| 321 |
|
//calculate the proper rotation matrix |
| 322 |
|
transposeMat3(pAxisMat, pAxisRotMat); |
| 323 |
|
|
| 324 |
< |
for (i=0; i<myAtoms.size(); i++){ |
| 325 |
< |
getAtomPos(test, i); |
| 326 |
< |
printf("%d\t%d\t%d\n",test[0],test[1],test[2]); |
| 327 |
< |
} |
| 328 |
< |
|
| 324 |
> |
|
| 325 |
|
//rotate the rigid body to the principle axis frame |
| 326 |
|
for (i = 0; i < myAtoms.size(); i++) { |
| 327 |
|
matVecMul3(pAxisRotMat, refCoords[i].vec, refCoords[i].vec); |
| 328 |
|
myAtoms[i]->setPos(refCoords[i].vec); |
| 329 |
|
} |
| 334 |
– |
|
| 335 |
– |
for (i=0; i<myAtoms.size(); i++){ |
| 336 |
– |
getAtomPos(test,i); |
| 337 |
– |
printf("%d\t%d\t%d\n",test[0],test[1],test[2]); |
| 338 |
– |
} |
| 330 |
|
|
| 331 |
|
identityMat3(iMat); |
| 332 |
|
setA(iMat); |
