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tim |
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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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CutoffGroup() { |
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haveTotalMass = false; |
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totalMass = 0.0; |
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} |
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void addAtom(Atom *atom) { |
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cutoffAtomList.push_back(atom); |
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} |
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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(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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std::vector<Atom *>::iterator i; |
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Atom * atom; |
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double mass; |
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if (!haveTotalMass) { |
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totalMass = 0; |
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for(atom = beginAtom(i); atom != NULL; atom = nextAtom(i)) { |
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mass = atom->getMass(); |
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totalMass += mass; |
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} |
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haveTotalMass = true; |
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} |
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return totalMass; |
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} |
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void getCOM(Vector3d & com) { |
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std::vector<Atom *>::iterator i; |
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Atom * atom; |
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Vector3d pos; |
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double mass; |
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com[0] = 0; |
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com[1] = 0; |
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com[2] = 0; |
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totalMass = getMass(); |
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if (cutoffAtomList.size() == 1) { |
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com = beginAtom(i)->getPos(); |
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} else { |
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for(atom = beginAtom(i); atom != NULL; atom = nextAtom(i)) { |
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mass = atom->getMass(); |
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pos = atom->getPos(); |
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com += pos * mass; |
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} |
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com /= totalMass; |
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} |
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} |
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int getNumAtom() { |
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return cutoffAtomList.size(); |
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} |
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int getGlobalIndex() { |
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return globalIndex; |
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} |
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void setGlobalIndex(int id) { |
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this->globalIndex = id; |
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} |
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private: |
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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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} //end namespace oopse |
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#endif //PRIMITIVES_CUTOFFGROUP_HPP |
