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#define USETHEFORCE_DUFF_HPP |
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#include "UseTheForce/ForceField.hpp" |
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#include "io/SectionParserManager.hpp" |
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#include "UseTheForce/ForceFieldCreator.hpp" |
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namespace oopse { |
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/** |
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* @class DUFF DUFF.hpp "UseTheForce/DUFF.hpp" |
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< |
* |
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> |
* @brief Dipole United Atom Force Field Parser |
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*/ |
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class DUFF : public ForceField { |
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public: |
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virtual void parse(const std::string& filename = "DUFF.frc"); |
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> |
DUFF(); |
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> |
virtual void parse(const std::string& filename); |
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private: |
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< |
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> |
SectionParserManager spMan_; |
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> |
/* |
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enum ParseState { |
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AtomTypeSection, |
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DirectionalAtomTypeSection, |
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ParseState getSection(const std::string& section); |
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< |
void parseAtomType(const std::string& line, int lineNo); |
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> |
void parseAtomType(const std::string& line, int lineNo, int& ident); |
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void parseBondType(const std::string& line, int lineNo); |
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void parseBendType(const std::string& line, int lineNo); |
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void parseTorsionType(const std::string& line, int lineNo); |
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< |
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> |
*/ |
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}; |
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< |
//declare the funtion to create DUFF |
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ForceField* createDUFF(); |
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< |
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> |
//static ForceFieldBuilder<DUFF>* DUFFCreator = new ForceFieldBuilder<DUFF>("DUFF"); |
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} //end namespace oopse |
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#endif //USETHEFORCE_DUFF_HPP |
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