| 70 |
|
|
| 71 |
|
const std::string toString(); |
| 72 |
|
|
| 73 |
< |
void addReplacedAtomName(const std::string& repName); |
| 74 |
< |
void addSite(const std::string& name, const Vector3d refPos); |
| 75 |
< |
void addSite(const std::string& name, const Vector3d refPos, const Vector3d refVec); |
| 73 |
> |
void addReplacedAtomName(const std::string &repName); |
| 74 |
> |
void addSite(const std::string &name, const Vector3d &refPos); |
| 75 |
> |
void addSite(const std::string &name, const Vector3d &refPos, const Vector3d &refVec); |
| 76 |
|
private: |
| 77 |
|
inline bool isReplacedAtom(const std::string& atomType); |
| 78 |
|
std::set<std::string> myTypes_; |