99 |
|
wildCardAtomTypeName_ = wildCard; |
100 |
|
} |
101 |
|
|
102 |
< |
protected: |
102 |
> |
|
103 |
> |
unsigned int getNAtomType() { |
104 |
> |
return atomTypeCont_.size(); |
105 |
> |
} |
106 |
|
|
107 |
|
bool addAtomType(const std::string &at, AtomType* atomType); |
108 |
+ |
|
109 |
|
bool addBondType(const std::string &at1, const std::string &at2, BondType* bondType); |
110 |
+ |
|
111 |
|
bool addBendType(const std::string &at1, const std::string &at2, |
112 |
|
const std::string &at3, BendType* bendType); |
113 |
+ |
|
114 |
|
bool addTorsionType(const std::string &at1, const std::string &at2, |
115 |
|
const std::string &at3, const std::string &at4, TorsionType* torsionType); |
116 |
|
|
117 |
|
ifstrstream* openForceFieldFile(const std::string& filename); |
118 |
|
|
113 |
– |
unsigned int getNAtomType() { |
114 |
– |
return atomTypeCont_.size(); |
115 |
– |
} |
116 |
– |
|
119 |
|
protected: |
120 |
|
|
121 |
|
AtomTypeContainer atomTypeCont_; |