20 |
|
static double* ul; // the lab frame unit directional vector |
21 |
|
static int nElements; |
22 |
|
|
23 |
< |
static void createArrays (int nElements); |
23 |
> |
static void createArrays (int the_nElements); |
24 |
|
static void destroyArrays(void); |
25 |
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void addAtoms(int nAdded, double* Apos, double* Avel, double* Afrc, |
26 |
|
double* Atrq, double* AAmat, double* Amu, |
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; } |