| 1 |
tim |
1254 |
#include <cmath> |
| 2 |
|
|
#include "Mat3x3d.hpp" |
| 3 |
|
|
#include "Roll.hpp" |
| 4 |
|
|
#include "SimInfo.hpp" |
| 5 |
|
|
|
| 6 |
|
|
|
| 7 |
|
|
//////////////////////////////////////////////////////////////////////////////// |
| 8 |
|
|
//Implementation of DCRollAFunctor |
| 9 |
|
|
//////////////////////////////////////////////////////////////////////////////// |
| 10 |
|
|
int DCRollAFunctor::operator()(ConstraintRigidBody* consRB1, ConstraintRigidBody* consRB2){ |
| 11 |
|
|
Vector3d posA; |
| 12 |
|
|
Vector3d posB; |
| 13 |
|
|
Vector3d oldPosA; |
| 14 |
|
|
Vector3d oldPosB; |
| 15 |
|
|
Vector3d velA; |
| 16 |
|
|
Vector3d velB; |
| 17 |
|
|
Vector3d pab; |
| 18 |
|
|
Vector3d tempPab; |
| 19 |
|
|
Vector3d rab; |
| 20 |
|
|
Vector3d rma; |
| 21 |
|
|
Vector3d rmb; |
| 22 |
|
|
Vector3d consForce; |
| 23 |
|
|
Vector3d bondDirUnitVec; |
| 24 |
|
|
double dx, dy, dz; |
| 25 |
|
|
double rpab; |
| 26 |
|
|
double rabsq, pabsq, rpabsq; |
| 27 |
|
|
double diffsq; |
| 28 |
|
|
double gab; |
| 29 |
|
|
double dt; |
| 30 |
tim |
1255 |
double pabDotInvMassVec; |
| 31 |
tim |
1254 |
|
| 32 |
|
|
|
| 33 |
|
|
const int conRBMaxIter = 10; |
| 34 |
|
|
|
| 35 |
|
|
dt = info->dt; |
| 36 |
|
|
|
| 37 |
|
|
consRB1->getOldAtomPos(oldPosA.vec); |
| 38 |
|
|
consRB2->getOldAtomPos(oldPosB.vec); |
| 39 |
|
|
|
| 40 |
|
|
|
| 41 |
|
|
for(int i=0 ; i < conRBMaxIter; i++){ |
| 42 |
|
|
consRB1->getCurAtomPos(posA.vec); |
| 43 |
|
|
consRB2->getCurAtomPos(posB.vec); |
| 44 |
|
|
|
| 45 |
|
|
pab = posA - posB; |
| 46 |
|
|
|
| 47 |
|
|
//periodic boundary condition |
| 48 |
|
|
|
| 49 |
|
|
info->wrapVector(pab.vec); |
| 50 |
|
|
|
| 51 |
|
|
pabsq = dotProduct(pab, pab); |
| 52 |
|
|
|
| 53 |
|
|
rabsq = curPair->getBondLength2(); |
| 54 |
|
|
diffsq = rabsq - pabsq; |
| 55 |
|
|
|
| 56 |
|
|
if (fabs(diffsq) > (consTolerance * rabsq * 2)){ |
| 57 |
|
|
rab = oldPosA - oldPosB; |
| 58 |
|
|
info->wrapVector(rab.vec); |
| 59 |
|
|
|
| 60 |
|
|
rpab = dotProduct(rab, pab); |
| 61 |
|
|
|
| 62 |
|
|
rpabsq = rpab * rpab; |
| 63 |
|
|
|
| 64 |
|
|
|
| 65 |
|
|
//if (rpabsq < (rabsq * -diffsq)){ |
| 66 |
|
|
// return consFail; |
| 67 |
|
|
//} |
| 68 |
|
|
|
| 69 |
|
|
bondDirUnitVec = pab; |
| 70 |
|
|
bondDirUnitVec.normalize(); |
| 71 |
|
|
|
| 72 |
|
|
getEffInvMassVec(consRB1, bondDirUnitVec, rma); |
| 73 |
|
|
|
| 74 |
|
|
getEffInvMassVec(consRB2, -bondDirUnitVec, rmb); |
| 75 |
|
|
|
| 76 |
tim |
1255 |
pabDotInvMassVec = dotProduct(pab, rma + rmb); |
| 77 |
tim |
