| 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 |