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tim |
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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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* @file QuarticTorsionType.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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#ifndef TYPES_QUARTICTORSIONTYPE_HPP |
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#define TYPES_QUARTICTORSIONTYPE_HPP |
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#include "types/TorsionType.hpp" |
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namespace oopse { |
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/** |
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* @class QuarticTorsionType |
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* @todo document |
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*/ |
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class QuarticTorsionType : public TorsionType { |
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public: |
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QuarticTorsionType(double r0, double k4, double k3, double k2, double k1, double k0) |
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: TorsionType(), k4_(k4), k3_(k3), k2_(k2), k1_(k1), k0_(k0){ |
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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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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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virtual void calcForce(double cosPhi, double sinPhi, double& V, double& dVdPhi){ |
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double cosPhi2 = cosPhi * cosPhi; |
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double cosPhi3 = cosPhi2 * cosPhi; |
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double cosPhi4 = cosPhi3 * cosPhi; |
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V =k0_ + k1_ * cosPhi + k2_*cosPhi2 + k3_*cosPhi3 + k4_*cosPhi4; |
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dVdPhi = k1_ + 2.0*k2_ * cosPhi + 3.0 * k3_*cosPhi2 + 4.0*k4_*cosPhi3; |
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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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}//end namespace oopse |
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#endif //TYPES_QUADRATICTORSIONTYPE_HPP |
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