1254 |
|
| 78 |
tim |
1255 |
consForce = diffsq /(2 * dt * dt * pabDotInvMassVec) * bondDirUnitVec; |
| 79 |
tim |
1254 |
//integrate consRB1 using constraint force; |
| 80 |
|
|
integrate(consRB1,consForce); |
| 81 |
|
|
|
| 82 |
|
|
//integrate consRB2 using constraint force; |
| 83 |
|
|
integrate(consRB2, -consForce); |
| 84 |
|
|
|
| 85 |
|
|
} |
| 86 |
|
|
else{ |
| 87 |
|
|
if (i ==0) |
| 88 |
|
|
return consAlready; |
| 89 |
|
|
else |
| 90 |
|
|
return consSuccess; |
| 91 |
|
|
} |
| 92 |
|
|
} |
| 93 |
|
|
|
| 94 |
|
|
return consExceedMaxIter; |
| 95 |
|
|
|
| 96 |
|
|
} |
| 97 |
|
|
|
| 98 |
|
|
void DCRollAFunctor::getEffInvMassVec(ConstraintRigidBody* consRB, const Vector3d& bondDir, Vector3d& invMassVec){ |
| 99 |
|
|
double invMass; |
| 100 |
|
|
Vector3d tempVec1; |
| 101 |
|
|
Vector3d tempVec2; |
| 102 |
|
|
Vector3d refCoor; |
| 103 |
|
|
Vector3d refCrossBond; |
| 104 |
|
|
Mat3x3d IBody; |
| 105 |
|
|
Mat3x3d IFrame; |
| 106 |
|
|
Mat3x3d invIBody; |
| 107 |
|
|
Mat3x3d invIFrame; |
| 108 |
|
|
Mat3x3d a; |
| 109 |
|
|
Mat3x3d aTrans; |
| 110 |
|
|
|
| 111 |
|
|
invMass = 1.0 / consRB ->getMass(); |
| 112 |
|
|
|
| 113 |
|
|
invMassVec = invMass * bondDir; |
| 114 |
|
|
|
| 115 |
|
|
consRB->getRefCoor(refCoor.vec); |
| 116 |
|
|
consRB->getA(a.element); |
| 117 |
|
|
consRB->getI(IBody.element); |
| 118 |
|
|
|
| 119 |
|
|
aTrans = a.transpose(); |
| 120 |
|
|
invIBody = IBody.inverse(); |
| 121 |
|
|
|
| 122 |
|
|
IFrame = aTrans * invIBody * a; |
| 123 |
|
|
|
| 124 |
|
|
refCrossBond = crossProduct(refCoor, bondDir); |
| 125 |
|
|
|
| 126 |
|
|
tempVec1 = invIFrame * refCrossBond; |
| 127 |
|
|
tempVec2 = crossProduct(tempVec1, refCoor); |
| 128 |
|
|
|
| 129 |
|
|
invMassVec += tempVec2; |
| 130 |
|
|
|
| 131 |
|
|
} |
| 132 |
|
|
|
| 133 |
|
|
void DCRollAFunctor::integrate(ConstraintRigidBody* consRB, const Vector3d& force){ |
| 134 |
|
|
StuntDouble* sd; |
| 135 |
|
|
Vector3d vel; |
| 136 |
|
|
Vector3d pos; |
| 137 |
|
|
Vector3d Tb; |
| 138 |
|
|
Vector3d ji; |
| 139 |
|
|
double mass; |
| 140 |
|
|
double dtOver2; |
| 141 |
|
|
double dt; |
| 142 |
|
|
const double eConvert = 4.184e-4; |
| 143 |
|
|
|
| 144 |
|
|
dt = info->dt; |
| 145 |
|
|
dtOver2 = dt /2; |
| 146 |
|
|
sd = consRB->getStuntDouble(); |
| 147 |
|
|
|
| 148 |
|
|
sd->getVel(vel.vec); |
| 149 |
|
|
sd->getPos(pos.vec); |
| 150 |
|
|
|
| 151 |
|
|
mass = sd->getMass(); |
| 152 |
|
|
|
| 153 |
|
|
vel += eConvert * dtOver2/mass * force; |
| 154 |
|
|
pos += dt * vel; |
| 155 |
|
|
|
| 156 |
|
|
