| 1 |
#include <math.h> |
| 2 |
|
| 3 |
#include "Atom.hpp" |
| 4 |
#include "simError.h" |
| 5 |
|
| 6 |
|
| 7 |
|
| 8 |
void DirectionalAtom::zeroForces() { |
| 9 |
if( hasCoords ){ |
| 10 |
frc[offsetX] = 0.0; |
| 11 |
frc[offsetY] = 0.0; |
| 12 |
frc[offsetZ] = 0.0; |
| 13 |
|
| 14 |
trq[offsetX] = 0.0; |
| 15 |
trq[offsetY] = 0.0; |
| 16 |
trq[offsetZ] = 0.0; |
| 17 |
} |
| 18 |
else{ |
| 19 |
|
| 20 |
sprintf( painCave.errMsg, |
| 21 |
"Attempt to zero frc and trq for atom %d before coords set.\n", |
| 22 |
index ); |
| 23 |
painCave.isFatal = 1; |
| 24 |
simError(); |
| 25 |
} |
| 26 |
} |
| 27 |
|
| 28 |
void DirectionalAtom::setCoords(void){ |
| 29 |
|
| 30 |
if( myConfig->isAllocated() ){ |
| 31 |
|
| 32 |
myConfig->getAtomPointers( index, |
| 33 |
&pos, |
| 34 |
&vel, |
| 35 |
&frc, |
| 36 |
&trq, |
| 37 |
&Amat, |
| 38 |
&mu, |
| 39 |
&ul ); |
| 40 |
} |
| 41 |
else{ |
| 42 |
sprintf( painCave.errMsg, |
| 43 |
"Attempted to set Atom %d coordinates with an unallocated " |
| 44 |
"SimState object.\n", index ); |
| 45 |
painCave.isFatal = 1; |
| 46 |
simError(); |
| 47 |
} |
| 48 |
|
| 49 |
hasCoords = true; |
| 50 |
|
| 51 |
*mu = myMu; |
| 52 |
|
| 53 |
} |
| 54 |
|
| 55 |
double DirectionalAtom::getMu( void ) { |
| 56 |
|
| 57 |
if( hasCoords ){ |
| 58 |
return *mu; |
| 59 |
} |
| 60 |
else{ |
| 61 |
return myMu; |
| 62 |
} |
| 63 |
} |
| 64 |
|
| 65 |
void DirectionalAtom::setMu( double the_mu ) { |
| 66 |
|
| 67 |
if( hasCoords ){ |
| 68 |
*mu = the_mu; |
| 69 |
myMu = the_mu; |
| 70 |
} |
| 71 |
else{ |
| 72 |
myMu = the_mu; |
| 73 |
} |
| 74 |
} |
| 75 |
|
| 76 |
void DirectionalAtom::setA( double the_A[3][3] ){ |
| 77 |
|
| 78 |
if( hasCoords ){ |
| 79 |
Amat[Axx] = the_A[0][0]; Amat[Axy] = the_A[0][1]; Amat[Axz] = the_A[0][2]; |
| 80 |
Amat[Ayx] = the_A[1][0]; Amat[Ayy] = the_A[1][1]; Amat[Ayz] = the_A[1][2]; |
| 81 |
Amat[Azx] = the_A[2][0]; Amat[Azy] = the_A[2][1]; Amat[Azz] = the_A[2][2]; |
| 82 |
|
| 83 |
this->updateU(); |
| 84 |
} |
| 85 |
else{ |
| 86 |
|
| 87 |
sprintf( painCave.errMsg, |
| 88 |
"Attempt to set Amat for atom %d before coords set.\n", |
| 89 |
index ); |
| 90 |
painCave.isFatal = 1; |
| 91 |
simError(); |
| 92 |
} |
| 93 |
} |
| 94 |
|
| 95 |
void DirectionalAtom::setI( double the_I[3][3] ){ |
| 96 |
|
| 97 |
