42 |
|
*/ |
43 |
|
class DUFF : public ForceField { |
44 |
|
public: |
45 |
+ |
DUFF(); |
46 |
|
virtual void parse(const std::string& filename = "DUFF.frc"); |
47 |
|
|
48 |
|
private: |
49 |
+ |
SectionParserManager spMan_; |
50 |
+ |
/* |
51 |
|
enum ParseState { |
52 |
|
AtomTypeSection, |
53 |
|
DirectionalAtomTypeSection, |
63 |
|
void parseBondType(const std::string& line, int lineNo); |
64 |
|
void parseBendType(const std::string& line, int lineNo); |
65 |
|
void parseTorsionType(const std::string& line, int lineNo); |
66 |
< |
|
66 |
> |
*/ |
67 |
|
}; |
68 |
|
|
69 |
|
//declare the funtion to create DUFF |