| 35 |
|
virtual ~Atom() {} |
| 36 |
|
|
| 37 |
|
static void createArrays (int nElements) { |
| 38 |
< |
|
| 38 |
> |
int i; |
| 39 |
|
if( pos != NULL ) destroyArrays(); |
| 40 |
|
|
| 41 |
|
pos = new double[nElements*3]; |
| 44 |
|
trq = new double[nElements*3]; |
| 45 |
|
Amat = new double[nElements*9]; |
| 46 |
|
mu = new double[nElements]; |
| 47 |
< |
ul = new double[nElements]; |
| 47 |
> |
ul = new double[nElements*3]; |
| 48 |
|
|
| 49 |
|
// init directional values to zero |
| 50 |
|
|
| 51 |
< |
trq[offsetX] = 0.0; |
| 52 |
< |
trq[offsetY] = 0.0; |
| 53 |
< |
trq[offsetZ] = 0.0; |
| 54 |
< |
|
| 55 |
< |
Amat[Axx] = 1.0; |
| 56 |
< |
Amat[Axy] = 0.0; |
| 57 |
< |
Amat[Axz] = 0.0; |
| 58 |
< |
|
| 59 |
< |
Amat[Ayx] = 0.0; |
| 60 |
< |
Amat[Ayy] = 1.0; |
| 61 |
< |
Amat[Ayz] = 0.0; |
| 62 |
< |
|
| 63 |
< |
Amat[Azx] = 0.0; |
| 64 |
< |
Amat[Azy] = 0.0; |
| 65 |
< |
Amat[Azz] = 1.0; |
| 66 |
< |
|
| 67 |
< |
mu[index] = 0.0; |
| 68 |
< |
|
| 69 |
< |
ul[offsetX] = 0.0; |
| 70 |
< |
ul[offsetY] = 0.0; |
| 71 |
< |
ul[offsetZ] = 0.0; |
| 51 |
> |
for( i=0; i<nElements; i++){ |
| 52 |
> |
trq[i] = 0.0; |
| 53 |
> |
trq[i+1] = 0.0; |
| 54 |
> |
trq[i+2] = 0.0; |
| 55 |
> |
|
| 56 |
> |
Amat[i] = 1.0; |
| 57 |
> |
Amat[i+1] = 0.0; |
| 58 |
> |
Amat[i+2] = 0.0; |
| 59 |
> |
|
| 60 |
> |
Amat[i+3] = 0.0; |
| 61 |
> |
Amat[i+4] = 1.0; |
| 62 |
> |
Amat[i+5] = 0.0; |
| 63 |
> |
|
| 64 |
> |
Amat[i+6] = 0.0; |
| 65 |
> |
Amat[i+7] = 0.0; |
| 66 |
> |
Amat[i+8] = 1.0; |
| 67 |
> |
|
| 68 |
> |
mu[i] = 0.0; |
| 69 |
> |
|
| 70 |
> |
ul[i] = 0.0; |
| 71 |
> |
ul[i+1] = 0.0; |
| 72 |
> |
ul[i+2] = 0.0; |
| 73 |
> |
} |
| 74 |
|
} |
| 75 |
|
static void destroyArrays(void) { |
| 76 |
|
delete[] pos; |