sd->setVel(vel.vec); |
| 157 |
|
|
sd->setPos(pos.vec); |
| 158 |
|
|
|
| 159 |
|
|
if (sd->isDirectional()){ |
| 160 |
|
|
|
| 161 |
|
|
// get and convert the torque to body frame |
| 162 |
|
|
|
| 163 |
|
|
sd->getTrq(Tb.vec); |
| 164 |
|
|
sd->lab2Body(Tb.vec); |
| 165 |
|
|
|
| 166 |
|
|
// get the angular momentum, and propagate a half step |
| 167 |
|
|
|
| 168 |
|
|
sd->getJ(ji.vec); |
| 169 |
|
|
|
| 170 |
|
|
ji += eConvert * dtOver2 * Tb; |
| 171 |
|
|
|
| 172 |
|
|
rotationPropagation( sd, ji.vec); |
| 173 |
|
|
|
| 174 |
|
|
sd->setJ(ji.vec); |
| 175 |
|
|
} |
| 176 |
|
|
|
| 177 |
|
|
} |
| 178 |
|
|
|
| 179 |
|
|
void DCRollAFunctor::rotationPropagation(StuntDouble* sd, double ji[3]){ |
| 180 |
|
|
double angle; |
| 181 |
|
|
double A[3][3], I[3][3]; |
| 182 |
|
|
int i, j, k; |
| 183 |
|
|
double dtOver2; |
| 184 |
|
|
|
| 185 |
|
|
dtOver2 = info->dt /2; |
| 186 |
|
|
// use the angular velocities to propagate the rotation matrix a |
| 187 |
|
|
// full time step |
| 188 |
|
|
|
| 189 |
|
|
sd->getA(A); |
| 190 |
|
|
sd->getI(I); |
| 191 |
|
|
|
| 192 |
|
|
if (sd->isLinear()) { |
| 193 |
|
|
i = sd->linearAxis(); |
| 194 |
|
|
j = (i+1)%3; |
| 195 |
|
|
k = (i+2)%3; |
| 196 |
|
|
|
| 197 |
|
|
angle = dtOver2 * ji[j] / I[j][j]; |
| 198 |
|
|
this->rotate( k, i, angle, ji, A ); |
| 199 |
|
|
|
| 200 |
|
|
angle = dtOver2 * ji[k] / I[k][k]; |
| 201 |
|
|
this->rotate( i, j, angle, ji, A); |
| 202 |
|
|
|
| 203 |
|
|
angle = dtOver2 * ji[j] / I[j][j]; |
| 204 |
|
|
this->rotate( k, i, angle, ji, A ); |
| 205 |
|
|
|
| 206 |
|
|
} else { |
| 207 |
|
|
// rotate about the x-axis |
| 208 |
|
|
angle = dtOver2 * ji[0] / I[0][0]; |
| 209 |
|
|
this->rotate( 1, 2, angle, ji, A ); |
| 210 |
|
|
|
| 211 |
|
|
// rotate about the y-axis |
| 212 |
|
|
angle = dtOver2 * ji[1] / I[1][1]; |
| 213 |
|
|
this->rotate( 2, 0, angle, ji, A ); |
| 214 |
|
|
|
| 215 |
|
|
// rotate about the z-axis |
| 216 |
|
|
angle = dtOver2 * ji[2] / I[2][2]; |
| 217 |
|
|
sd->addZangle(angle); |
| 218 |
|
|
this->rotate( 0, 1, angle, ji, A); |
| 219 |
|
|
|
| 220 |
|
|
// rotate about the y-axis |
| 221 |
|
|
angle = dtOver2 * ji[1] / I[1][1]; |
| 222 |
|
|
this->rotate( 2, 0, angle, ji, A ); |
| 223 |
|
|
|
| 224 |
|
|
// rotate about the x-axis |
| 225 |
|
|
angle = dtOver2 * ji[0] / I[0][0]; |
| 226 |
|
|
this->rotate( 1, 2, angle, ji, A ); |
| 227 |
|
|
|
| 228 |
|
|
} |
| 229 |
|
|
sd->setA( A ); |
| 230 |
|
|
} |
| 231 |
|
|
|
| 232 |
|
|
void DCRollAFunctor::rotate(int axes1, int axes2, double angle, double ji[3], double A[3][3]){ |
