--- trunk/OOPSE-3.0/src/visitors/AtomData.hpp	2004/10/21 16:22:01	1625
+++ trunk/OOPSE-3.0/src/visitors/AtomData.hpp	2005/01/12 22:41:40	1930
@@ -1,44 +1,96 @@
+ /*
+ * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
+ *
+ * The University of Notre Dame grants you ("Licensee") a
+ * non-exclusive, royalty free, license to use, modify and
+ * redistribute this software in source and binary code form, provided
+ * that the following conditions are met:
+ *
+ * 1. Acknowledgement of the program authors must be made in any
+ *    publication of scientific results based in part on use of the
+ *    program.  An acceptable form of acknowledgement is citation of
+ *    the article in which the program was described (Matthew
+ *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
+ *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
+ *    Parallel Simulation Engine for Molecular Dynamics,"
+ *    J. Comput. Chem. 26, pp. 252-271 (2005))
+ *
+ * 2. Redistributions of source code must retain the above copyright
+ *    notice, this list of conditions and the following disclaimer.
+ *
+ * 3. Redistributions in binary form must reproduce the above copyright
+ *    notice, this list of conditions and the following disclaimer in the
+ *    documentation and/or other materials provided with the
+ *    distribution.
+ *
+ * This software is provided "AS IS," without a warranty of any
+ * kind. All express or implied conditions, representations and
+ * warranties, including any implied warranty of merchantability,
+ * fitness for a particular purpose or non-infringement, are hereby
+ * excluded.  The University of Notre Dame and its licensors shall not
+ * be liable for any damages suffered by licensee as a result of
+ * using, modifying or distributing the software or its
+ * derivatives. In no event will the University of Notre Dame or its
+ * licensors be liable for any lost revenue, profit or data, or for
+ * direct, indirect, special, consequential, incidental or punitive
+ * damages, however caused and regardless of the theory of liability,
+ * arising out of the use of or inability to use software, even if the
+ * University of Notre Dame has been advised of the possibility of
+ * such damages.
+ */
+ 
 #ifndef VISITOR_ATOMDATA_HPP
 #define VISITOR_ATOMDATA_HPP
+#include <string>
+#include <vector>
+
 #include "utils/GenericData.hpp"
+#include "math/Vector3.hpp"
 
-using namespace std;
-
 namespace oopse {
 
 struct AtomInfo {
-  public:
-    string AtomType;
-    double pos[3];
-    double dipole[3];  
+    std::string AtomType;
+    Vector3d pos;
+    Vector3d dipole;  
 };
 
 class AtomData : public GenericData{
-  public:
-    AtomData(const string& id = "ATOMDATA") : GenericData(id) {}
-    ~AtomData() {
-        vector<AtomInfo*>::iterator i;
-        AtomInfo* atomInfo;
+    public:
 
-        for(atomInfo = beginAtomInfo(i); atomInfo; atomInfo  = nextAtomInfo(i))
-            delete atomInfo;
+        AtomData(const std::string& id = "ATOMDATA") : GenericData(id) {}
 
-        data.clear();
-    }
-    void addAtomInfo(AtomInfo* info) {data.push_back(info);}
-    void clearAllAtomInfo();
-    AtomInfo* beginAtomInfo(vector<AtomInfo*>::iterator& i){
-      i = data.begin();
-      return i != data.end()? *i : NULL;
-    }
-    AtomInfo* nextAtomInfo(vector<AtomInfo*>::iterator& i){
-      ++i;
-      return i != data.end()? *i: NULL;
-    }
-    vector<AtomInfo*> getData() {return data;}
-    int getSize() {return data.size();}
-  protected:
-    vector<AtomInfo*> data;
+        ~AtomData() {
+            std::vector<AtomInfo*>::iterator i;
+            AtomInfo* atomInfo;
+
+            for(atomInfo = beginAtomInfo(i); atomInfo; atomInfo  = nextAtomInfo(i)) {
+                delete atomInfo;
+            }
+            data.clear();
+        }
+        
+        void addAtomInfo(AtomInfo* info) {data.push_back(info);}
+
+        void clearAllAtomInfo();
+
+        AtomInfo* beginAtomInfo(std::vector<AtomInfo*>::iterator& i){
+            i = data.begin();
+            return i != data.end()? *i : NULL;
+        }
+
+        AtomInfo* nextAtomInfo(std::vector<AtomInfo*>::iterator& i){
+            ++i;
+            return i != data.end()? *i: NULL;
+        }
+
+        std::vector<AtomInfo*> getData() {return data;}
+
+        int getSize() {return data.size();}
+
+    protected:
+
+        std::vector<AtomInfo*> data;
 };