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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 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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