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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 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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tim |
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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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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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tim |
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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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tim |
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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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