| 223 |
|
dw2 = 1.0; |
| 224 |
|
} |
| 225 |
|
|
| 226 |
< |
GBInteractionData mixer; |
| 226 |
> |
GBInteractionData mixer1, mixer2; |
| 227 |
|
|
| 228 |
|
// Cleaver paper uses sqrt of squares to get sigma0 for |
| 229 |
|
// mixed interactions. |
| 230 |
|
|
| 231 |
< |
mixer.sigma0 = sqrt(d1*d1 + d2*d2); |
| 232 |
< |
mixer.xa2 = (l1*l1 - d1*d1)/(l1*l1 + d2*d2); |
| 233 |
< |
mixer.xai2 = (l2*l2 - d2*d2)/(l2*l2 + d1*d1); |
| 234 |
< |
mixer.x2 = (l1*l1 - d1*d1) * (l2*l2 - d2*d2) / |
| 231 |
> |
mixer1.sigma0 = sqrt(d1*d1 + d2*d2); |
| 232 |
> |
mixer1.xa2 = (l1*l1 - d1*d1)/(l1*l1 + d2*d2); |
| 233 |
> |
mixer1.xai2 = (l2*l2 - d2*d2)/(l2*l2 + d1*d1); |
| 234 |
> |
mixer1.x2 = (l1*l1 - d1*d1) * (l2*l2 - d2*d2) / |
| 235 |
|
((l2*l2 + d1*d1) * (l1*l1 + d2*d2)); |
| 236 |
+ |
|
| 237 |
+ |
mixer2.sigma0 = mixer1.sigma0; |
| 238 |
+ |
// xa2 and xai2 for j-i pairs are reversed from the same i-j pairing. |
| 239 |
+ |
// Swapping the particles reverses the anisotropy parameters: |
| 240 |
+ |
mixer2.xa2 = mixer1.xai2; |
| 241 |
+ |
mixer2.xai2 = mixer1.xa2; |
| 242 |
+ |
mixer2.x2 = mixer1.x2; |
| 243 |
|
|
| 244 |
|
// assumed LB mixing rules for now: |
| 245 |
|
|
| 246 |
< |
mixer.dw = 0.5 * (dw1 + dw2); |
| 247 |
< |
mixer.eps0 = sqrt(e1 * e2); |
| 246 |
> |
mixer1.dw = 0.5 * (dw1 + dw2); |
| 247 |
> |
mixer1.eps0 = sqrt(e1 * e2); |
| 248 |
> |
|
| 249 |
> |
mixer2.dw = mixer1.dw; |
| 250 |
> |
mixer2.eps0 = mixer1.eps0; |
| 251 |
|
|
| 252 |
|
RealType er = sqrt(er1 * er2); |
| 253 |
|
RealType ermu = pow(er, (RealType(1.0) / mu_)); |
| 254 |
|
RealType xp = (1.0 - ermu) / (1.0 + ermu); |
| 255 |
|
RealType ap2 = 1.0 / (1.0 + ermu); |
| 256 |
|
|
| 257 |
< |
mixer.xp2 = xp * xp; |
| 258 |
< |
mixer.xpap2 = xp * ap2; |
| 259 |
< |
mixer.xpapi2 = xp / ap2; |
| 257 |
> |
mixer1.xp2 = xp * xp; |
| 258 |
> |
mixer1.xpap2 = xp * ap2; |
| 259 |
> |
mixer1.xpapi2 = xp / ap2; |
| 260 |
|
|
| 261 |
< |
cerr << "mixer" << er1 << " " << er2 << " " << mu_ << " " << ermu << " " << xp <<" " << ap2 << "\n"; |
| 261 |
> |
mixer2.xp2 = mixer1.xp2; |
| 262 |
> |
mixer2.xpap2 = mixer1.xpap2; |
| 263 |
> |
mixer2.xpapi2 = mixer1.xpapi2; |
| 264 |
|
|
| 265 |
|
// only add this pairing if at least one of the atoms is a Gay-Berne atom |
| 266 |
|
|
| 270 |
|
key1 = make_pair(atomType, atype2); |
| 271 |
|
key2 = make_pair(atype2, atomType); |
| 272 |
|
|
| 273 |
< |
MixingMap[key1] = mixer; |
| 273 |
> |
MixingMap[key1] = mixer1; |
| 274 |
|
if (key2 != key1) { |
| 275 |
< |
MixingMap[key2] = mixer; |
| 275 |
> |
MixingMap[key2] = mixer2; |
| 276 |
|
} |
| 277 |
|
} |
