| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
|
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
|
#include <stdio.h> |
| 50 |
|
using namespace std; |
| 51 |
|
namespace OpenMD { |
| 52 |
|
|
| 53 |
+ |
/* GB is the Gay-Berne interaction for ellipsoidal particles. The original |
| 54 |
+ |
* paper (for identical uniaxial particles) is: |
| 55 |
+ |
* J. G. Gay and B. J. Berne, J. Chem. Phys., 74, 3316-3319 (1981). |
| 56 |
+ |
* A more-general GB potential for dissimilar uniaxial particles: |
| 57 |
+ |
* D. J. Cleaver, C. M. Care, M. P. Allen and M. P. Neal, Phys. Rev. E, |
| 58 |
+ |
* 54, 559-567 (1996). |
| 59 |
+ |
* Further parameterizations can be found in: |
| 60 |
+ |
* A. P. J. Emerson, G. R. Luckhurst and S. G. Whatling, Mol. Phys., |
| 61 |
+ |
* 82, 113-124 (1994). |
| 62 |
+ |
* And a nice force expression: |
| 63 |
+ |
* G. R. Luckhurst and R. A. Stephens, Liq. Cryst. 8, 451-464 (1990). |
| 64 |
+ |
* Even clearer force and torque expressions: |
| 65 |
+ |
* P. A. Golubkov and P. Y. Ren, J. Chem. Phys., 125, 64103 (2006). |
| 66 |
+ |
* New expressions for cross interactions of strength parameters: |
| 67 |
+ |
* J. Wu, X. Zhen, H. Shen, G. Li, and P. Ren, J. Chem. Phys., |
| 68 |
+ |
* 135, 155104 (2011). |
| 69 |
+ |
* |
| 70 |
+ |
* In this version of the GB interaction, each uniaxial ellipsoidal type |
| 71 |
+ |
* is described using a set of 6 parameters: |
| 72 |
+ |
* d: range parameter for side-by-side (S) and cross (X) configurations |
| 73 |
+ |
* l: range parameter for end-to-end (E) configuration |
| 74 |
+ |
* epsilon_X: well-depth parameter for cross (X) configuration |
| 75 |
+ |
* epsilon_S: well-depth parameter for side-by-side (S) configuration |
| 76 |
+ |
* epsilon_E: well depth parameter for end-to-end (E) configuration |
| 77 |
+ |
* dw: "softness" of the potential |
| 78 |
+ |
* |
| 79 |
+ |
* Additionally, there are two "universal" paramters to govern the overall |
| 80 |
+ |
* importance of the purely orientational (nu) and the mixed |
| 81 |
+ |
* orientational / translational (mu) parts of strength of the interactions. |
| 82 |
+ |
* These parameters have default or "canonical" values, but may be changed |
| 83 |
+ |
* as a force field option: |
| 84 |
+ |
* nu_: purely orientational part : defaults to 1 |
| 85 |
+ |
* mu_: mixed orientational / translational part : defaults to 2 |
| 86 |
+ |
*/ |
| 87 |
+ |
|
| 88 |
+ |
|
| 89 |
|
GB::GB() : name_("GB"), initialized_(false), mu_(2.0), nu_(1.0), forceField_(NULL) {} |
| 90 |
|
|
| 91 |
|
GayBerneParam GB::getGayBerneParam(AtomType* atomType) { |
| 209 |
|
simError(); |
| 210 |
|
} |
| 211 |
|
|
| 212 |
< |
RealType d1, l1, e1, er1, dw1; |
| 212 |
