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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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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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BondTypeSection, |
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BendTypeSection, |
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TorsionTypeSection, |
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+ |
UnknownSection |
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+ |
}; |
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|
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< |
void parseAtomType(); |
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< |
void parseBondType(); |
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< |
void parseBendType(); |
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< |
void parseTorsionType(); |
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< |
|
| 62 |
> |
ParseState getSection(const std::string& section); |
| 63 |
> |
|
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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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< |
//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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