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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 PolynomialTorsionType.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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|
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#ifndef TYPES_POLYNOMIALBONDTYPE_HPP |
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#define TYPES_POLYNOMIALBONDTYPE_HPP |
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|
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namespace oopse { |
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|
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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 PolynomialTorsionType PolynomialTorsionType.hpp "types/PolynomialTorsionType.hpp" |
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* @todo documentation |
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*/ |
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class PolynomialTorsionType : public TorsionType{ |
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|
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public: |
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PolynomialTorsionType() {} |
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PolynomialTorsionType(double r0, const std::vector<int>& power, |
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const std::vector<double>& coeff) : BondType(r0){ |
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} |
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|
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void setCoefficient(int power, double coefficient) { |
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polynomial_.setCoefficient(power, coefficient); |
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} |
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|
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double getCoefficient(int power) { |
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return polynomial_.getCoefficient(power); |
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} |
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|
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virtual void calcForce(double cosPhi, double sinPhi, double& V, double& dVdPhi) { |
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V = polynomial_.evaluate(cosPhi); |
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double dVdcosPhi = polynomial_.evaluateDerivative(cosPhi); |
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dVdPhi = - dVdcosPhi * sinPhi; |
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} |
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|
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friend std::ostream& operator <<(std::ostream& os, PolynomialTorsionType& pbt); |
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|
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private: |
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|
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DoublePolynomial polynomial_; |
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}; |
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|
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std::ostream& operator <<(std::ostream& os, PolynomialTorsionType& ptt) { |
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typename DoublePolynomial::PolynomialIterator i; |
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|
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i = ptt.polynomial_.begin(); |
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|
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if (i == ptt.polynomial_.end()) { |
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os << "This Polynomial contains nothing" << std::endl; |
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return os; |
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} |
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|
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os << "This Polynomial contains below terms:" << std::endl; |
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|
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while(true){ |
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os << i->second << "*" << "(cosPhi)" << "^" << i->first; |
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|
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if (++i == ptt.polynomial_.end()) { |
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//if we reach the end of the polynomial pair, write out a newline and then escape the loop |
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os << std::endl; |
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break; |
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} else { |
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//otherwise, write out a "+" |
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os << " + "; |
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} |
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} |
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|
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os << std::endl; |
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return os; |
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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_POLYNOMIALBONDTYPE_HPP |
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