Changes in src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp [be21fa:f10b0c]

File:

• src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (modified) (3 diffs)

src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp

@@ -46 +46 @@
 /** =========== define the function ====================== */
 Action::state_ptr MoleculeFillVoidWithMoleculeAction::performCall() {
-  if (!boost::filesystem::exists(params.fillername)) {
-    ELOG(1, "File with filler molecule " << params.fillername << " does not exist!");
+  if (!boost::filesystem::exists(params.fillername.get())) {
+    ELOG(1, "File with filler molecule " << params.fillername.get() << " does not exist!");
     return Action::failure;
   }
 
   LOG(1, "INFO: Filling Box with water molecules, "
-      << " minimum distance to molecules" << params.boundary
-      << ", random atom displacement " << params.RandAtomDisplacement
-      << ", random molecule displacement " << params.RandMoleculeDisplacement
-      << ", distances between fillers (" << params.distances[0] << "," << params.distances[1] << "," << params.distances[2]
-      << "), MinDistance " << params.MinDistance
-      << ", DoRotate " << params.DoRotate << ".");
+      << " minimum distance to molecules" << params.boundary.get()
+      << ", random atom displacement " << params.RandAtomDisplacement.get()
+      << ", random molecule displacement " << params.RandMoleculeDisplacement.get()
+      << ", distances between fillers (" << params.distances.get()[0] << "," << params.distances.get()[1] << "," << params.distances.get()[2]
+      << "), MinDistance " << params.MinDistance.get()
+      << ", DoRotate " << params.DoRotate.get() << ".");
   // construct water molecule
   std::vector<molecule *> presentmolecules = World::getInstance().getAllMolecules();
 //  LOG(0, presentmolecules.size() << " molecules initially are present.");
-  std::string FilenameSuffix = params.fillername.string().substr(params.fillername.string().find_last_of('.')+1, params.fillername.string().length());
+  std::string FilenameSuffix = params.fillername.get().string().substr(params.fillername.get().string().find_last_of('.')+1, params.fillername.get().string().length());
   ifstream input;
-  input.open(params.fillername.string().c_str());
+  input.open(params.fillername.get().string().c_str());
   ParserTypes type = FormatParserStorage::getInstance().getTypeFromSuffix(FilenameSuffix);
   FormatParserInterface &parser = FormatParserStorage::getInstance().get(type);
@@ -72 +72 @@
   ASSERT(filler != NULL,
       "MoleculeFillVoidWithMoleculeAction::performCall() - no last molecule found, nothing parsed?.");
-  filler->SetNameFromFilename(params.fillername.string().c_str());
+  filler->SetNameFromFilename(params.fillername.get().string().c_str());
   World::AtomComposite Set = filler->getAtomSet();
   World::getInstance().getBondGraph()->CreateAdjacency(Set);
@@ -79 +79 @@
   double distance[NDIM];
   for (int i=0;i<NDIM;i++)
-    distance[i] = params.distances[i];
+    distance[i] = params.distances.get()[i];
   FillVoidWithMolecule(
       filler,
       *(World::getInstance().getConfig()),
       distance,
-      params.boundary,
-      params.RandAtomDisplacement,
-      params.RandMoleculeDisplacement,
-      params.MinDistance,
-      params.DoRotate);
+      params.boundary.get(),
+      params.RandAtomDisplacement.get(),
+      params.RandMoleculeDisplacement.get(),
+      params.MinDistance.get(),
+      params.DoRotate.get());
 
   // generate list of newly created molecules