> |
RealType d1, l1, eX1, eS1, eE1, dw1; |
| 213 |
|
|
| 214 |
|
if (atomType->isGayBerne()) { |
| 215 |
|
GayBerneParam gb1 = getGayBerneParam(atomType); |
| 216 |
|
d1 = gb1.GB_d; |
| 217 |
|
l1 = gb1.GB_l; |
| 218 |
< |
e1 = gb1.GB_eps; |
| 219 |
< |
er1 = gb1.GB_eps_ratio; |
| 218 |
> |
eX1 = gb1.GB_eps_X; |
| 219 |
> |
eS1 = gb1.GB_eps_S; |
| 220 |
> |
eE1 = gb1.GB_eps_E; |
| 221 |
|
dw1 = gb1.GB_dw; |
| 222 |
|
} else if (atomType->isLennardJones()) { |
| 223 |
|
d1 = getLJSigma(atomType) / sqrt(2.0); |
| 186 |
– |
e1 = getLJEpsilon(atomType); |
| 224 |
|
l1 = d1; |
| 225 |
< |
er1 = 1.0; |
| 225 |
> |
eX1 = getLJEpsilon(atomType); |
| 226 |
> |
eS1 = eX1; |
| 227 |
> |
eE1 = eX1; |
| 228 |
|
dw1 = 1.0; |
| 229 |
|
} else { |
| 230 |
|
sprintf( painCave.errMsg, |
| 244 |
|
|
| 245 |
|
AtomType* atype2 = (*it).second; |
| 246 |
|
|
| 247 |
< |
RealType d2, l2, e2, er2, dw2; |
| 247 |
> |
RealType d2, l2, eX2, eS2, eE2, dw2; |
| 248 |
|
|
| 249 |
|
if (atype2->isGayBerne()) { |
| 250 |
|
GayBerneParam gb2 = getGayBerneParam(atype2); |
| 251 |
|
d2 = gb2.GB_d; |
| 252 |
|
l2 = gb2.GB_l; |
| 253 |
< |
e2 = gb2.GB_eps; |
| 254 |
< |
er2 = gb2.GB_eps_ratio; |
| 253 |
> |
eX2 = gb2.GB_eps_X; |
| 254 |
> |
eS2 = gb2.GB_eps_S; |
| 255 |
> |
eE2 = gb2.GB_eps_E; |
| 256 |
|
dw2 = gb2.GB_dw; |
| 257 |
|
} else if (atype2->isLennardJones()) { |
| 258 |
|
d2 = getLJSigma(atype2) / sqrt(2.0); |
| 219 |
– |
e2 = getLJEpsilon(atype2); |
| 259 |
|
l2 = d2; |
| 260 |
< |
er2 = 1.0; |
| 260 |
> |
eX2 = getLJEpsilon(atype2); |
| 261 |
> |
eS2 = eX2; |
| 262 |
> |
eE2 = eX2; |
| 263 |
|
dw2 = 1.0; |
| 264 |
|
} |
| 265 |
|
|
| 266 |
< |
GBInteractionData mixer; |
| 266 |
> |
GBInteractionData mixer1, mixer2; |
| 267 |
|
|
| 268 |
|
// Cleaver paper uses sqrt of squares to get sigma0 for |
| 269 |
|
// mixed interactions. |
| 270 |
|
|
| 271 |
< |
mixer.sigma0 = sqrt(d1*d1 + d2*d2); |
| 272 |
< |
mixer.xa2 = (l1*l1 - d1*d1)/(l1*l1 + d2*d2); |
| 273 |
< |
mixer.xai2 = (l2*l2 - d2*d2)/(l2*l2 + d1*d1); |
| 274 |
< |
mixer.x2 = (l1*l1 - d1*d1) * (l2*l2 - d2*d2) / |
| 271 |
> |
mixer1.sigma0 = sqrt(d1*d1 + d2*d2); |
| 272 |
> |
mixer1.xa2 = (l1*l1 - d1*d1)/(l1*l1 + d2*d2); |
| 273 |
> |
mixer1.xai2 = (l2*l2 - d2*d2)/(l2*l2 + d1*d1); |
| 274 |
> |
mixer1.x2 = (l1*l1 - d1*d1) * (l2*l2 - d2*d2) / |
| 275 |
|
((l2*l2 + d1*d1) * (l1*l1 + d2*d2)); |
| 276 |
+ |
|
| 277 |
+ |
mixer2.sigma0 = mixer1.sigma0; |
| 278 |
+ |
// xa2 and xai2 for j-i pairs are reversed from the same i-j pairing. |
| 279 |
+ |
// Swapping the particles reverses the anisotropy parameters: |
| 280 |
+ |
mixer2.xa2 = mixer1.xai2; |
| 281 |
+ |
mixer2.xai2 = mixer1.xa2; |
| 282 |
+ |
mixer2.x2 = mixer1.x2; |