Ixx = the_I[0][0]; Ixy = the_I[0][1]; Ixz = the_I[0][2]; |
| 98 |
Iyx = the_I[1][0]; Iyy = the_I[1][1]; Iyz = the_I[1][2]; |
| 99 |
Izx = the_I[2][0]; Izy = the_I[2][1]; Izz = the_I[2][2]; |
| 100 |
} |
| 101 |
|
| 102 |
void DirectionalAtom::setQ( double the_q[4] ){ |
| 103 |
|
| 104 |
double q0Sqr, q1Sqr, q2Sqr, q3Sqr; |
| 105 |
|
| 106 |
if( hasCoords ){ |
| 107 |
q0Sqr = the_q[0] * the_q[0]; |
| 108 |
q1Sqr = the_q[1] * the_q[1]; |
| 109 |
q2Sqr = the_q[2] * the_q[2]; |
| 110 |
q3Sqr = the_q[3] * the_q[3]; |
| 111 |
|
| 112 |
|
| 113 |
Amat[Axx] = q0Sqr + q1Sqr - q2Sqr - q3Sqr; |
| 114 |
Amat[Axy] = 2.0 * ( the_q[1] * the_q[2] + the_q[0] * the_q[3] ); |
| 115 |
Amat[Axz] = 2.0 * ( the_q[1] * the_q[3] - the_q[0] * the_q[2] ); |
| 116 |
|
| 117 |
Amat[Ayx] = 2.0 * ( the_q[1] * the_q[2] - the_q[0] * the_q[3] ); |
| 118 |
Amat[Ayy] = q0Sqr - q1Sqr + q2Sqr - q3Sqr; |
| 119 |
Amat[Ayz] = 2.0 * ( the_q[2] * the_q[3] + the_q[0] * the_q[1] ); |
| 120 |
|
| 121 |
Amat[Azx] = 2.0 * ( the_q[1] * the_q[3] + the_q[0] * the_q[2] ); |
| 122 |
Amat[Azy] = 2.0 * ( the_q[2] * the_q[3] - the_q[0] * the_q[1] ); |
| 123 |
Amat[Azz] = q0Sqr - q1Sqr -q2Sqr +q3Sqr; |
| 124 |
|
| 125 |
this->updateU(); |
| 126 |
} |
| 127 |
else{ |
| 128 |
|
| 129 |
sprintf( painCave.errMsg, |
| 130 |
"Attempt to set Q for atom %d before coords set.\n", |
| 131 |
index ); |
| 132 |
painCave.isFatal = 1; |
| 133 |
simError(); |
| 134 |
} |
| 135 |
|
| 136 |
} |
| 137 |
|
| 138 |
void DirectionalAtom::getA( double the_A[3][3] ){ |
| 139 |
|
| 140 |
if( hasCoords ){ |
| 141 |
the_A[0][0] = Amat[Axx]; |
| 142 |
the_A[0][1] = Amat[Axy]; |
| 143 |
the_A[0][2] = Amat[Axz]; |
| 144 |
|
| 145 |
the_A[1][0] = Amat[Ayx]; |
| 146 |
the_A[1][1] = Amat[Ayy]; |
| 147 |
the_A[1][2] = Amat[Ayz]; |
| 148 |
|
| 149 |
the_A[2][0] = Amat[Azx]; |
| 150 |
the_A[2][1] = Amat[Azy]; |
| 151 |
the_A[2][2] = Amat[Azz]; |
| 152 |
} |
| 153 |
else{ |
| 154 |
|
| 155 |
sprintf( painCave.errMsg, |
| 156 |
"Attempt to get Amat for atom %d before coords set.\n", |
| 157 |
index ); |
| 158 |
painCave.isFatal = 1; |
| 159 |
simError(); |
| 160 |
} |
| 161 |
|
| 162 |
} |
| 163 |
|
| 164 |
void DirectionalAtom::printAmatIndex( void ){ |
| 165 |
|
| 166 |
if( hasCoords ){ |
| 167 |
std::cerr << "Atom[" << index << "] index =>\n" |
| 168 |
