95 |
|
AtomType* getAtomType(const std::string &at); |
96 |
|
BondType* getBondType(const std::string &at1, const std::string &at2); |
97 |
|
BendType* getBendType(const std::string &at1, const std::string &at2, |
98 |
< |
const std::string &at3); |
98 |
> |
const std::string &at3); |
99 |
|
TorsionType* getTorsionType(const std::string &at1, const std::string &at2, |
100 |
< |
const std::string &at3, const std::string &at4); |
100 |
> |
const std::string &at3, const std::string &at4); |
101 |
|
|
102 |
|
BondType* getExactBondType(const std::string &at1, const std::string &at2); |
103 |
|
BendType* getExactBendType(const std::string &at1, const std::string &at2, |
104 |
< |
const std::string &at3); |
105 |
< |
TorsionType* getExactTorsionType(const std::string &at1, const std::string &at2, |
106 |
< |
const std::string &at3, const std::string &at4); |
104 |
> |
const std::string &at3); |
105 |
> |
TorsionType* getExactTorsionType(const std::string &at1, |
106 |
> |
const std::string &at2, |
107 |
> |
const std::string &at3, |
108 |
> |
const std::string &at4); |
109 |
|
|
110 |
|
|
111 |
|
//avoid make virtual function public |
127 |
|
|
128 |
|
bool addAtomType(const std::string &at, AtomType* atomType); |
129 |
|
|
130 |
< |
bool addBondType(const std::string &at1, const std::string &at2, BondType* bondType); |
130 |
> |
bool addBondType(const std::string &at1, const std::string &at2, |
131 |
> |
BondType* bondType); |
132 |
|
|
133 |
|
bool addBendType(const std::string &at1, const std::string &at2, |
134 |
|
const std::string &at3, BendType* bendType); |