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#include "types/BondType.hpp" |
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namespace oopse { |
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class Bond { |
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public: |
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Bond(Atom* atom1, Atom* atom2, BondType* bt) : atom1_(atom1), atom2_(atom2), bondType_(bt) {} |
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> |
Bond(Atom* atom1, Atom* atom2, BondType* bt) : atom1_(atom1), |
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atom2_(atom2), |
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bondType_(bt) {} |
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virtual ~Bond() {} |
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void calcForce() { |
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double len; |
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double dvdr; |
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RealType len; |
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RealType dvdr; |
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Vector3d r12; |
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Vector3d force; |
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r12 = atom2_->getPos() - atom1_->getPos(); |
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len = r12.length(); |
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bondType_->calcForce(len, potential_, dvdr); |
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force = r12 * (-dvdr / len); |
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atom1_->addFrc(-force); |
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atom2_->addFrc(force); |
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} |
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double getPotential() { |
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> |
RealType getPotential() { |
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return potential_; |
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} |
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> |
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Atom* getAtomA() { |
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return atom1_; |
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} |
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> |
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Atom* getAtomB() { |
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return atom2_; |
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} |
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> |
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BondType* getBondType() { |
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return bondType_; |
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} |
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> |
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private: |
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double potential_; |
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> |
RealType potential_; |
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Atom* atom1_; |
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Atom* atom2_; |
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BondType* bondType_; /**< bond type */ |
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}; |
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– |
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– |
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– |
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} //end namespace oopse |
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#endif //PRIMITIVES_BOND_HPP |