| 283 |
|
|
| 284 |
|
// assumed LB mixing rules for now: |
| 285 |
|
|
| 286 |
< |
mixer.dw = 0.5 * (dw1 + dw2); |
| 287 |
< |
mixer.eps0 = sqrt(e1 * e2); |
| 286 |
> |
mixer1.dw = 0.5 * (dw1 + dw2); |
| 287 |
> |
mixer1.eps0 = sqrt(eX1 * eX2); |
| 288 |
> |
|
| 289 |
> |
mixer2.dw = mixer1.dw; |
| 290 |
> |
mixer2.eps0 = mixer1.eps0; |
| 291 |
> |
|
| 292 |
> |
RealType mi = RealType(1.0)/mu_; |
| 293 |
|
|
| 294 |
< |
RealType er = sqrt(er1 * er2); |
| 295 |
< |
RealType ermu = pow(er,(1.0 / mu_)); |
| 296 |
< |
RealType xp = (1.0 - ermu) / (1.0 + ermu); |
| 297 |
< |
RealType ap2 = 1.0 / (1.0 + ermu); |
| 245 |
< |
|
| 246 |
< |
mixer.xp2 = xp * xp; |
| 247 |
< |
mixer.xpap2 = xp * ap2; |
| 248 |
< |
mixer.xpapi2 = xp / ap2; |
| 294 |
> |
mixer1.xpap2 = (pow(eS1, mi) - pow(eE1, mi)) / (pow(eS1, mi) + pow(eE2, mi)); |
| 295 |
> |
mixer1.xpapi2 = (pow(eS2, mi) - pow(eE2, mi)) / (pow(eS2, mi) + pow(eE1, mi)); |
| 296 |
> |
mixer1.xp2 = (pow(eS1, mi) - pow(eE1, mi)) * (pow(eS2, mi) - pow(eE2, mi)) / |
| 297 |
> |
(pow(eS2, mi) + pow(eE1, mi)) / (pow(eS1, mi) + pow(eE2, mi)) ; |
| 298 |
|
|
| 299 |
+ |
// xpap2 and xpapi2 for j-i pairs are reversed from the same i-j pairing. |
| 300 |
+ |
// Swapping the particles reverses the anisotropy parameters: |
| 301 |
+ |
mixer2.xpap2 = mixer1.xpapi2; |
| 302 |
+ |
mixer2.xpapi2 = mixer1.xpap2; |
| 303 |
+ |
mixer2.xp2 = mixer1.xp2; |
| 304 |
+ |
|
| 305 |
|
// only add this pairing if at least one of the atoms is a Gay-Berne atom |
| 306 |
|
|
| 307 |
|
if (atomType->isGayBerne() || atype2->isGayBerne()) { |
| 310 |
|
key1 = make_pair(atomType, atype2); |
| 311 |
|
key2 = make_pair(atype2, atomType); |
| 312 |
|
|
| 313 |
< |
MixingMap[key1] = mixer; |
| 313 |
> |
MixingMap[key1] = mixer1; |
| 314 |
|
if (key2 != key1) { |
| 315 |
< |
MixingMap[key2] = mixer; |
| 315 |
> |
MixingMap[key2] = mixer2; |
| 316 |
|
} |
| 317 |
|
} |
| 318 |
|
} |
| 319 |
|
} |
| 320 |
|
|
| 321 |
< |
void GB::calcForce(InteractionData idat) { |
| 321 |
> |
void GB::calcForce(InteractionData &idat) { |
| 322 |
|
|
| 323 |
|
if (!initialized_) initialize(); |
| 324 |
|
|
| 325 |
< |
pair<AtomType*, AtomType*> key = make_pair(idat.atype1, idat.atype2); |
| 271 |
< |
GBInteractionData mixer = MixingMap[key]; |
| 325 |
> |
GBInteractionData mixer = MixingMap[idat.atypes]; |
| 326 |
|
|
| 327 |
|
RealType sigma0 = mixer.sigma0; |
| 328 |
|
RealType dw = mixer.dw; |
| 334 |
|
RealType xpap2 = mixer.xpap2; |
| 335 |
|
RealType xpapi2 = mixer.xpapi2; |
| 336 |
|
|
| 337 |
< |
Vector3d ul1 = idat.A1.getRow(2); |
| 338 |
< |
Vector3d ul2 = idat.A2.getRow(2); |
| 337 |
> |
// cerr << "atypes = " << idat.atypes.first->getName() << " " << idat.atypes.second->getName() << "\n"; |
