113 |
|
protected: |
114 |
|
vector<double> data; |
115 |
|
}; |
116 |
+ |
|
117 |
+ |
struct AtomInfo : public GenericData{ |
118 |
+ |
public: |
119 |
+ |
string AtomType; |
120 |
+ |
double pos[3]; |
121 |
+ |
double dipole[3]; |
122 |
+ |
}; |
123 |
+ |
|
124 |
+ |
class AtomData : public GenericData{ |
125 |
+ |
public: |
126 |
+ |
~AtomData(); |
127 |
+ |
void addAtomInfo(AtomInfo* info) {data.push_back(info);} |
128 |
+ |
void clearAllAtomInfo(); |
129 |
+ |
AtomInfo* beginAtomInfo(vector<AtomInfo*>::iterator& i){ |
130 |
+ |
i = data.begin(); |
131 |
+ |
return i != data.end()? *i : NULL; |
132 |
+ |
} |
133 |
+ |
AtomInfo* nextAtomInfo(vector<AtomInfo*>::iterator& i){ |
134 |
+ |
i++; |
135 |
+ |
return i != data.end()? *i: NULL; |
136 |
+ |
} |
137 |
+ |
vector<AtomInfo*> getData() {return data;} |
138 |
+ |
int getSize() {return data.size();} |
139 |
+ |
protected: |
140 |
+ |
vector<AtomInfo*> data; |
141 |
+ |
}; |
142 |
+ |
|
143 |
+ |
|
144 |
+ |
|
145 |
|
#endif |