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tim |
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#ifndef VISITOR_ATOMDATA_HPP |
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#define VISITOR_ATOMDATA_HPP |
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#include "utils/GenericData.hpp" |
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using namespace std; |
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namespace oopse { |
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struct AtomInfo { |
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public: |
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string AtomType; |
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double pos[3]; |
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double dipole[3]; |
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}; |
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class AtomData : public GenericData{ |
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public: |
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AtomData(const string& id = "ATOMDATA") : GenericData(id) {} |
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~AtomData() { |
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vector<AtomInfo*>::iterator i; |
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AtomInfo* atomInfo; |
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for(atomInfo = beginAtomInfo(i); atomInfo; atomInfo = nextAtomInfo(i)) |
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delete atomInfo; |
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data.clear(); |
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} |
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void addAtomInfo(AtomInfo* info) {data.push_back(info);} |
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void clearAllAtomInfo(); |
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AtomInfo* beginAtomInfo(vector<AtomInfo*>::iterator& i){ |
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i = data.begin(); |
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return i != data.end()? *i : NULL; |
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} |
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AtomInfo* nextAtomInfo(vector<AtomInfo*>::iterator& i){ |
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++i; |
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return i != data.end()? *i: NULL; |
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} |
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vector<AtomInfo*> getData() {return data;} |
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int getSize() {return data.size();} |
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protected: |
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vector<AtomInfo*> data; |
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}; |
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} |
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#endif //VISITOR_ATOMDATA_HPP |
