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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 ForceField.hpp |
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* @author tlin |
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* @date 11/04/2004 |
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* @time 22:51am |
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* @version 1.0 |
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*/ |
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|
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#ifndef USETHEFORCE_FORCEFIELD_HPP |
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#define USETHEFORCE_FORCEFIELD_HPP |
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|
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#define MK_STR(s) # s |
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#define STR_DEFINE(t, s) t = MK_STR(s) |
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|
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#include <string> |
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#include <utility> |
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|
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#include "io/basic_ifstrstream.hpp" |
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#include "utils/TypeContainer.hpp" |
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#include "types/AtomType.hpp" |
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#include "types/BondType.hpp" |
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#include "types/BendType.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 ForceField ForceField.hpp ''UseTheForce/ForceField.hpp" |
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* @brief |
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*/ |
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class ForceField{ |
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|
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public: |
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|
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typedef TypeContainer<AtomType, 1> AtomTypeContainer; |
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typedef TypeContainer<BondType, 2> BondTypeContainer; |
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typedef TypeContainer<BendType, 3> BendTypeContainer; |
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typedef TypeContainer<TorsionType, 4> TorsionTypeContainer; |
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|
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ForceField(); |
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|
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virtual ~ForceField(){} |
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|
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std::string getForceFieldFileName() { |
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return forceFieldFileName_; |
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} |
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|
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void setForceFieldFileName(const std::string& filename) { |
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forceFieldFileName_ = filename; |
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} |
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|
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virtual void parse(const std::string& filename) = 0; |
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|
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AtomType* getAtomType(const std::string &at); |
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BondType* getBondType(const std::string &at1, const std::string &at2); |
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BendType* getBendType(const std::string &at1, const std::string &at2, |
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const std::string &at3); |
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TorsionType* getTorsionType(const std::string &at1, const std::string &at2, |
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const std::string &at3, const std::string &at4); |
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|
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BondType* getExactBondType(const std::string &at1, const std::string &at2); |
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BendType* getExactBendType(const std::string &at1, const std::string &at2, |
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const std::string &at3); |
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TorsionType* getExactTorsionType(const std::string &at1, const std::string &at2, |
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const std::string &at3, const std::string &at4); |
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|
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|
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//avoid make virtual function public |
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//Herb Sutter and Andrei Alexandrescu, C++ coding Standards, Addision-Wesley |
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virtual double getRcutFromAtomType(AtomType* at); |
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|
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std::string getWildCard() { |
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return wildCardAtomTypeName_; |
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} |
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|
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void setWildCard(const std::string& wildCard) { |
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wildCardAtomTypeName_ = wildCard; |
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} |
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|
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|
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unsigned int getNAtomType() { |
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return atomTypeCont_.size(); |
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} |
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|
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bool addAtomType(const std::string &at, AtomType* atomType); |
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|
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bool addBondType(const std::string &at1, const std::string &at2, BondType* bondType); |
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|
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bool addBendType(const std::string &at1, const std::string &at2, |
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const std::string &at3, BendType* bendType); |
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|
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bool addTorsionType(const std::string &at1, const std::string &at2, |
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const std::string &at3, const std::string &at4, TorsionType* torsionType); |
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|
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ifstrstream* openForceFieldFile(const std::string& filename); |
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|
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protected: |
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|
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AtomTypeContainer atomTypeCont_; |
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BondTypeContainer bondTypeCont_; |
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BendTypeContainer bendTypeCont_; |
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TorsionTypeContainer torsionTypeCont_; |
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|
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private: |
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std::string ffPath_; |
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|
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std::string wildCardAtomTypeName_; |
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|
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std::string forceFieldFileName_; |
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}; |
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|
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|
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}//end namespace oopse |
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#endif |
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|
