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); |