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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 OplsTorsionType.hpp |
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* @author teng lin |
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* @date 11/16/2004 |
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* @version 1.0 |
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*/ |
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#ifndef TYPES_POLYNOMIALBONDTYPE_HPP |
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#define TYPES_POLYNOMIALBONDTYPE_HPP |
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namespace oopse { |
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#include "math/Polynomial.hpp" |
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#include "types/TorsionType.hpp" |
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/** |
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* @class OplsTorsionType OplsTorsionType.hpp "types/OplsTorsionType.hpp" |
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* @todo documentation |
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*/ |
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class OplsTorsionType : public PolynomialTorsionType{ |
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public: |
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OplsTorsionType(double v0, double v1, double v2, double v3) : PolynomialTorsionType(){ |
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//convert OPLS Torsion Type to Polynomial Torsion type |
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double c0 = v0 + v2 + 0.5*(v1 + v3); |
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double c1 = 0.5 *(3*v3- v1); |
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double c2 = -v2; |
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double c3 = -2.0* v3; |
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setCoefficient(0, c0); |
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setCoefficient(1, c1); |
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setCoefficient(2, c2); |
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setCoefficient(3, c3); |
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} |
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friend std::ostream& operator <<(std::ostream& os, OplsTorsionType& ott); |
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private: |
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double v0_; |
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double v1_; |
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double v2_; |
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double v3_; |
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}; |
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std::ostream& operator <<(std::ostream& os, OplsTorsionType& ott) { |
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os << "This OplsTorsionType has below form:" << std::endl; |
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os << ott.v0_ << " + " |
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<< ott.v1_ << "/2*(1+cos(Omega))" << " + " |
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<< ott.v2_ << "/2*(1-cos(2*Omega))" << " + " |
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<< ott.v3_ << "/2*(1+cos(3*Omega))" << std::endl; |
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return os; |
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} |
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} //end namespace oopse |
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#endif //TYPES_POLYNOMIALBONDTYPE_HPP |
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