| 154 |
|
} |
| 155 |
|
virtual ~DirectionalAtom() {} |
| 156 |
|
|
| 157 |
+ |
void printAmatIndex( void ); |
| 158 |
+ |
|
| 159 |
|
int isDirectional(void) { return 1; } |
| 160 |
|
|
| 161 |
|
void setSSD( int value) { ssdIdentity = value; } |
| 191 |
|
trq[offsetZ] = 0.0; |
| 192 |
|
} |
| 193 |
|
|
| 192 |
– |
double getAxx( void ) { return Amat[Axx]; } |
| 193 |
– |
double getAxy( void ) { return Amat[Axy]; } |
| 194 |
– |
double getAxz( void ) { return Amat[Axz]; } |
| 195 |
– |
|
| 196 |
– |
double getAyx( void ) { return Amat[Ayx]; } |
| 197 |
– |
double getAyy( void ) { return Amat[Ayy]; } |
| 198 |
– |
double getAyz( void ) { return Amat[Ayz]; } |
| 199 |
– |
|
| 200 |
– |
double getAzx( void ) { return Amat[Azx]; } |
| 201 |
– |
double getAzy( void ) { return Amat[Azy]; } |
| 202 |
– |
double getAzz( void ) { return Amat[Azz]; } |
| 203 |
– |
|
| 194 |
|
void getA( double the_A[3][3] ); // get the full rotation matrix |
| 195 |
|
|
| 196 |
|
double getSUx( void ) { return sux; } |
