| 320 |
|
|
| 321 |
|
//calculate the proper rotation matrix |
| 322 |
|
transposeMat3(pAxisMat, pAxisRotMat); |
| 323 |
+ |
|
| 324 |
|
|
| 325 |
|
for (i=0; i<myAtoms.size(); i++){ |
| 326 |
< |
getAtomPos(test, i); |
| 327 |
< |
printf("%d\t%d\t%d\n",test[0],test[1],test[2]); |
| 326 |
> |
apos = refCoords[i]; |
| 327 |
> |
printf("%f\t%f\t%f\n",apos[0],apos[1],apos[2]); |
| 328 |
|
} |
| 329 |
|
|
| 330 |
|
//rotate the rigid body to the principle axis frame |
| 334 |
|
} |
| 335 |
|
|
| 336 |
|
for (i=0; i<myAtoms.size(); i++){ |
| 337 |
< |
getAtomPos(test,i); |
| 338 |
< |
printf("%d\t%d\t%d\n",test[0],test[1],test[2]); |
| 337 |
> |
apos = refCoords[i]; |
| 338 |
> |
printf("%f\t%f\t%f\n",apos[0],apos[1],apos[2]); |
| 339 |
|
} |
| 340 |
|
|
| 341 |
|
identityMat3(iMat); |