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#include <iostream> |
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#include <vector> |
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using namespace std; |
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class TFrame |
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{ |
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protected: |
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int _numAtom; |
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int _numPseudo; |
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|
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vector<float> _coor; |
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vector<float> _velo; |
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vector<float> _force; |
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map<string, float> _energy; |
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map<string, > _extra; |
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public: |
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float _boxLen[3]; |
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float _alpha; |
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float _beta; |
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float _gamma; |
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int GetNumAtom() { return _numAtom;} |
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float * GetNumPseudo() { return _numPseudo;} |
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float * GetEnergy(string energyName); |
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vector<float> *GetCoor(); |
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vector<float> *GetVelo(); |
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vector<float> *GetForce(); |
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map<string, float> *GetEnergy(); |
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void SetNumAtom(int numAtom) { return _numAtom = numAtom;} |
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void Reserve(int numAtom); |
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TFrame(TFrame &frame); |
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~TFrame(); |
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}; |