<< "[ " << Axx << ", " << Axy << ", " << Axz << " ]\n" |
| 169 |
<< "[ " << Ayx << ", " << Ayy << ", " << Ayz << " ]\n" |
| 170 |
<< "[ " << Azx << ", " << Azy << ", " << Azz << " ]\n"; |
| 171 |
} |
| 172 |
else{ |
| 173 |
|
| 174 |
sprintf( painCave.errMsg, |
| 175 |
"Attempt to print Amat indices for atom %d before coords set.\n", |
| 176 |
index ); |
| 177 |
painCave.isFatal = 1; |
| 178 |
simError(); |
| 179 |
} |
| 180 |
} |
| 181 |
|
| 182 |
|
| 183 |
void DirectionalAtom::getU( double the_u[3] ){ |
| 184 |
|
| 185 |
the_u[0] = sux; |
| 186 |
the_u[1] = suy; |
| 187 |
the_u[2] = suz; |
| 188 |
|
| 189 |
this->body2Lab( the_u ); |
| 190 |
} |
| 191 |
|
| 192 |
void DirectionalAtom::getQ( double q[4] ){ |
| 193 |
|
| 194 |
double t, s; |
| 195 |
double ad1, ad2, ad3; |
| 196 |
|
| 197 |
if( hasCoords ){ |
| 198 |
|
| 199 |
t = Amat[Axx] + Amat[Ayy] + Amat[Azz] + 1.0; |
| 200 |
if( t > 0.0 ){ |
| 201 |
|
| 202 |
s = 0.5 / sqrt( t ); |
| 203 |
q[0] = 0.25 / s; |
| 204 |
q[1] = (Amat[Ayz] - Amat[Azy]) * s; |
| 205 |
q[2] = (Amat[Azx] - Amat[Axz]) * s; |
| 206 |
q[3] = (Amat[Axy] - Amat[Ayx]) * s; |
| 207 |
} |
| 208 |
else{ |
| 209 |
|
| 210 |
ad1 = fabs( Amat[Axx] ); |
| 211 |
ad2 = fabs( Amat[Ayy] ); |
| 212 |
ad3 = fabs( Amat[Azz] ); |
| 213 |
|
| 214 |
if( ad1 >= ad2 && ad1 >= ad3 ){ |
| 215 |
|
| 216 |
s = 2.0 * sqrt( 1.0 + Amat[Axx] - Amat[Ayy] - Amat[Azz] ); |
| 217 |
q[0] = (Amat[Ayz] + Amat[Azy]) / s; |
| 218 |
q[1] = 0.5 / s; |
| 219 |
q[2] = (Amat[Axy] + Amat[Ayx]) / s; |
| 220 |
q[3] = (Amat[Axz] + Amat[Azx]) / s; |
| 221 |
} |
| 222 |
else if( ad2 >= ad1 && ad2 >= ad3 ){ |
| 223 |
|
| 224 |
s = sqrt( 1.0 + Amat[Ayy] - Amat[Axx] - Amat[Azz] ) * 2.0; |
| 225 |
q[0] = (Amat[Axz] + Amat[Azx]) / s; |
| 226 |
q[1] = (Amat[Axy] + Amat[Ayx]) / s; |
| 227 |
q[2] = 0.5 / s; |
| 228 |
q[3] = (Amat[Ayz] + Amat[Azy]) / s; |
| 229 |
} |
| 230 |
else{ |
| 231 |
|
| 232 |
s = sqrt( 1.0 + Amat[Azz] - Amat[Axx] - Amat[Ayy] ) * 2.0; |
| 233 |
q[0] = (Amat[Axy] + Amat[Ayx]) / s; |
| 234 |
q[1] = (Amat[Axz] + Amat[Azx]) / s; |
| 235 |
q[2] = (Amat[Ayz] + Amat[Azy]) / s; |
| 236 |
q[3] = 0.5 / s; |
| 237 |
} |
| 238 |
} |
| 239 |
} |
| 240 |
else{ |
| 241 |
|
| 242 |
sprintf( painCave.errMsg, |
| 243 |
"Attempt to get Q for atom %d before coords set.\n", |
| 244 |
index ); |
| 245 |