| 233 |
|
|
int i, j, k; |
| 234 |
|
|
double sinAngle; |
| 235 |
|
|
double cosAngle; |
| 236 |
|
|
double angleSqr; |
| 237 |
|
|
double angleSqrOver4; |
| 238 |
|
|
double top, bottom; |
| 239 |
|
|
double rot[3][3]; |
| 240 |
|
|
double tempA[3][3]; |
| 241 |
|
|
double tempJ[3]; |
| 242 |
|
|
|
| 243 |
|
|
// initialize the tempA |
| 244 |
|
|
|
| 245 |
|
|
for (i = 0; i < 3; i++){ |
| 246 |
|
|
for (j = 0; j < 3; j++){ |
| 247 |
|
|
tempA[j][i] = A[i][j]; |
| 248 |
|
|
} |
| 249 |
|
|
} |
| 250 |
|
|
|
| 251 |
|
|
// initialize the tempJ |
| 252 |
|
|
|
| 253 |
|
|
for (i = 0; i < 3; i++) |
| 254 |
|
|
tempJ[i] = ji[i]; |
| 255 |
|
|
|
| 256 |
|
|
// initalize rot as a unit matrix |
| 257 |
|
|
|
| 258 |
|
|
rot[0][0] = 1.0; |
| 259 |
|
|
rot[0][1] = 0.0; |
| 260 |
|
|
rot[0][2] = 0.0; |
| 261 |
|
|
|
| 262 |
|
|
rot[1][0] = 0.0; |
| 263 |
|
|
rot[1][1] = 1.0; |
| 264 |
|
|
rot[1][2] = 0.0; |
| 265 |
|
|
|
| 266 |
|
|
rot[2][0] = 0.0; |
| 267 |
|
|
rot[2][1] = 0.0; |
| 268 |
|
|
rot[2][2] = 1.0; |
| 269 |
|
|
|
| 270 |
|
|
// use a small angle aproximation for sin and cosine |
| 271 |
|
|
|
| 272 |
|
|
angleSqr = angle * angle; |
| 273 |
|
|
angleSqrOver4 = angleSqr / 4.0; |
| 274 |
|
|
top = 1.0 - angleSqrOver4; |
| 275 |
|
|
bottom = 1.0 + angleSqrOver4; |
| 276 |
|
|
|
| 277 |
|
|
cosAngle = top / bottom; |
| 278 |
|
|
sinAngle = angle / bottom; |
| 279 |
|
|
|
| 280 |
|
|
rot[axes1][axes1] = cosAngle; |
| 281 |
|
|
rot[axes2][axes2] = cosAngle; |
| 282 |
|
|
|
| 283 |
|
|
rot[axes1][axes2] = sinAngle; |
| 284 |
|
|
rot[axes2][axes1] = -sinAngle; |
| 285 |
|
|
|
| 286 |
|
|
// rotate the momentum acoording to: ji[] = rot[][] * ji[] |
| 287 |
|
|
|
| 288 |
|
|
for (i = 0; i < 3; i++){ |
| 289 |
|
|
ji[i] = 0.0; |
| 290 |
|
|
for (k = 0; k < 3; k++){ |
| 291 |
|
|
ji[i] += rot[i][k] * tempJ[k]; |
| 292 |
|
|
} |
| 293 |
|
|
} |
| 294 |
|
|
|
| 295 |
|
|
// rotate the Rotation matrix acording to: |
| 296 |
|
|
// A[][] = A[][] * transpose(rot[][]) |
| 297 |
|
|
|
| 298 |
|
|
|
| 299 |
|
|
// NOte for as yet unknown reason, we are performing the |
| 300 |
|
|
// calculation as: |
| 301 |
|
|
// transpose(A[][]) = transpose(A[][]) * transpose(rot[][]) |
| 302 |
|
|
|
| 303 |
|
|
for (i = 0; i < 3; i++){ |
| 304 |
|
|
for (j = 0; j < 3; j++){ |
| 305 |
|
|
A[j][i] = 0.0; |
| 306 |
|
|
for (k = 0; k < 3; k++){ |
| 307 |
|
|
A[j][i] += tempA[i][k] * rot[j][k]; |
| 308 |
|
|
} |
| 309 |
|
|
} |
| 310 |
|
|
} |
| 311 |
|
|
} |
| 312 |
|
|
