| 54 |
|
AtomStamp(int index); |
| 55 |
|
public: |
| 56 |
|
|
| 57 |
< |
bool setPosition(const std::vector<double>& pos); |
| 58 |
< |
bool setOrientation(const std::vector<double>& ort); |
| 57 |
> |
bool setPosition(const std::vector<RealType>& pos); |
| 58 |
> |
bool setOrientation(const std::vector<RealType>& ort); |
| 59 |
|
bool havePosition() { return havePos_; } |
| 60 |
|
bool haveOrientation() { return haveOrt_; } |
| 61 |
< |
double getPosX() { return position_[0]; } |
| 62 |
< |
double getPosY() { return position_[1]; } |
| 63 |
< |
double getPosZ() { return position_[2]; } |
| 64 |
< |
double getEulerPhi() { return orientation_[0]; } |
| 65 |
< |
double getEulerTheta() { return orientation_[1]; } |
| 66 |
< |
double getEulerPsi() { return orientation_[2]; } |
| 61 |
> |
RealType getPosX() { return position_[0]; } |
| 62 |
> |
RealType getPosY() { return position_[1]; } |
| 63 |
> |
RealType getPosZ() { return position_[2]; } |
| 64 |
> |
RealType getEulerPhi() { return orientation_[0]; } |
| 65 |
> |
RealType getEulerTheta() { return orientation_[1]; } |
| 66 |
> |
RealType getEulerPsi() { return orientation_[2]; } |
| 67 |
|
int getIndex() { return index_;} |
| 68 |
|
virtual void validate(); |
| 69 |
|
typedef std::set<int>::iterator AtomIter; |
