| 10 |
|
~AtomStamp(); |
| 11 |
|
|
| 12 |
|
void setPosition( double x, double y, double z ); |
| 13 |
< |
void setOrientation( double x, double y, double z ); |
| 13 |
> |
void setOrientation( double phi, double theta, double psi ); |
| 14 |
|
char* assignString( char* lhs, char* rhs ); |
| 15 |
|
char* assignDouble( char* lhs, double rhs ); |
| 16 |
|
char* assignInt( char* lhs, int rhs ); |
| 22 |
|
double getPosX( void ) { return pos[0]; } |
| 23 |
|
double getPosY( void ) { return pos[1]; } |
| 24 |
|
double getPosZ( void ) { return pos[2]; } |
| 25 |
< |
double getOrntX( void ) { return ornt[0]; } |
| 26 |
< |
double getOrntY( void ) { return ornt[1]; } |
| 27 |
< |
double getOrntZ( void ) { return ornt[2]; } |
| 25 |
> |
double getEulerPhi( void ) { return ornt[0]; } |
| 26 |
> |
double getEulerTheta( void ) { return ornt[1]; } |
| 27 |
> |
double getEulerPsi( void ) { return ornt[2]; } |
| 28 |
|
|
| 29 |
|
|
| 30 |
|
private: |
| 31 |
|
|
| 32 |
|
double pos[3]; //the position vector |
| 33 |
|
short int have_position; // boolean for positions |
| 34 |
< |
double ornt[3]; // the orientation vector |
| 34 |
> |
double ornt[3]; // the Euler angles |
| 35 |
|
short int have_orientation; |
| 36 |
|
char type[100]; // the type name of the atom |
| 37 |
|
short int have_type; |