//////////////////////////////////////////////////////////////////////////////// |
| 313 |
|
|
//Implementation of DCRollBFunctor |
| 314 |
|
|
//////////////////////////////////////////////////////////////////////////////// |
| 315 |
|
|
int DCRollBFunctor::operator()(ConstraintRigidBody* consRB1, ConstraintRigidBody* consRB2){ |
| 316 |
tim |
1255 |
Vector3d posA; |
| 317 |
|
|
Vector3d posB; |
| 318 |
|
|
Vector3d velA; |
| 319 |
|
|
Vector3d velB; |
| 320 |
|
|
Vector3d pab; |
| 321 |
|
|
Vector3d rab; |
| 322 |
|
|
Vector3d vab; |
| 323 |
|
|
Vector3d rma; |
| 324 |
|
|
Vector3d rmb; |
| 325 |
|
|
Vector3d consForce; |
| 326 |
|
|
Vector3d bondDirUnitVec; |
| 327 |
|
|
double dx, dy, dz; |
| 328 |
|
|
double rpab; |
| 329 |
|
|
double rabsq, pabsq, rpabsq; |
| 330 |
|
|
double diffsq; |
| 331 |
|
|
double gab; |
| 332 |
|
|
double dt; |
| 333 |
|
|
double pabcDotvab; |
| 334 |
|
|
double pabDotInvMassVec; |
| 335 |
|
|
|
| 336 |
|
|
|
| 337 |
|
|
const int conRBMaxIter = 10; |
| 338 |
|
|
|
| 339 |
|
|
dt = info->dt; |
| 340 |
|
|
|
| 341 |
|
|
for(int i=0 ; i < conRBMaxIter; i++){ |
| 342 |
|
|
consRB1->getCurAtomPos(posA.vec); |
| 343 |
|
|
consRB2->getCurAtomPos(posB.vec); |
| 344 |
|
|
pab = posA - posB; |
| 345 |
|
|
|
| 346 |
|
|
consRB1->getVel(velA.vec); |
| 347 |
|
|
consRB2->getVel(velB.vec); |
| 348 |
|
|
vab = velA -velB; |
| 349 |
|
|
|
| 350 |
|
|
//periodic boundary condition |
| 351 |
|
|
|
| 352 |
|
|
info->wrapVector(pab.vec); |
| 353 |
|
|
|
| 354 |
|
|
pabsq = pab.length2(); |
| 355 |
|
|
|
| 356 |
|
|
rabsq = curPair->getBondLength2(); |
| 357 |
|
|
diffsq = rabsq - pabsq; |
| 358 |
|
|
|
| 359 |
|
|
if (fabs(diffsq) > (consTolerance * rabsq * 2)){ |
| 360 |
|
|
|
| 361 |
|
|
|
| 362 |
|
|
bondDirUnitVec = pab; |
| 363 |
|
|
bondDirUnitVec.normalize(); |
| 364 |
|
|
|
| 365 |
|
|
getEffInvMassVec(consRB1, bondDirUnitVec, rma); |
| 366 |
|
|
|
| 367 |
|
|
getEffInvMassVec(consRB2, -bondDirUnitVec, rmb); |
| 368 |
|
|
|
| 369 |
|
|
pabcDotvab = dotProduct(pab, vab); |
| 370 |
|
|
pabDotInvMassVec = dotProduct(pab, rma + rmb); |
| 371 |
|
|
|
| 372 |
|
|
consForce = pabcDotvab /(2 * dt * pabDotInvMassVec) * bondDirUnitVec; |
| 373 |
|
|
//integrate consRB1 using constraint force; |
| 374 |
|
|
integrate(consRB1,consForce); |
| 375 |
|
|
|
| 376 |
|
|
//integrate consRB2 using constraint force; |
| 377 |
|
|
integrate(consRB2, -consForce); |
| 378 |
|
|
|
| 379 |
|
|
} |
| 380 |
|
|
else{ |
| 381 |
|
|
if (i ==0) |
| 382 |
|
|
return consAlready; |
| 383 |
|
|
else |
| 384 |
|
|
