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gezelter |
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#ifndef _CUTOFFGROUP_H_ |
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#define _CUTOFFGROUP_H_ |
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tim |
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#include "primitives/Atom.hpp" |
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gezelter |
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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) {cutoffAtomList.push_back(atom);} |
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Atom* beginAtom(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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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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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(double com[3]){ |
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vector<Atom*>::iterator i; |
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Atom* atom; |
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double pos[3]; |
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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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beginAtom(i)->getPos(com); |
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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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atom->getPos(pos); |
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com[0] += pos[0] * mass; |
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com[1] += pos[1] * mass; |
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com[2] += pos[2] * mass; |
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} |
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com[0] /= totalMass; |
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com[1] /= totalMass; |
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com[2] /= totalMass; |
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} |
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} |
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int getNumAtom() {return cutoffAtomList.size();} |
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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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bool haveTotalMass; |
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double totalMass; |
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int globalIndex; |
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}; |
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#endif |
