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/* |
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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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namespace oopse { |
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/** |
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* @class PolynomialBondType PolynomialBondType.hpp "types/PolynomialBondType.hpp" |
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* @todo documentation |
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*/ |
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class PolynomialBondType : public BondType{ |
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/** |
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* @class PolynomialBondType PolynomialBondType.hpp "types/PolynomialBondType.hpp" |
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* @todo documentation |
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*/ |
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class PolynomialBondType : public BondType{ |
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public: |
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PolynomialBondType(double r0) : BondType(r0) {} |
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public: |
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PolynomialBondType(double r0) : BondType(r0) {} |
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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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void setCoefficient(int power, double coefficient) { |
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polynomial_.setCoefficient(power, coefficient); |
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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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double getCoefficient(int power) { |
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return polynomial_.getCoefficient(power); |
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} |
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void calcForce(double r, double & V, double & dVdr) { |
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double delta = r - r0; |
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V = polynomial_.evaluate(delta); |
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dVdr = polynomial_.evaluateDerivative(delta); |
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void calcForce(double r, double & V, double & dVdr) { |
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double delta = r - r0; |
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V = polynomial_.evaluate(delta); |
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dVdr = polynomial_.evaluateDerivative(delta); |
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} |
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} |
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friend std::ostream& operator <<(std::ostream& os, PolynomialBondType& pbt); |
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friend std::ostream& operator <<(std::ostream& os, PolynomialBondType& pbt); |
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private: |
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private: |
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DoublePolynomial polynomial_; |
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}; |
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DoublePolynomial polynomial_; |
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}; |
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std::ostream& operator <<(std::ostream& os, PolynomialBondType& pbt) { |
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DoublePolynomial::const_iterator i; |
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std::ostream& operator <<(std::ostream& os, PolynomialBondType& pbt) { |
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DoublePolynomial::const_iterator i; |
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i = pbt.polynomial_.begin(); |
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if (i == pbt.polynomial_.end()) { |
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os << "This PolynomialBondType contains nothing" << std::endl; |
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return os; |
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os << "This PolynomialBondType contains nothing" << std::endl; |
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return os; |
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} |
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os << "This PolynomialBondType contains below terms:" << std::endl; |
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while(true){ |
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os << i->second << "*" << "(r - " << pbt.getEquilibriumBondLength() << ")" << "^" << i->first; |
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os << i->second << "*" << "(r - " << pbt.getEquilibriumBondLength() << ")" << "^" << i->first; |
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if (++i == pbt.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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if (++i == pbt.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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return os; |
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} |
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} |
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} //end namespace oopse |
