646 |
|
//for(atomIter = myAtoms.begin(); atomIter != myAtoms.end(); ++atomIter) |
647 |
|
// (*atomIter)->accept(v); |
648 |
|
} |
649 |
+ |
|
650 |
+ |
void RigidBody::getAtomPos(double theP[3], int index){ |
651 |
+ |
vec3 ref; |
652 |
+ |
|
653 |
+ |
if (index >= myAtoms.size()) |
654 |
+ |
cerr << index << " is an invalid index, current rigid body contains " << myAtoms.size() << "atoms" << endl; |
655 |
+ |
|
656 |
+ |
ref = refCoords[index]; |
657 |
+ |
body2Lab(ref.vec); |
658 |
+ |
|
659 |
+ |
theP[0] = pos[0] + ref[0]; |
660 |
+ |
theP[1] = pos[1] + ref[1]; |
661 |
+ |
theP[2] = pos[2] + ref[2]; |
662 |
+ |
} |
663 |
+ |
|
664 |
+ |
|
665 |
+ |
void RigidBody::getAtomRefCoor(double pos[3], int index){ |
666 |
+ |
vec3 ref; |
667 |
+ |
|
668 |
+ |
ref = refCoords[index]; |
669 |
+ |
pos[0] = ref[0]; |
670 |
+ |
pos[1] = ref[1]; |
671 |
+ |
pos[2] = ref[2]; |
672 |
+ |
|
673 |
+ |
} |