| 27 |
|
int atomIndex, SimState* myConfig ){ |
| 28 |
|
|
| 29 |
|
int i,j,k; |
| 30 |
< |
double r[3]; |
| 30 |
> |
double r[3], ji[3]; |
| 31 |
> |
double phi, theta, psi; |
| 32 |
> |
double sux, suy, suz; |
| 33 |
> |
double Axx, Axy, Axz, Ayx, Ayy, Ayz, Azx, Azy, Azz; |
| 34 |
|
double ux, uy, uz, u, uSqr; |
| 35 |
|
|
| 36 |
|
AtomStamp* currAtom; |
| 48 |
|
dAtom = new DirectionalAtom( j, myConfig); |
| 49 |
|
atomArray[j] = dAtom; |
| 50 |
|
atomArray[j]->setCoords(); |
| 51 |
< |
|
| 52 |
< |
ux = currAtom->getOrntX(); |
| 53 |
< |
uy = currAtom->getOrntY(); |
| 51 |
< |
uz = currAtom->getOrntZ(); |
| 51 |
> |
|
| 52 |
> |
// Directional Atoms have standard unit vectors which are oriented |
| 53 |
> |
// in space using the three Euler angles. |
| 54 |
|
|
| 55 |
< |
uSqr = (ux * ux) + (uy * uy) + (uz * uz); |
| 56 |
< |
|
| 57 |
< |
u = sqrt( uSqr ); |
| 58 |
< |
ux = ux / u; |
| 59 |
< |
uy = uy / u; |
| 58 |
< |
uz = uz / u; |
| 59 |
< |
|
| 60 |
< |
dAtom->setSUx( ux ); |
| 61 |
< |
dAtom->setSUy( uy ); |
| 62 |
< |
dAtom->setSUz( uz ); |
| 63 |
< |
|
| 55 |
> |
phi = currAtom->getEulerPhi() * M_PI / 180.0; |
| 56 |
> |
theta = currAtom->getEulerTheta() * M_PI / 180.0; |
| 57 |
> |
psi = currAtom->getEulerPsi()* M_PI / 180.0; |
| 58 |
> |
|
| 59 |
> |
dAtom->setUnitFrameFromEuler(phi, theta, psi); |
| 60 |
|
dAtom->setA( A ); |
| 61 |
+ |
|
| 62 |
+ |
ji[0] = 0.0; |
| 63 |
+ |
ji[1] = 0.0; |
| 64 |
+ |
ji[2] = 0.0; |
| 65 |
+ |
dAtom->setJ( ji ); |
| 66 |
|
|
| 66 |
– |
dAtom->setJx( 0.0 ); |
| 67 |
– |
dAtom->setJy( 0.0 ); |
| 68 |
– |
dAtom->setJz( 0.0 ); |
| 69 |
– |
|
| 67 |
|
} |
| 68 |
|
else{ |
| 69 |
< |
atomArray[j] = new GeneralAtom( j, myConfig); |
| 69 |
> |
atomArray[j] = new Atom( j, myConfig); |
| 70 |
|
atomArray[j]->setCoords(); |
| 71 |
|
} |
| 72 |
|
|
| 213 |
|
rot[2][2] = cos(theta); |
| 214 |
|
} |
| 215 |
|
|
| 219 |
– |
|
| 220 |
– |
void getUnitRot( double u[3], double rot[3][3] ){ |
| 221 |
– |
|
| 222 |
– |
double theta, phi, psi; |
| 223 |
– |
|
| 224 |
– |
theta = acos(u[2]); |
| 225 |
– |
phi = atan(u[1] / u[0]); |
| 226 |
– |
psi = 0.0; |
| 227 |
– |
|
| 228 |
– |
getEulerRot( theta, phi, psi, rot ); |
| 229 |
– |
} |
| 230 |
– |
|
| 231 |
– |
|
