75 |
|
TorsionType* getTorsionType(const std::string &at1, const std::string &at2, |
76 |
|
const std::string &at3, const std::string &at4); |
77 |
|
|
78 |
+ |
BondType* getExactBondType(const std::string &at1, const std::string &at2); |
79 |
+ |
BendType* getExactBendType(const std::string &at1, const std::string &at2, |
80 |
+ |
const std::string &at3); |
81 |
+ |
TorsionType* getExactTorsionType(const std::string &at1, const std::string &at2, |
82 |
+ |
const std::string &at3, const std::string &at4); |
83 |
+ |
|
84 |
+ |
|
85 |
|
//avoid make virtual function public |
86 |
|
//Herb Sutter and Andrei Alexandrescu, C++ coding Standards, Addision-Wesley |
87 |
|
virtual double getRcutFromAtomType(AtomType* at); |