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Comparing trunk/OOPSE-3.0/src/visitors/AtomData.hpp (file contents):
Revision 1625 by tim, Thu Oct 21 16:22:01 2004 UTC vs.
Revision 1930 by gezelter, Wed Jan 12 22:41:40 2005 UTC

# Line 1 | Line 1
1 + /*
2 + * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3 + *
4 + * The University of Notre Dame grants you ("Licensee") a
5 + * non-exclusive, royalty free, license to use, modify and
6 + * redistribute this software in source and binary code form, provided
7 + * that the following conditions are met:
8 + *
9 + * 1. Acknowledgement of the program authors must be made in any
10 + *    publication of scientific results based in part on use of the
11 + *    program.  An acceptable form of acknowledgement is citation of
12 + *    the article in which the program was described (Matthew
13 + *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14 + *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15 + *    Parallel Simulation Engine for Molecular Dynamics,"
16 + *    J. Comput. Chem. 26, pp. 252-271 (2005))
17 + *
18 + * 2. Redistributions of source code must retain the above copyright
19 + *    notice, this list of conditions and the following disclaimer.
20 + *
21 + * 3. Redistributions in binary form must reproduce the above copyright
22 + *    notice, this list of conditions and the following disclaimer in the
23 + *    documentation and/or other materials provided with the
24 + *    distribution.
25 + *
26 + * This software is provided "AS IS," without a warranty of any
27 + * kind. All express or implied conditions, representations and
28 + * warranties, including any implied warranty of merchantability,
29 + * fitness for a particular purpose or non-infringement, are hereby
30 + * excluded.  The University of Notre Dame and its licensors shall not
31 + * be liable for any damages suffered by licensee as a result of
32 + * using, modifying or distributing the software or its
33 + * derivatives. In no event will the University of Notre Dame or its
34 + * licensors be liable for any lost revenue, profit or data, or for
35 + * direct, indirect, special, consequential, incidental or punitive
36 + * damages, however caused and regardless of the theory of liability,
37 + * arising out of the use of or inability to use software, even if the
38 + * University of Notre Dame has been advised of the possibility of
39 + * such damages.
40 + */
41 +
42   #ifndef VISITOR_ATOMDATA_HPP
43   #define VISITOR_ATOMDATA_HPP
44 + #include <string>
45 + #include <vector>
46 +
47   #include "utils/GenericData.hpp"
48 + #include "math/Vector3.hpp"
49  
5 – using namespace std;
6 –
50   namespace oopse {
51  
52   struct AtomInfo {
53 <  public:
54 <    string AtomType;
55 <    double pos[3];
13 <    double dipole[3];  
53 >    std::string AtomType;
54 >    Vector3d pos;
55 >    Vector3d dipole;  
56   };
57  
58   class AtomData : public GenericData{
59 <  public:
18 <    AtomData(const string& id = "ATOMDATA") : GenericData(id) {}
19 <    ~AtomData() {
20 <        vector<AtomInfo*>::iterator i;
21 <        AtomInfo* atomInfo;
59 >    public:
60  
61 <        for(atomInfo = beginAtomInfo(i); atomInfo; atomInfo  = nextAtomInfo(i))
24 <            delete atomInfo;
61 >        AtomData(const std::string& id = "ATOMDATA") : GenericData(id) {}
62  
63 <        data.clear();
64 <    }
65 <    void addAtomInfo(AtomInfo* info) {data.push_back(info);}
66 <    void clearAllAtomInfo();
67 <    AtomInfo* beginAtomInfo(vector<AtomInfo*>::iterator& i){
68 <      i = data.begin();
69 <      return i != data.end()? *i : NULL;
70 <    }
71 <    AtomInfo* nextAtomInfo(vector<AtomInfo*>::iterator& i){
72 <      ++i;
73 <      return i != data.end()? *i: NULL;
74 <    }
75 <    vector<AtomInfo*> getData() {return data;}
76 <    int getSize() {return data.size();}
77 <  protected:
78 <    vector<AtomInfo*> data;
63 >        ~AtomData() {
64 >            std::vector<AtomInfo*>::iterator i;
65 >            AtomInfo* atomInfo;
66 >
67 >            for(atomInfo = beginAtomInfo(i); atomInfo; atomInfo  = nextAtomInfo(i)) {
68 >                delete atomInfo;
69 >            }
70 >            data.clear();
71 >        }
72 >        
73 >        void addAtomInfo(AtomInfo* info) {data.push_back(info);}
74 >
75 >        void clearAllAtomInfo();
76 >
77 >        AtomInfo* beginAtomInfo(std::vector<AtomInfo*>::iterator& i){
78 >            i = data.begin();
79 >            return i != data.end()? *i : NULL;
80 >        }
81 >
82 >        AtomInfo* nextAtomInfo(std::vector<AtomInfo*>::iterator& i){
83 >            ++i;
84 >            return i != data.end()? *i: NULL;
85 >        }
86 >
87 >        std::vector<AtomInfo*> getData() {return data;}
88 >
89 >        int getSize() {return data.size();}
90 >
91 >    protected:
92 >
93 >        std::vector<AtomInfo*> data;
94   };
95  
96  

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