painCave.isFatal = 1; |
| 246 |
simError(); |
| 247 |
} |
| 248 |
} |
| 249 |
|
| 250 |
|
| 251 |
void DirectionalAtom::setEuler( double phi, double theta, double psi ){ |
| 252 |
|
| 253 |
if( hasCoords ){ |
| 254 |
Amat[Axx] = (cos(phi) * cos(psi)) - (sin(phi) * cos(theta) * sin(psi)); |
| 255 |
Amat[Axy] = (sin(phi) * cos(psi)) + (cos(phi) * cos(theta) * sin(psi)); |
| 256 |
Amat[Axz] = sin(theta) * sin(psi); |
| 257 |
|
| 258 |
Amat[Ayx] = -(cos(phi) * sin(psi)) - (sin(phi) * cos(theta) * cos(psi)); |
| 259 |
Amat[Ayy] = -(sin(phi) * sin(psi)) + (cos(phi) * cos(theta) * cos(psi)); |
| 260 |
Amat[Ayz] = sin(theta) * cos(psi); |
| 261 |
|
| 262 |
Amat[Azx] = sin(phi) * sin(theta); |
| 263 |
Amat[Azy] = -cos(phi) * sin(theta); |
| 264 |
Amat[Azz] = cos(theta); |
| 265 |
|
| 266 |
this->updateU(); |
| 267 |
} |
| 268 |
else{ |
| 269 |
|
| 270 |
sprintf( painCave.errMsg, |
| 271 |
"Attempt to set Euler angles for atom %d before coords set.\n", |
| 272 |
index ); |
| 273 |
painCave.isFatal = 1; |
| 274 |
simError(); |
| 275 |
} |
| 276 |
} |
| 277 |
|
| 278 |
|
| 279 |
void DirectionalAtom::lab2Body( double r[3] ){ |
| 280 |
|
| 281 |
double rl[3]; // the lab frame vector |
| 282 |
|
| 283 |
if( hasCoords ){ |
| 284 |
rl[0] = r[0]; |
| 285 |
rl[1] = r[1]; |
| 286 |
rl[2] = r[2]; |
| 287 |
|
| 288 |
r[0] = (Amat[Axx] * rl[0]) + (Amat[Axy] * rl[1]) + (Amat[Axz] * rl[2]); |
| 289 |
r[1] = (Amat[Ayx] * rl[0]) + (Amat[Ayy] * rl[1]) + (Amat[Ayz] * rl[2]); |
| 290 |
r[2] = (Amat[Azx] * rl[0]) + (Amat[Azy] * rl[1]) + (Amat[Azz] * rl[2]); |
| 291 |
} |
| 292 |
else{ |
| 293 |
|
| 294 |
sprintf( painCave.errMsg, |
| 295 |
"Attempt to convert lab2body for atom %d before coords set.\n", |
| 296 |
index ); |
| 297 |
painCave.isFatal = 1; |
| 298 |
simError(); |
| 299 |
} |
| 300 |
|
| 301 |
} |
| 302 |
|
| 303 |
void DirectionalAtom::body2Lab( double r[3] ){ |
| 304 |
|
| 305 |
double rb[3]; // the body frame vector |
| 306 |
|
| 307 |
if( hasCoords ){ |
| 308 |
rb[0] = r[0]; |
| 309 |
rb[1] = r[1]; |
| 310 |
rb[2] = r[2]; |
| 311 |
|
| 312 |
r[0] = (Amat[Axx] * rb[0]) + (Amat[Ayx] * rb[1]) + (Amat[Azx] * rb[2]); |
| 313 |
r[1] = (Amat[Axy] * rb[0]) + (Amat[Ayy] * rb[1]) + (Amat[Azy] * rb[2]); |
| 314 |
r[2] = (Amat[Axz] * rb[0]) + (Amat[Ayz] * rb[1]) + (Amat[Azz] * rb[2]); |
| 315 |
