| 33 |
|
|
| 34 |
|
void RigidBody::setPrevA(const RotMat3x3d& a) { |
| 35 |
|
((snapshotMan_->getPrevSnapshot())->*storage_).aMat[localIndex_] = a; |
| 36 |
< |
((snapshotMan_->getPrevSnapshot())->*storage_).unitFrame[localIndex_] = a.transpose() * sU_; |
| 36 |
> |
//((snapshotMan_->getPrevSnapshot())->*storage_).electroFrame[localIndex_] = a.transpose() * sU_; |
| 37 |
|
|
| 38 |
< |
std::vector<Atom*>::iterator i; |
| 39 |
< |
for (i = atoms_.begin(); i != atoms_.end(); ++i) { |
| 40 |
< |
if ((*i)->isDirectional()) { |
| 41 |
< |
(*i)->setPrevA(a * (*i)->getPrevA()); |
| 42 |
< |
} |
| 43 |
< |
} |
| 38 |
> |
//for (int i =0 ; i < atoms_.size(); ++i){ |
| 39 |
> |
// if (atoms_[i]->isDirectional()) { |
| 40 |
> |
// atoms_[i]->setPrevA(a * refOrients_[i]); |
| 41 |
> |
// } |
| 42 |
> |
//} |
| 43 |
|
|
| 44 |
|
} |
| 45 |
|
|
| 46 |
|
|
| 47 |
|
void RigidBody::setA(const RotMat3x3d& a) { |
| 48 |
|
((snapshotMan_->getCurrentSnapshot())->*storage_).aMat[localIndex_] = a; |
| 49 |
< |
((snapshotMan_->getCurrentSnapshot())->*storage_).unitFrame[localIndex_] = a.transpose() * sU_; |
| 49 |
> |
//((snapshotMan_->getCurrentSnapshot())->*storage_).electroFrame[localIndex_] = a.transpose() * sU_; |
| 50 |
|
|
| 51 |
< |
std::vector<Atom*>::iterator i; |
| 52 |
< |
for (i = atoms_.begin(); i != atoms_.end(); ++i) { |
| 53 |
< |
if ((*i)->isDirectional()) { |
| 54 |
< |
(*i)->setA(a * (*i)->getA()); |
| 55 |
< |
} |
| 57 |
< |
} |
| 51 |
> |
//for (int i =0 ; i < atoms_.size(); ++i){ |
| 52 |
> |
// if (atoms_[i]->isDirectional()) { |
| 53 |
> |
// atoms_[i]->setA(a * refOrients_[i]); |
| 54 |
> |
// } |
| 55 |
> |
//} |
| 56 |
|
} |
| 57 |
|
|
| 58 |
|
void RigidBody::setA(const RotMat3x3d& a, int snapshotNo) { |
| 59 |
|
((snapshotMan_->getSnapshot(snapshotNo))->*storage_).aMat[localIndex_] = a; |
| 60 |
< |
((snapshotMan_->getSnapshot(snapshotNo))->*storage_).unitFrame[localIndex_] = a.transpose() * sU_; |
| 60 |
> |
//((snapshotMan_->getSnapshot(snapshotNo))->*storage_).electroFrame[localIndex_] = a.transpose() * sU_; |
| 61 |
|
|
| 62 |
< |
std::vector<Atom*>::iterator i; |
| 63 |
< |
for (i = atoms_.begin(); i != atoms_.end(); ++i) { |
| 64 |
< |
if ((*i)->isDirectional()) { |
| 65 |
< |
(*i)->setA(a * (*i)->getA(snapshotNo), snapshotNo); |
| 66 |
< |
} |
| 69 |
< |
} |
| 62 |
> |
//for (int i =0 ; i < atoms_.size(); ++i){ |
| 63 |
> |
// if (atoms_[i]->isDirectional()) { |
| 64 |
> |
// atoms_[i]->setA(a * refOrients_[i], snapshotNo); |
| 65 |
> |
// } |
| 66 |
> |
//} |
| 67 |
|
|
| 68 |
|
} |
| 69 |
|
|
| 73 |
– |
void DirectionalAtom::setUnitFrameFromEuler(double phi, double theta, double psi) { |
| 74 |
– |
sU_.setupRotMat(phi,theta,psi); |
| 75 |
– |
} |
| 76 |
– |
|
| 70 |
|
Mat3x3d RigidBody::getI() { |
| 71 |
|
return inertiaTensor_; |
| 72 |
|
} |
| 240 |
|
Vector3d apos; |
| 241 |
|
DirectionalAtom* dAtom; |
| 242 |
|
Vector3d pos = getPos(); |
| 243 |
< |
RotMat3x3d A = getA(); |
| 243 |
> |
RotMat3x3d a = getA(); |
| 244 |
|
|
| 245 |
|
for (i = 0; i < atoms_.size(); i++) { |
| 246 |
|
|
| 253 |
|
if (atoms_[i]->isDirectional()) { |
| 254 |
|
|
| 255 |
|
dAtom = (DirectionalAtom *) atoms_[i]; |
| 256 |
< |
dAtom->rotateBy( A ); |
| 256 |
> |
dAtom->setA(a * refOrients_[i]); |
| 257 |
> |
//dAtom->rotateBy( A ); |
| 258 |
|
} |
| 259 |
|
|
| 260 |
|
} |
| 371 |
|
|
| 372 |
|
Vector3d coords; |
| 373 |
|
Vector3d euler; |
| 374 |
< |
Mat3x3d Atmp; |
| 374 |
> |
|
| 375 |
|
|
| 376 |
|
atoms_.push_back(at); |
| 377 |
|
|
| 391 |
|
|
| 392 |
|
refCoords_.push_back(coords); |
| 393 |
|
|
| 394 |
< |
/* |
| 394 |
> |
RotMat3x3d identMat = RotMat3x3d::identity(); |
| 395 |
> |
|
| 396 |
|
if (at->isDirectional()) { |
| 397 |
|
|
| 398 |
|
if( !ats->haveOrientation() ){ |
| 408 |
|
euler[0] = ats->getEulerPhi(); |
| 409 |
|
euler[1] = ats->getEulerTheta(); |
| 410 |
|
euler[2] = ats->getEulerPsi(); |
| 411 |
+ |
|
| 412 |
+ |
RotMat3x3d Atmp(euler); |
| 413 |
+ |
refOrients_.push_back(Atmp); |
| 414 |
|
|
| 415 |
< |
doEulerToRotMat(euler, Atmp); |
| 416 |
< |
refOrients.push_back(Atmp); |
| 419 |
< |
|
| 415 |
> |
}else { |
| 416 |
> |
refOrients_.push_back(identMat); |
| 417 |
|
} |
| 421 |
– |
*/ |
| 418 |
|
|
| 419 |
+ |
|
| 420 |
|
} |
| 421 |
|
|
| 422 |
|
} |
