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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 QuadraticBondType.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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#ifndef TYPES_QUADRATICBONDTYPE_HPP |
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#define TYPES_QUADRATICBONDTYPE_HPP |
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|
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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 QuadraticBondType |
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* @todo document |
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*/ |
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class QuadraticBondType : public BondType { |
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|
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public: |
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|
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|
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QuadraticBondType(double r0, double k4, double k3, double k2, double k1, double k0) |
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: BondType(r0), k4_(k4), k3_(k3), k2_(k2), k1_(k1), k0_(k0){ |
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} |
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|
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void setForceConstant(double k4, double k3, double k2, double k1, double k0) { |
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k4_ = k4; |
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k3_ = k3; |
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k2_ = k2; |
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k1_ = k1; |
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k0_ = k0; |
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|
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} |
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|
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void getForceConstant(double& k4, double& k3, double& k2, double& k1, double& k0) { |
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k4 = k4_; |
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k3 = k3_; |
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k2 = k2_; |
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k1 = k1_; |
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k0 = k0_ |
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} |
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|
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virtual void calcForce(double r, double& V, double& dVdr) { |
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double dr = r- r0; |
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double dr2 = dr * dr; |
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double dr3 = dr2 * dr; |
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double dr4 = dr3 * dr; |
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|
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V =k0_ + k1_ * dr + k2_*dr2 + k3_*dr3 + k4_*dr4; |
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dVdr = k1_ + 2.0*k2_ * dr + 3.0 * k3_*dr2 + 4.0*k4_*dr3; |
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} |
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|
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private: |
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double k4_; |
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double k3_; |
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double k2_; |
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double k1_; |
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double k0_; |
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|
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}; |
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|
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}//end namespace oopse |
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#endif //TYPES_QUADRATICBONDTYPE_HPP |