} |
| 316 |
else{ |
| 317 |
|
| 318 |
sprintf( painCave.errMsg, |
| 319 |
"Attempt to convert body2lab for atom %d before coords set.\n", |
| 320 |
index ); |
| 321 |
painCave.isFatal = 1; |
| 322 |
simError(); |
| 323 |
} |
| 324 |
} |
| 325 |
|
| 326 |
void DirectionalAtom::updateU( void ){ |
| 327 |
|
| 328 |
if( hasCoords ){ |
| 329 |
ul[offsetX] = (Amat[Axx] * sux) + (Amat[Ayx] * suy) + (Amat[Azx] * suz); |
| 330 |
ul[offsetY] = (Amat[Axy] * sux) + (Amat[Ayy] * suy) + (Amat[Azy] * suz); |
| 331 |
ul[offsetZ] = (Amat[Axz] * sux) + (Amat[Ayz] * suy) + (Amat[Azz] * suz); |
| 332 |
} |
| 333 |
else{ |
| 334 |
|
| 335 |
sprintf( painCave.errMsg, |
| 336 |
"Attempt to updateU for atom %d before coords set.\n", |
| 337 |
index ); |
| 338 |
painCave.isFatal = 1; |
| 339 |
simError(); |
| 340 |
} |
| 341 |
} |
| 342 |
|
| 343 |
void DirectionalAtom::getJ( double theJ[3] ){ |
| 344 |
|
| 345 |
theJ[0] = jx; |
| 346 |
theJ[1] = jy; |
| 347 |
theJ[2] = jz; |
| 348 |
} |
| 349 |
|
| 350 |
void DirectionalAtom::setJ( double theJ[3] ){ |
| 351 |
|
| 352 |
jx = theJ[0]; |
| 353 |
jy = theJ[1]; |
| 354 |
jz = theJ[2]; |
| 355 |
} |
| 356 |
|
| 357 |
void DirectionalAtom::getTrq( double theT[3] ){ |
| 358 |
|
| 359 |
if( hasCoords ){ |
| 360 |
theT[0] = trq[offsetX]; |
| 361 |
theT[1] = trq[offsetY]; |
| 362 |
theT[2] = trq[offsetZ]; |
| 363 |
} |
| 364 |
else{ |
| 365 |
|
| 366 |
sprintf( painCave.errMsg, |
| 367 |
"Attempt to get Trq for atom %d before coords set.\n", |
| 368 |
index ); |
| 369 |
painCave.isFatal = 1; |
| 370 |
simError(); |
| 371 |
} |
| 372 |
} |
| 373 |
|
| 374 |
void DirectionalAtom::addTrq( double theT[3] ){ |
| 375 |
|
| 376 |
if( hasCoords ){ |
| 377 |
trq[offsetX] += theT[0]; |
| 378 |
trq[offsetY] += theT[1]; |
| 379 |
trq[offsetZ] += theT[2]; |
| 380 |
} |
| 381 |
else{ |
| 382 |
|
| 383 |
sprintf( painCave.errMsg, |
| 384 |
"Attempt to add Trq for atom %d before coords set.\n", |
| 385 |
index ); |
| 386 |
painCave.isFatal = 1; |
| 387 |
simError(); |
| 388 |
} |
| 389 |
} |
| 390 |
|
| 391 |
|
| 392 |
void DirectionalAtom::getI( double the_I[3][3] ){ |
| 393 |
|
| 394 |
the_I[0][0] = Ixx; |
| 395 |
the_I[0][1] = Ixy; |
| 396 |
the_I[0][2] = Ixz; |
| 397 |
|
| 398 |
the_I[1][0] = Iyx; |
| 399 |
the_I[1][1] = Iyy; |
| 400 |
the_I[1][2] = Iyz; |
