate all amplitudes and requested properties
         newOutcomes = DecayYield.Outcome[]