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#ifndef _CUTOFFGROUP_H_ |
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#define _CUTOFFGROUP_H_ |
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#ifndef PRIMITIVES_CUTOFFGROUP_HPP |
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#define PRIMITIVES_CUTOFFGROUP_HPP |
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#include "primitives/Atom.hpp" |
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#include "math/Vector3.hpp" |
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namespace oopse { |
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class CutoffGroup{ |
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public: |
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void addAtom(Atom* atom) {cutoffAtomList.push_back(atom);} |
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Atom* beginAtom(vector<Atom*>::iterator& i){ |
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Atom* beginAtom(std::vector<Atom*>::iterator& i){ |
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i = cutoffAtomList.begin(); |
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return i != cutoffAtomList.end()? *i : NULL; |
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} |
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Atom* nextAtom(vector<Atom*>::iterator& i){ |
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Atom* nextAtom(std::vector<Atom*>::iterator& i){ |
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i++; |
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return i != cutoffAtomList.end()? *i : NULL; |
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} |
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double getMass(){ |
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vector<Atom*>::iterator i; |
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std::vector<Atom*>::iterator i; |
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Atom* atom; |
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double mass; |
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return totalMass; |
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} |
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void getCOM(double com[3]){ |
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void getCOM(Vector3d& com){ |
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vector<Atom*>::iterator i; |
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std::vector<Atom*>::iterator i; |
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Atom* atom; |
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double pos[3]; |
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Vector3d pos; |
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double mass; |
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com[0] = 0; |
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int getGlobalIndex() {return globalIndex;} |
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void setGlobalIndex(int id) {this->globalIndex = id;} |
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private: |
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vector<Atom*> cutoffAtomList; |
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std::vector<Atom*> cutoffAtomList; |
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bool haveTotalMass; |
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double totalMass; |
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int globalIndex; |
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}; |
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#endif |
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}//end namespace oopse |
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#endif //PRIMITIVES_CUTOFFGROUP_HPP |