| 401 |
|
| 402 |
the_I[2][0] = Izx; |
| 403 |
the_I[2][1] = Izy; |
| 404 |
the_I[2][2] = Izz; |
| 405 |
} |
| 406 |
|
| 407 |
void DirectionalAtom::getGrad( double grad[6] ) { |
| 408 |
|
| 409 |
double myEuler[3]; |
| 410 |
double phi, theta, psi; |
| 411 |
double cphi, sphi, ctheta, stheta; |
| 412 |
double ephi[3]; |
| 413 |
double etheta[3]; |
| 414 |
double epsi[3]; |
| 415 |
|
| 416 |
this->getEulerAngles(myEuler); |
| 417 |
|
| 418 |
phi = myEuler[0]; |
| 419 |
theta = myEuler[1]; |
| 420 |
psi = myEuler[2]; |
| 421 |
|
| 422 |
cphi = cos(phi); |
| 423 |
sphi = sin(phi); |
| 424 |
ctheta = cos(theta); |
| 425 |
stheta = sin(theta); |
| 426 |
|
| 427 |
// get unit vectors along the phi, theta and psi rotation axes |
| 428 |
|
| 429 |
ephi[0] = 0.0; |
| 430 |
ephi[1] = 0.0; |
| 431 |
ephi[2] = 1.0; |
| 432 |
etheta[0] = -sphi; |
| 433 |
etheta[1] = cphi; |
| 434 |
etheta[2] = 0.0; |
| 435 |
epsi[0] = ctheta * cphi; |
| 436 |
epsi[1] = ctheta * sphi; |
| 437 |
epsi[2] = -stheta; |
| 438 |
|
| 439 |
for (int j = 0 ; j<3; j++) |
| 440 |
grad[j] = frc[j]; |
| 441 |
|
| 442 |
for (int j = 0; j < 3; j++ ) { |
| 443 |
|
| 444 |
grad[3] += trq[j]*ephi[j]; |
| 445 |
grad[4] += trq[j]*etheta[j]; |
| 446 |
grad[5] += trq[j]*epsi[j]; |
| 447 |
|
| 448 |
} |
| 449 |
|
| 450 |
} |
| 451 |
|
| 452 |
|
| 453 |
void DirectionalAtom::getEulerAngles(double myEuler[3]) { |
| 454 |
|
| 455 |
// getEulerAngles computes a set of Euler angle values consistent |
| 456 |
// with an input rotation matrix. They are returned in the following |
| 457 |
// order: |
| 458 |
// myEuler[0] = phi; |
| 459 |
// myEuler[1] = theta; |
| 460 |
// myEuler[2] = psi; |
| 461 |
|
| 462 |
double phi,theta,psi,eps; |
| 463 |
double pi; |
| 464 |
double cphi,ctheta,cpsi; |
| 465 |
double sphi,stheta,spsi; |
| 466 |
double b[3]; |
| 467 |
int flip[3]; |
| 468 |
|
| 469 |
// set the tolerance for Euler angles and rotation elements |
| 470 |
|
| 471 |
eps = 1.0e-8; |
| 472 |
|
| 473 |
// get a trial value of theta from a single rotation element |
| 474 |
|
| 475 |
theta = asin(min(1.0,max(-1.0,-Amat[Axz]))); |
| 476 |
ctheta = cos(theta); |
| 477 |
stheta = -Amat[Axz]; |
| 478 |
|
| 479 |
// set the phi/psi difference when theta is either 90 or -90 |
| 480 |
|
| 481 |
if (fabs(ctheta) <= eps) { |
| 482 |