| 278 |
|
} |
| 321 |
|
else |
| 322 |
|
g = dot(ul1, ul2); |
| 323 |
|
|
| 312 |
– |
cerr << "in GB, d = " << *(idat.d) << "\n"; |
| 313 |
– |
cerr << "abg = " << a << " " << b << " " << g <<"\n"; |
| 314 |
– |
|
| 324 |
|
RealType au = a / *(idat.rij); |
| 325 |
|
RealType bu = b / *(idat.rij); |
| 326 |
|
|
| 330 |
|
|
| 331 |
|
RealType H = (xa2 * au2 + xai2 * bu2 - 2.0*x2*au*bu*g) / (1.0 - x2*g2); |
| 332 |
|
RealType Hp = (xpap2*au2 + xpapi2*bu2 - 2.0*xp2*au*bu*g) / (1.0 - xp2*g2); |
| 324 |
– |
cerr << "xa2, xai2 " << xa2 << " " << xai2 << "\n"; |
| 325 |
– |
cerr << "xpap2, xpapi2 " << xpap2 << " " << xpapi2 << "\n"; |
| 326 |
– |
cerr << "H Hp = " << H << " " << Hp << "\n"; |
| 333 |
|
|
| 334 |
|
RealType sigma = sigma0 / sqrt(1.0 - H); |
| 335 |
|
RealType e1 = 1.0 / sqrt(1.0 - x2*g2); |
| 336 |
|
RealType e2 = 1.0 - Hp; |
| 337 |
|
RealType eps = eps0 * pow(e1,nu_) * pow(e2,mu_); |
| 332 |
– |
cerr << "eps = " << eps0 << " " << e1 << " " << nu_ << " " << e2 << " " << mu_ << "\n"; |
| 338 |
|
RealType BigR = dw*sigma0 / (*(idat.rij) - sigma + dw*sigma0); |
| 339 |
|
|
| 340 |
|
RealType R3 = BigR*BigR*BigR; |
| 345 |
|
|
| 346 |
|
RealType U = *(idat.vdwMult) * 4.0 * eps * (R12 - R6); |
| 347 |
|
|
| 343 |
– |
cerr << "R12, R6, eps = " << R12 << " " << R6 << " " << eps << " " << *(idat.vdwMult) << "\n"; |
| 344 |
– |
|
| 348 |
|
RealType s3 = sigma*sigma*sigma; |
| 349 |
|
RealType s03 = sigma0*sigma0*sigma0; |
| 350 |
|
|
| 368 |
|
(1.0 - xp2 * g2) / e2 + 8.0 * eps * s3 * (3.0 * R7 - 6.0 * R13) * |
| 369 |
|
(x2 * au * bu - H * x2 * g) / (1.0 - x2 * g2) / (dw * s03); |
| 370 |
|
|
| 368 |
– |
cerr << pref1 << " " << pref2 << " " << dUdr <<" " << dUda << " " << dUdb << dUdg << "\n"; |
| 369 |
– |
|
| 371 |
|
Vector3d rhat = *(idat.d) / *(idat.rij); |
| 372 |
|
Vector3d rxu1 = cross(*(idat.d), ul1); |
| 373 |
|
Vector3d rxu2 = cross(*(idat.d), ul2); |
| 374 |
|
Vector3d uxu = cross(ul1, ul2); |
| 375 |
|
|
| 375 |
– |
cerr << "U = " << U << "\n"; |
| 376 |
– |
cerr << "f1 = " << dUdr * rhat + dUda * ul1 + dUdb * ul2 << "\n"; |
| 377 |
– |
cerr << "t1 = " << dUda * rxu1 - dUdg * uxu << "\n"; |
| 378 |
– |
cerr << "t2 = " << dUdb * rxu2 - dUdg * uxu << "\n"; |
| 379 |
– |
|
| 380 |
– |
|
| 376 |
|
(*(idat.pot))[VANDERWAALS_FAMILY] += U * *(idat.sw); |
| 377 |
|
*(idat.f1) += dUdr * rhat + dUda * ul1 + dUdb * ul2; |
| 378 |
|
*(idat.t1) += dUda * rxu1 - dUdg * uxu; |
| 379 |
< |
*(idat.t2) += dUdb * rxu2 - dUdg * uxu; |
| 379 |
> |
*(idat.t2) += dUdb * rxu2 + dUdg * uxu; |
| 380 |
|
*(idat.vpair) += U * *(idat.sw); |
| 381 |
|
|
| 382 |
|
return; |
