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root/OpenMD/trunk/src/visitors/AtomData.hpp
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Comparing trunk/src/visitors/AtomData.hpp (file contents):
Revision 407 by gezelter, Tue Mar 8 21:07:49 2005 UTC vs.
Revision 1219 by xsun, Wed Jan 23 21:23:32 2008 UTC

# Line 1 | Line 1
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
# Line 49 | Line 49 | namespace oopse {
49  
50   namespace oopse {
51  
52 < struct AtomInfo {
52 >  struct AtomInfo {
53 >    AtomInfo() : hasCharge(false), hasVector(false) {}
54 >
55      std::string atomTypeName;
56      Vector3d pos;
57      Vector3d dipole;  
58 < };
58 >    RealType charge;
59 >    bool hasCharge;
60 >    bool hasVector;
61 >  };
62  
63 < class AtomData : public GenericData{
64 <    public:
63 >  class AtomData : public GenericData{
64 >  public:
65  
66 <        AtomData(const std::string& id = "ATOMDATA") : GenericData(id) {}
66 >    AtomData(const std::string& id = "ATOMDATA") : GenericData(id) {}
67  
68 <        ~AtomData() {
69 <            std::vector<AtomInfo*>::iterator i;
70 <            AtomInfo* atomInfo;
68 >    ~AtomData() {
69 >      std::vector<AtomInfo*>::iterator i;
70 >      AtomInfo* atomInfo;
71  
72 <            for(atomInfo = beginAtomInfo(i); atomInfo; atomInfo  = nextAtomInfo(i)) {
73 <                delete atomInfo;
74 <            }
75 <            data.clear();
76 <        }
72 >      for(atomInfo = beginAtomInfo(i); atomInfo; atomInfo  = nextAtomInfo(i)) {
73 >        delete atomInfo;
74 >      }
75 >      data.clear();
76 >    }
77          
78 <        void addAtomInfo(AtomInfo* info) {data.push_back(info);}
78 >    void addAtomInfo(AtomInfo* info) {data.push_back(info);}
79  
80 <        void clearAllAtomInfo();
80 >    void clearAllAtomInfo();
81  
82 <        AtomInfo* beginAtomInfo(std::vector<AtomInfo*>::iterator& i){
83 <            i = data.begin();
84 <            return i != data.end()? *i : NULL;
85 <        }
82 >    AtomInfo* beginAtomInfo(std::vector<AtomInfo*>::iterator& i){
83 >      i = data.begin();
84 >      return i != data.end()? *i : NULL;
85 >    }
86  
87 <        AtomInfo* nextAtomInfo(std::vector<AtomInfo*>::iterator& i){
88 <            ++i;
89 <            return i != data.end()? *i: NULL;
90 <        }
87 >    AtomInfo* nextAtomInfo(std::vector<AtomInfo*>::iterator& i){
88 >      ++i;
89 >      return i != data.end()? *i: NULL;
90 >    }
91  
92 <        std::vector<AtomInfo*> getData() {return data;}
92 >    std::vector<AtomInfo*> getData() {return data;}
93  
94 <        int getSize() {return data.size();}
94 >    int getSize() {return data.size();}
95  
96 <    protected:
96 >  protected:
97  
98 <        std::vector<AtomInfo*> data;
99 < };
98 >    std::vector<AtomInfo*> data;
99 >  };
100  
101  
102   }

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