Changes in src/Actions/ParserAction/LoadXyzAction.cpp [bcf653:952f38]

File:

• src/Actions/ParserAction/LoadXyzAction.cpp (modified) (3 diffs)

src/Actions/ParserAction/LoadXyzAction.cpp

@@ -1 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
 /*
  * LoadXyzAction.cpp
@@ -12 +5 @@
  *      Author: heber
  */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
 
 #include "Helpers/MemDebug.hpp"
@@ -86 +74 @@
   input.open(filename.c_str());
   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 = World::getInstance().createMolecule();
+        molecules->insert(mol);
+        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);