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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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* @file TorsionType.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_CHARMMTORSIONTYPE_HPP |
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#define TYPES_CHARMMTORSIONTYPE_HPP |
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#include <algorithm> |
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#include <cassert> |
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#include <iostream> |
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#include <vector> |
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#include "types/TorsionType.hpp" |
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namespace oopse { |
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struct CharmmTorsionParameter { |
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double kchi; |
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int n; |
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double delta; |
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}; |
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|
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class SamePeriodicityFunctor { |
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public: |
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SamePeriodicityFunctor(int n) : n_(n) {} |
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bool operator()(CharmmTorsionParameter p) { |
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return p.n == n_; |
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} |
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private: |
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int n_; |
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}; |
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/** |
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* @class CharmmTorsionType CharmmTorsionType.hpp "types/CharmmTorsionType.hpp" |
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*/ |
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class CharmmTorsionType : public TorsionType{ |
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public: |
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void setCharmmTorsionParameter(CharmmTorsionParameter param) { |
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assert(param.n >= 0 && param.n < 6); |
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std::vector<CharmmTorsionParameter>::iterator i ; |
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i = std::find_if(parameter_.begin(), parameter_.end(), SamePeriodicityFunctor(param.n)); |
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if (i != parameter_.end()) { |
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std::cerr << "a parameter set with " << param.n <<" is already there" << std::endl; |
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} else { |
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parameter_.push_back(param); |
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} |
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} |
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void setCharmmTorsionParameter(double kchi, int n, double delta) { |
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CharmmTorsionParameter param; |
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param.kchi = kchi; |
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param.n = n; |
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param.delta = delta; |
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setCharmmTorsionParameter(param); |
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} |
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virtual void calcForce(double cosPhi, double sinPhi, double& V, double& dVdPhi); |
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private: |
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std::vector<CharmmTorsionParameter> parameter_; |
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}; |
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} //end namespace oopse |
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#endif //TYPES_CHARMMTORSIONTYPE_HPP |
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