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/* |
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* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project |
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* |
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* Contact: oopse@oopse.org |
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* |
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* This program is free software; you can redistribute it and/or |
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* modify it under the terms of the GNU Lesser General Public License |
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* as published by the Free Software Foundation; either version 2.1 |
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* of the License, or (at your option) any later version. |
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* All we ask is that proper credit is given for our work, which includes |
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* - but is not limited to - adding the above copyright notice to the beginning |
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* of your source code files, and to any copyright notice that you may distribute |
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* with programs based on this work. |
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* |
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* This program is distributed in the hope that it will be useful, |
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* but WITHOUT ANY WARRANTY; without even the implied warranty of |
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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* GNU Lesser General Public License for more details. |
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* |
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* You should have received a copy of the GNU Lesser General Public License |
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* along with this program; if not, write to the Free Software |
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* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. |
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* |
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*/ |
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|
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/** |
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* @file Bond.hpp |
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* @author tlin |
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* @date 11/01/2004 |
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* @version 1.0 |
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*/ |
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|
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|
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#ifndef PRIMITIVES_BOND_HPP |
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#define PRIMITIVES_BOND_HPP |
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|
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#include "primitives/Atom.hpp" |
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#include "types/BondType.hpp" |
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|
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namespace oopse { |
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|
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class Bond { |
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public: |
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Bond(Atom* atom1, Atom* atom2, BondType* bt); |
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|
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void calcForce() { |
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double len; |
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double dvdr; |
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Vector3d r12; |
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Vector3d force; |
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|
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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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|
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force = r12 * (-dvdr / len); |
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|
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atom1_->addFrc(force); |
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atom2_->addFrc(-force); |
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} |
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|
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double getPotential() { |
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return potential_; |
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} |
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|
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private: |
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|
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BondType* bondType_; /**< bond type */ |
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Atom* atom1_; |
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Atom* atom2_; |
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double potential_; |
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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 |
