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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 3. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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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) : atom1_(atom1), atom2_(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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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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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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|
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} //end namespace oopse |
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#endif //PRIMITIVES_BOND_HPP |
