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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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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 3. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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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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#include "math/Polynomial.hpp" |
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#include "types/TorsionType.hpp" |
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|
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namespace oopse { |
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|
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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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|
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RealType getCoefficient(int power) { |
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return polynomial_.getCoefficient(power); |
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} |
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|
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void addCoefficient(int power, RealType coefficient) { |
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polynomial_.addCoefficient(power, coefficient); |
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} |
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|
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void setCoefficient(int power, RealType coefficient) { |
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polynomial_.setCoefficient(power, coefficient); |
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} |
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|
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void setPolynomial(const DoublePolynomial& p) { |
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polynomial_ = p; |
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} |
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|
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virtual void calcForce(RealType cosPhi, RealType& V, RealType& dVdCosPhi) { |
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V = polynomial_.evaluate(cosPhi); |
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dVdCosPhi = polynomial_.evaluateDerivative(cosPhi); |
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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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/* |
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std::ostream& operator <<(std::ostream& os, PolynomialTorsionType& ptt) { |
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DoublePolynomial::const_iterator 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 |
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//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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