return consSuccess; |
| 385 |
|
|
} |
| 386 |
|
|
} |
| 387 |
|
|
|
| 388 |
|
|
return consExceedMaxIter; |
| 389 |
|
|
|
| 390 |
tim |
1254 |
} |
| 391 |
|
|
|
| 392 |
|
|
void DCRollBFunctor::getEffInvMassVec(ConstraintRigidBody* consRB, const Vector3d& bondDir, Vector3d& invMassVec){ |
| 393 |
tim |
1255 |
double invMass; |
| 394 |
|
|
Vector3d tempVec1; |
| 395 |
|
|
Vector3d tempVec2; |
| 396 |
|
|
Vector3d refCoor; |
| 397 |
|
|
Vector3d refCrossBond; |
| 398 |
|
|
Mat3x3d IBody; |
| 399 |
|
|
Mat3x3d IFrame; |
| 400 |
|
|
Mat3x3d invIBody; |
| 401 |
|
|
Mat3x3d invIFrame; |
| 402 |
|
|
Mat3x3d a; |
| 403 |
|
|
Mat3x3d aTrans; |
| 404 |
|
|
|
| 405 |
|
|
invMass = 1.0 / consRB ->getMass(); |
| 406 |
tim |
1254 |
|
| 407 |
tim |
1255 |
invMassVec = invMass * bondDir; |
| 408 |
|
|
|
| 409 |
|
|
consRB->getRefCoor(refCoor.vec); |
| 410 |
|
|
consRB->getA(a.element); |
| 411 |
|
|
consRB->getI(IBody.element); |
| 412 |
|
|
|
| 413 |
|
|
aTrans = a.transpose(); |
| 414 |
|
|
invIBody = IBody.inverse(); |
| 415 |
|
|
|
| 416 |
|
|
IFrame = aTrans * invIBody * a; |
| 417 |
|
|
|
| 418 |
|
|
refCrossBond = crossProduct(refCoor, bondDir); |
| 419 |
|
|
|
| 420 |
|
|
tempVec1 = invIFrame * refCrossBond; |
| 421 |
|
|
tempVec2 = crossProduct(tempVec1, refCoor); |
| 422 |
|
|
|
| 423 |
|
|
invMassVec += tempVec2; |
| 424 |
tim |
1254 |
} |
| 425 |
|
|
|
| 426 |
|
|
void DCRollBFunctor::integrate(ConstraintRigidBody* consRB, const Vector3d& force){ |
| 427 |
tim |
1255 |
const double eConvert = 4.184e-4; |
| 428 |
|
|
Vector3d vel; |
| 429 |
|
|
Vector3d pos; |
| 430 |
|
|
Vector3d Tb; |
| 431 |
|
|
Vector3d ji; |
| 432 |
|
|
double mass; |
| 433 |
|
|
double dtOver2; |
| 434 |
|
|
StuntDouble* sd; |
| 435 |
|
|
|
| 436 |
|
|
sd = consRB->getStuntDouble(); |
| 437 |
|
|
dtOver2 = info->dt/2; |
| 438 |
tim |
1254 |
|
| 439 |
tim |
1255 |
mass = sd->getMass(); |
| 440 |
|
|
|
| 441 |
|
|
// velocity half step |
| 442 |
|
|
|
| 443 |
|
|
vel += eConvert * dtOver2 /mass * force; |
| 444 |
|
|
|
| 445 |
|
|
sd->setVel(vel.vec); |
| 446 |
|
|
|
| 447 |
|
|
if (sd->isDirectional()){ |
| 448 |
|
|
|
| 449 |
|
|
// get and convert the torque to body frame |
| 450 |
|
|
|
| 451 |
|
|
sd->getTrq(Tb.vec); |
| 452 |
|
|
sd->lab2Body(Tb.vec); |
| 453 |
|
|
|
| 454 |
|
|
// get the angular momentum, and propagate a half step |
| 455 |
|
|
|
| 456 |
|
|
sd->getJ(ji.vec); |
| 457 |
|
|
|
| 458 |
|
|
ji += eConvert * dtOver2* Tb; |
| 459 |
|
|
|
| 460 |
|
|
sd->setJ(ji.vec); |
| 461 |
|
|
} |
| 462 |
|
|
|
| 463 |
|
|
} |
