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/* |
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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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#define IO_TORSIONTYPESSECTIONPARSER_HPP |
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#include <map> |
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#include "io/SectionParser.hpp" |
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#include "io/ForceFieldOptions.hpp" |
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namespace oopse { |
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/** |
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* @class TorsionTypesSectionParser TorsionTypesSectionParser.hpp "io/TorsionTypesSectionParser.hpp" |
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*/ |
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class TorsionTypesSectionParser : public SectionParser { |
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public: |
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/** |
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* @class TorsionTypesSectionParser TorsionTypesSectionParser.hpp "io/TorsionTypesSectionParser.hpp" |
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*/ |
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class TorsionTypesSectionParser : public SectionParser { |
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public: |
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TorsionTypesSectionParser(); |
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private: |
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TorsionTypesSectionParser(ForceFieldOptions& options); |
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private: |
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enum TorsionTypeEnum{ |
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ttGhostTorsion, |
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ttCubic, |
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ttQuartic, |
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ttPolynomial, |
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ttCharmm, |
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ttUnknown |
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}; |
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enum TorsionTypeEnum{ |
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ttGhostTorsion, |
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ttCubic, |
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ttQuartic, |
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ttPolynomial, |
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ttCharmm, |
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ttUnknown |
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}; |
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TorsionTypeEnum getTorsionTypeEnum(const std::string& str); |
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TorsionTypeEnum getTorsionTypeEnum(const std::string& str); |
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void parseLine(ForceField& ff, const std::string& line, int lineNo); |
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void parseLine(ForceField& ff, const std::string& line, int lineNo); |
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std::map<std::string, TorsionTypeEnum> stringToEnumMap_; |
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}; |
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std::map<std::string, TorsionTypeEnum> stringToEnumMap_; |
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ForceFieldOptions& options_; |
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}; |
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} //namespace oopse |