| 338 |
> |
// cerr << "sigma0 = " <<mixer.sigma0 <<"\n"; |
| 339 |
> |
// cerr << "dw = " <<mixer.dw <<"\n"; |
| 340 |
> |
// cerr << "eps0 = " <<mixer.eps0 <<"\n"; |
| 341 |
> |
// cerr << "x2 = " <<mixer.x2 <<"\n"; |
| 342 |
> |
// cerr << "xa2 = " <<mixer.xa2 <<"\n"; |
| 343 |
> |
// cerr << "xai2 = " <<mixer.xai2 <<"\n"; |
| 344 |
> |
// cerr << "xp2 = " <<mixer.xp2 <<"\n"; |
| 345 |
> |
// cerr << "xpap2 = " <<mixer.xpap2 <<"\n"; |
| 346 |
> |
// cerr << "xpapi2 = " <<mixer.xpapi2 <<"\n"; |
| 347 |
|
|
| 348 |
< |
RealType a, b, g; |
| 348 |
> |
Vector3d ul1 = idat.A1->getRow(2); |
| 349 |
> |
Vector3d ul2 = idat.A2->getRow(2); |
| 350 |
|
|
| 351 |
< |
bool i_is_LJ = idat.atype1->isLennardJones(); |
| 352 |
< |
bool j_is_LJ = idat.atype2->isLennardJones(); |
| 351 |
> |
// cerr << "ul1 = " <<ul1<<"\n"; |
| 352 |
> |
// cerr << "ul2 = " <<ul2<<"\n"; |
| 353 |
|
|
| 354 |
+ |
RealType a, b, g; |
| 355 |
+ |
|
| 356 |
+ |
bool i_is_LJ = idat.atypes.first->isLennardJones(); |
| 357 |
+ |
bool j_is_LJ = idat.atypes.second->isLennardJones(); |
| 358 |
+ |
|
| 359 |
|
if (i_is_LJ) { |
| 360 |
|
a = 0.0; |
| 361 |
|
ul1 = V3Zero; |
| 362 |
|
} else { |
| 363 |
< |
a = dot(idat.d, ul1); |
| 363 |
> |
a = dot(*(idat.d), ul1); |
| 364 |
|
} |
| 365 |
|
|
| 366 |
|
if (j_is_LJ) { |
| 367 |
|
b = 0.0; |
| 368 |
|
ul2 = V3Zero; |
| 369 |
|
} else { |
| 370 |
< |
b = dot(idat.d, ul2); |
| 370 |
> |
b = dot(*(idat.d), ul2); |
| 371 |
|
} |
| 372 |
|
|
| 373 |
|
if (i_is_LJ || j_is_LJ) |
| 375 |
|
else |
| 376 |
|
g = dot(ul1, ul2); |
| 377 |
|
|
| 378 |
< |
RealType au = a / idat.rij; |
| 379 |
< |
RealType bu = b / idat.rij; |
| 378 |
> |
RealType au = a / *(idat.rij); |
| 379 |
> |
RealType bu = b / *(idat.rij); |
| 380 |
|
|
| 381 |
|
RealType au2 = au * au; |
| 382 |
|
RealType bu2 = bu * bu; |
| 383 |
|
RealType g2 = g * g; |
| 384 |
< |
|
| 384 |
> |
|
| 385 |
|
RealType H = (xa2 * au2 + xai2 * bu2 - 2.0*x2*au*bu*g) / (1.0 - x2*g2); |
| 386 |
|
RealType Hp = (xpap2*au2 + xpapi2*bu2 - 2.0*xp2*au*bu*g) / (1.0 - xp2*g2); |
| 387 |
|
|
| 388 |
+ |
// cerr << "au2 = " << au2 << "\n"; |
| 389 |
+ |
// cerr << "bu2 = " << bu2 << "\n"; |
| 390 |
+ |
// cerr << "g2 = " << g2 << "\n"; |
| 391 |
+ |
// cerr << "H = " << H << "\n"; |
| 392 |
+ |
// cerr << "Hp = " << Hp << "\n"; |
| 393 |
+ |
|
| 394 |
|
RealType sigma = sigma0 / sqrt(1.0 - H); |
| 395 |
|
RealType e1 = 1.0 / sqrt(1.0 - x2*g2); |
| 396 |
|
RealType e2 = 1.0 - Hp; |
| 397 |
|
RealType eps = eps0 * pow(e1,nu_) * pow(e2,mu_); |
| 398 |
< |
RealType BigR = dw*sigma0 / (idat.rij - sigma + dw*sigma0); |
| 398 |
> |
RealType BigR = dw*sigma0 / (*(idat.rij) - sigma + dw*sigma0); |
