Changes in src/Actions/ParserAction/LoadXyzAction.cpp [112b09:a1e929]

File:

• src/Actions/ParserAction/LoadXyzAction.cpp (modified) (4 diffs)

src/Actions/ParserAction/LoadXyzAction.cpp

@@ -8 +8 @@
 #include "Helpers/MemDebug.hpp"
 
+using namespace std;
+
 #include "Actions/ParserAction/LoadXyzAction.hpp"
 #include "Parser/XyzParser.hpp"
 
 #include <iostream>
+#include <set>
 #include <string>
+#include <vector>
 
-using namespace std;
 
 #include "UIElements/UIFactory.hpp"
@@ -21 +24 @@
 
 #include "atom.hpp"
+#include "log.hpp"
 #include "molecule.hpp"
+#include "verbose.hpp"
+#include "World.hpp"
 
 /****** ParserLoadXyzAction *****/
@@ -37 +43 @@
 //};
 
-const char ParserLoadXyzAction::NAME[] = "LoadXyz";
+const char ParserLoadXyzAction::NAME[] = "parse-xyz";
 
 ParserLoadXyzAction::ParserLoadXyzAction() :
@@ -48 +54 @@
 Action::state_ptr ParserLoadXyzAction::performCall() {
   string filename;
-  XyzParser parser;
   Dialog *dialog = UIFactory::getInstance().makeDialog();
 
-  dialog->queryString("filename",&filename, "Filename of the xyz file");
+  dialog->queryString(NAME,&filename, NAME);
 
   if(dialog->display()) {
+    DoLog(1) && (Log() << Verbose(1) << "Parsing xyz file for new atoms." << endl);
     // parse xyz file
     ifstream input;
     input.open(filename.c_str());
-    if (!input.fail())
+    if (!input.fail()) {
+      // TODO: Remove the insertion into molecule when saving does not depend on them anymore. Also, remove molecule.hpp include
+      set <atom*> UniqueList;
+      {
+        vector<atom *> ListBefore = World::getInstance().getAllAtoms();
+        for (vector<atom *>::iterator runner = ListBefore.begin();runner != ListBefore.end(); ++runner)
+          UniqueList.insert(*runner);
+      }
+      XyzParser parser; // briefly instantiate a parser which is removed at end of focus
       parser.load(&input);
+      {
+        vector<atom *> ListAfter = World::getInstance().getAllAtoms();
+        pair< set<atom *>::iterator, bool > Inserter;
+        if (UniqueList.size() != ListAfter.size()) { // only create if new atoms have been parsed
+          MoleculeListClass *molecules = World::getInstance().getMolecules();
+          molecule *mol= NULL;
+          if (molecules->ListOfMolecules.empty()) {
+            mol = World::getInstance().createMolecule();
+            molecules->insert(mol);
+          } else {
+            mol = *(molecules->ListOfMolecules.begin());
+          }
+          for (vector<atom *>::iterator runner = ListAfter.begin(); runner != ListAfter.end(); ++runner) {
+            Inserter = UniqueList.insert(*runner);
+            if (Inserter.second) { // if not present, then new (just parsed) atom, add ...
+              cout << "Adding new atom " << **runner << " to new mol." << endl;
+              mol->AddAtom(*runner);
+            }
+          }
+          mol->doCountAtoms();
+        } else {
+          cout << "No atoms parsed?" << endl;
+        }
+      }
+    } else {
+      DoeLog(1) && (eLog() << Verbose(1) << "Could not open file " << filename << "." << endl);
+    }
     input.close();
   }