| 221 |
|
Vector3d apos; |
| 222 |
|
Vector3d rpos; |
| 223 |
|
Vector3d frc(0.0); |
| 224 |
< |
Vector3d trq(0.0); |
| 224 |
> |
Vector3d trq(0.0); |
| 225 |
|
Vector3d pos = this->getPos(); |
| 226 |
|
for (int i = 0; i < atoms_.size(); i++) { |
| 227 |
|
|
| 241 |
|
if (atoms_[i]->isDirectional()) { |
| 242 |
|
atrq = atoms_[i]->getTrq(); |
| 243 |
|
trq += atrq; |
| 244 |
< |
} |
| 244 |
> |
} |
| 245 |
> |
} |
| 246 |
> |
addFrc(frc); |
| 247 |
> |
addTrq(trq); |
| 248 |
> |
} |
| 249 |
> |
|
| 250 |
> |
Mat3x3d RigidBody::calcForcesAndTorquesAndVirial() { |
| 251 |
> |
Vector3d afrc; |
| 252 |
> |
Vector3d atrq; |
| 253 |
> |
Vector3d apos; |
| 254 |
> |
Vector3d rpos; |
| 255 |
> |
Vector3d frc(0.0); |
| 256 |
> |
Vector3d trq(0.0); |
| 257 |
> |
Vector3d pos = this->getPos(); |
| 258 |
> |
Mat3x3d tau_(0.0); |
| 259 |
> |
|
| 260 |
> |
for (int i = 0; i < atoms_.size(); i++) { |
| 261 |
> |
|
| 262 |
> |
afrc = atoms_[i]->getFrc(); |
| 263 |
> |
apos = atoms_[i]->getPos(); |
| 264 |
> |
rpos = apos - pos; |
| 265 |
|
|
| 266 |
< |
} |
| 267 |
< |
|
| 266 |
> |
frc += afrc; |
| 267 |
> |
|
| 268 |
> |
trq[0] += rpos[1]*afrc[2] - rpos[2]*afrc[1]; |
| 269 |
> |
trq[1] += rpos[2]*afrc[0] - rpos[0]*afrc[2]; |
| 270 |
> |
trq[2] += rpos[0]*afrc[1] - rpos[1]*afrc[0]; |
| 271 |
> |
|
| 272 |
> |
// If the atom has a torque associated with it, then we also need to |
| 273 |
> |
// migrate the torques onto the center of mass: |
| 274 |
> |
|
| 275 |
> |
if (atoms_[i]->isDirectional()) { |
| 276 |
> |
atrq = atoms_[i]->getTrq(); |
| 277 |
> |
trq += atrq; |
| 278 |
> |
} |
| 279 |
> |
|
| 280 |
> |
tau_(0,0) -= rpos[0]*afrc[0]; |
| 281 |
> |
tau_(0,1) -= rpos[0]*afrc[1]; |
| 282 |
> |
tau_(0,2) -= rpos[0]*afrc[2]; |
| 283 |
> |
tau_(1,0) -= rpos[1]*afrc[0]; |
| 284 |
> |
tau_(1,1) -= rpos[1]*afrc[1]; |
| 285 |
> |
tau_(1,2) -= rpos[1]*afrc[2]; |
| 286 |
> |
tau_(2,0) -= rpos[2]*afrc[0]; |
| 287 |
> |
tau_(2,1) -= rpos[2]*afrc[1]; |
| 288 |
> |
tau_(2,2) -= rpos[2]*afrc[2]; |
| 289 |
> |
|
| 290 |
> |
} |
| 291 |
|
addFrc(frc); |
| 292 |
|
addTrq(trq); |
| 293 |
< |
|
| 293 |
> |
return tau_; |
| 294 |
|
} |
| 295 |
|
|
| 296 |
|
void RigidBody::updateAtoms() { |
