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#ifndef VISITOR_ATOMDATA_HPP |
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#define VISITOR_ATOMDATA_HPP |
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#include <string> |
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#include <vector> |
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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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std::string AtomType; |
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double pos[3]; |
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double dipole[3]; |
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}; |
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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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std::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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++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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std::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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std::vector<AtomInfo*> data; |
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}; |
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