Changes in src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp [be21fa:f10b0c]

File:

• src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp (modified) (5 diffs)

src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp

@@ -56 +56 @@
 
   // select atoms and obtain zero dipole orientation
-  Formula DipoleFormula(params.DipoleFormula);
-  World::getInstance().setTime(params.timestepzero);
+  Formula DipoleFormula(params.DipoleFormula.get());
+  World::getInstance().setTime(params.timestepzero.get());
   World::getInstance().clearMoleculeSelection(); // TODO: This should be done in setTime or where molecules are re-done
   World::getInstance().selectAllMolecules(MoleculeByFormula(DipoleFormula));
@@ -71 +71 @@
       +toString(DipoleFormula)+" selects no atoms.");
   range<size_t> timesteps = getMaximumTrajectoryBounds(atoms);
-  ASSERT(params.timestepzero < timesteps.first,
+  ASSERT(params.timestepzero.get() < timesteps.first,
     "AnalysisDipoleAngularCorrelationAction::performCall() - time step zero "
-    +toString(params.timestepzero)+" is beyond trajectory range ("
+    +toString(params.timestepzero.get())+" is beyond trajectory range ("
     +toString(timesteps.first)+") of some atoms.");
-  for (size_t step = params.timestepzero; step < timesteps.first; ++step) {
+  for (size_t step = params.timestepzero.get(); step < timesteps.first; ++step) {
     // calculate dipoles relative to zero orientation
     DipoleAngularCorrelationMap *correlationmap = NULL;
@@ -87 +87 @@
     // output correlation map
     ofstream output;
-    std::string filename = params.outputname.string()+"."+stepname+".dat";
+    std::string filename = params.outputname.get().string()+"."+stepname+".dat";
     output.open(filename.c_str());
     OutputCorrelationMap<DipoleAngularCorrelationMap>(&output, correlationmap, OutputDipoleAngularCorrelation_Header, OutputDipoleAngularCorrelation_Value);
@@ -93 +93 @@
 
     // bin map
-    BinPairMap *binmap = BinData( correlationmap, params.BinWidth, params.BinStart, params.BinEnd );
+    BinPairMap *binmap = BinData( correlationmap, params.BinWidth.get(), params.BinStart.get(), params.BinEnd.get() );
 
     // free correlation map
@@ -100 +100 @@
     // output binned map
     ofstream binoutput;
-    std::string binfilename = params.binoutputname.string()+"."+stepname+".dat";
+    std::string binfilename = params.binoutputname.get().string()+"."+stepname+".dat";
     binoutput.open(binfilename.c_str());
     OutputCorrelationMap<BinPairMap> ( &binoutput, binmap, OutputCorrelation_Header, OutputCorrelation_Value );