phi = 0.0; |
| 483 |
if (fabs(Amat[Azx]) < eps) { |
| 484 |
psi = asin(min(1.0,max(-1.0,-Amat[Ayx]/Amat[Axz]))); |
| 485 |
} else { |
| 486 |
if (fabs(Amat[Ayx]) < eps) { |
| 487 |
psi = acos(min(1.0,max(-1.0,-Amat[Azx]/Amat[Axz]))); |
| 488 |
} else { |
| 489 |
psi = atan(Amat[Ayx]/Amat[Azx]); |
| 490 |
} |
| 491 |
} |
| 492 |
} |
| 493 |
|
| 494 |
// set the phi and psi values for all other theta values |
| 495 |
|
| 496 |
else { |
| 497 |
if (fabs(Amat[Axx]) < eps) { |
| 498 |
phi = asin(min(1.0,max(-1.0,Amat[Axy]/ctheta))); |
| 499 |
} else { |
| 500 |
if (fabs(Amat[Axy]) < eps) { |
| 501 |
phi = acos(min(1.0,max(-1.0,Amat[Axx]/ctheta))); |
| 502 |
} else { |
| 503 |
phi = atan(Amat[Axy]/Amat[Axx]); |
| 504 |
} |
| 505 |
} |
| 506 |
if (fabs(Amat[Azz]) < eps) { |
| 507 |
psi = asin(min(1.0,max(-1.0,Amat[Ayz]/ctheta))); |
| 508 |
} else { |
| 509 |
if (fabs(Amat[Ayz]) < eps) { |
| 510 |
psi = acos(min(1.0,max(-1.0,Amat[Azz]/ctheta))); |
| 511 |
} |
| 512 |
psi = atan(Amat[Ayz]/Amat[Azz]); |
| 513 |
} |
| 514 |
} |
| 515 |
|
| 516 |
// find sine and cosine of the trial phi and psi values |
| 517 |
|
| 518 |
cphi = cos(phi); |
| 519 |
sphi = sin(phi); |
| 520 |
cpsi = cos(psi); |
| 521 |
spsi = sin(psi); |
| 522 |
|
| 523 |
// reconstruct the diagonal of the rotation matrix |
| 524 |
|
| 525 |
b[0] = ctheta * cphi; |
| 526 |
b[1] = spsi*stheta*sphi + cpsi*cphi; |
| 527 |
b[2] = ctheta * cpsi; |
| 528 |
|
| 529 |
// compare the correct matrix diagonal to rebuilt diagonal |
| 530 |
|
| 531 |
for (int i = 0; i < 3; i++) { |
| 532 |
flip[i] = 0; |
| 533 |
if (fabs(Amat[3*i + i] - b[i]) > eps) flip[i] = 1; |
| 534 |
} |
| 535 |
|
| 536 |
// alter Euler angles to get correct rotation matrix values |
| 537 |
|
| 538 |
if (flip[0] && flip[1]) phi = phi - copysign(M_PI,phi); |
| 539 |
if (flip[0] && flip[2]) theta = -theta + copysign(M_PI, theta); |
| 540 |
if (flip[1] && flip[2]) psi = psi - copysign(M_PI, psi); |
| 541 |
|
| 542 |
myEuler[0] = phi; |
| 543 |
myEuler[1] = theta; |
| 544 |
myEuler[2] = psi; |
| 545 |
|
| 546 |
return; |
| 547 |
} |
| 548 |
|
| 549 |
double DirectionalAtom::max(double x, double y) { |
| 550 |
return (x > y) ? x : y; |
| 551 |
} |
| 552 |
|
| 553 |
double DirectionalAtom::min(double x, double y) { |
| 554 |
return (x > y) ? y : x; |
| 555 |
} |