| 399 |
|
|
| 400 |
|
RealType R3 = BigR*BigR*BigR; |
| 401 |
|
RealType R6 = R3*R3; |
| 403 |
|
RealType R12 = R6*R6; |
| 404 |
|
RealType R13 = R6*R7; |
| 405 |
|
|
| 406 |
< |
RealType U = idat.vdwMult * 4.0 * eps * (R12 - R6); |
| 406 |
> |
RealType U = *(idat.vdwMult) * 4.0 * eps * (R12 - R6); |
| 407 |
|
|
| 408 |
|
RealType s3 = sigma*sigma*sigma; |
| 409 |
|
RealType s03 = sigma0*sigma0*sigma0; |
| 410 |
|
|
| 411 |
< |
RealType pref1 = - idat.vdwMult * 8.0 * eps * mu_ * (R12 - R6) / (e2 * idat.rij); |
| 411 |
> |
// cerr << "vdwMult = " << *(idat.vdwMult) << "\n"; |
| 412 |
> |
// cerr << "eps = " << eps <<"\n"; |
| 413 |
> |
// cerr << "mu = " << mu_ << "\n"; |
| 414 |
> |
// cerr << "R12 = " << R12 << "\n"; |
| 415 |
> |
// cerr << "R6 = " << R6 << "\n"; |
| 416 |
> |
// cerr << "R13 = " << R13 << "\n"; |
| 417 |
> |
// cerr << "R7 = " << R7 << "\n"; |
| 418 |
> |
// cerr << "e2 = " << e2 << "\n"; |
| 419 |
> |
// cerr << "rij = " << *(idat.rij) << "\n"; |
| 420 |
> |
// cerr << "s3 = " << s3 << "\n"; |
| 421 |
> |
// cerr << "s03 = " << s03 << "\n"; |
| 422 |
> |
// cerr << "dw = " << dw << "\n"; |
| 423 |
|
|
| 424 |
< |
RealType pref2 = idat.vdwMult * 8.0 * eps * s3 * (6.0*R13 - 3.0*R7) /(dw*idat.rij*s03); |
| 424 |
> |
RealType pref1 = - *(idat.vdwMult) * 8.0 * eps * mu_ * (R12 - R6) / |
| 425 |
> |
(e2 * *(idat.rij)); |
| 426 |
|
|
| 427 |
< |
RealType dUdr = - (pref1 * Hp + pref2 * (sigma0*sigma0*idat.rij/s3 + H)); |
| 427 |
> |
RealType pref2 = *(idat.vdwMult) * 8.0 * eps * s3 * (6.0*R13 - 3.0*R7) / |
| 428 |
> |
(dw* *(idat.rij) * s03); |
| 429 |
> |
|
| 430 |
> |
RealType dUdr = - (pref1 * Hp + pref2 * (sigma0 * sigma0 * |
| 431 |
> |
*(idat.rij) / s3 + H)); |
| 432 |
|
|
| 433 |
|
RealType dUda = pref1 * (xpap2*au - xp2*bu*g) / (1.0 - xp2 * g2) |
| 434 |
|
+ pref2 * (xa2 * au - x2 *bu*g) / (1.0 - x2 * g2); |
| 440 |
|
+ 8.0 * eps * mu_ * (R12 - R6) * (xp2*au*bu - Hp*xp2*g) / |
| 441 |
|
(1.0 - xp2 * g2) / e2 + 8.0 * eps * s3 * (3.0 * R7 - 6.0 * R13) * |
| 442 |
|
(x2 * au * bu - H * x2 * g) / (1.0 - x2 * g2) / (dw * s03); |
| 353 |
– |
|
| 443 |
|
|
| 444 |
< |
Vector3d rhat = idat.d / idat.rij; |
| 445 |
< |
Vector3d rxu1 = cross(idat.d, ul1); |
| 446 |
< |
Vector3d rxu2 = cross(idat.d, ul2); |
| 444 |
> |
// cerr << "pref = " << pref1 << " " << pref2 << "\n"; |
| 445 |
> |
// cerr << "dU = " << dUdr << " " << dUda <<" " << dUdb << " " << dUdg << "\n"; |
| 446 |
> |
|
| 447 |
> |
Vector3d rhat = *(idat.d) / *(idat.rij); |
| 448 |
> |
Vector3d rxu1 = cross(*(idat.d), ul1); |
| 449 |
> |
Vector3d rxu2 = cross(*(idat.d), ul2); |
| 450 |
|
Vector3d uxu = cross(ul1, ul2); |
| 359 |
– |
|
| 360 |
– |
idat.pot += U*idat.sw; |
