| 34 |
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#define USETHEFORCE_DUFF_HPP |
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|
| 36 |
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#include "UseTheForce/ForceField.hpp" |
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+ |
#include "io/SectionParserManager.hpp" |
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namespace oopse { |
| 39 |
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|
| 40 |
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/** |
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* @class DUFF DUFF.hpp "UseTheForce/DUFF.hpp" |
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< |
* |
| 42 |
> |
* @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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|
| 49 |
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private: |
| 50 |
+ |
SectionParserManager spMan_; |
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+ |
/* |
| 52 |
+ |
enum ParseState { |
| 53 |
+ |
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 |
| 59 |
+ |
}; |
| 60 |
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|
| 61 |
< |
void parseAtomType(); |
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< |
void parseBondType(); |
| 63 |
< |
void parseBendType(); |
| 64 |
< |
void parseTorsionType(); |
| 65 |
< |
|
| 61 |
> |
ParseState getSection(const std::string& section); |
| 62 |
> |
|
| 63 |
> |
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); |
| 67 |
> |
*/ |
| 68 |
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}; |
| 69 |
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|
| 70 |
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//declare the funtion to create DUFF |
