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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) {cutoffAtomList.push_back(atom);}
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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[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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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 |