| 361 |
– |
idat.f1 += dUdr * rhat + dUda * ul1 + dUdb * ul2; |
| 362 |
– |
idat.t1 += dUda * rxu1 - dUdg * uxu; |
| 363 |
– |
idat.t2 += dUdb * rxu2 - dUdg * uxu; |
| 364 |
– |
idat.vpair += U*idat.sw; |
| 451 |
|
|
| 452 |
+ |
(*(idat.pot))[VANDERWAALS_FAMILY] += U * *(idat.sw); |
| 453 |
+ |
*(idat.f1) += (dUdr * rhat + dUda * ul1 + dUdb * ul2) * *(idat.sw); |
| 454 |
+ |
*(idat.t1) += (dUda * rxu1 - dUdg * uxu) * *(idat.sw); |
| 455 |
+ |
*(idat.t2) += (dUdb * rxu2 + dUdg * uxu) * *(idat.sw); |
| 456 |
+ |
*(idat.vpair) += U; |
| 457 |
+ |
|
| 458 |
+ |
// cerr << "f1 term = " << (dUdr * rhat + dUda * ul1 + dUdb * ul2) * *(idat.sw) << "\n"; |
| 459 |
+ |
// cerr << "t1 term = " << (dUda * rxu1 - dUdg * uxu) * *(idat.sw) << "\n"; |
| 460 |
+ |
// cerr << "t2 term = " << (dUdb * rxu2 + dUdg * uxu) * *(idat.sw) << "\n"; |
| 461 |
+ |
// cerr << "vp term = " << U << "\n"; |
| 462 |
+ |
|
| 463 |
|
return; |
| 464 |
|
|
| 465 |
|
} |
| 466 |
|
|
| 467 |
< |
RealType GB::getSuggestedCutoffRadius(AtomType* at1, AtomType* at2) { |
| 467 |
> |
RealType GB::getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes) { |
| 468 |
|
if (!initialized_) initialize(); |
| 469 |
|
|
| 470 |
|
RealType cut = 0.0; |
| 471 |
|
|
| 472 |
< |
if (at1->isGayBerne()) { |
| 473 |
< |
GayBerneParam gb1 = getGayBerneParam(at1); |
| 472 |
> |
if (atypes.first->isGayBerne()) { |
| 473 |
> |
GayBerneParam gb1 = getGayBerneParam(atypes.first); |
| 474 |
|
RealType d1 = gb1.GB_d; |
| 475 |
|
RealType l1 = gb1.GB_l; |
| 476 |
|
// sigma is actually sqrt(2)*l for prolate ellipsoids |
| 477 |
< |
cut = max(cut, 2.5 * sqrt(2.0) * max(d1, l1)); |
| 478 |
< |
} else if (at1->isLennardJones()) { |
| 479 |
< |
cut = max(cut, 2.5 * getLJSigma(at1)); |
| 477 |
> |
cut = max(cut, RealType(2.5) * sqrt(RealType(2.0)) * max(d1, l1)); |
| 478 |
> |
} else if (atypes.first->isLennardJones()) { |
| 479 |
> |
cut = max(cut, RealType(2.5) * getLJSigma(atypes.first)); |
| 480 |
|
} |
| 481 |
|
|
| 482 |
< |
if (at2->isGayBerne()) { |
| 483 |
< |
GayBerneParam gb2 = getGayBerneParam(at2); |
| 482 |
> |
if (atypes.second->isGayBerne()) { |
| 483 |
> |
GayBerneParam gb2 = getGayBerneParam(atypes.second); |
| 484 |
|
RealType d2 = gb2.GB_d; |
| 485 |
|
RealType l2 = gb2.GB_l; |
| 486 |
< |
cut = max(cut, 2.5 * sqrt(2.0) * max(d2, l2)); |
| 487 |
< |
} else if (at1->isLennardJones()) { |
| 488 |
< |
cut = max(cut, 2.5 * getLJSigma(at2)); |
| 486 |
> |
cut = max(cut, RealType(2.5) * sqrt(RealType(2.0)) * max(d2, l2)); |
| 487 |
> |
} else if (atypes.second->isLennardJones()) { |
| 488 |
> |
cut = max(cut, RealType(2.5) * getLJSigma(atypes.second)); |
| 489 |
|
} |
| 490 |
|
|
| 491 |
|
return cut; |
