| 285 |
|
} |
| 286 |
|
} |
| 287 |
|
|
| 288 |
< |
void LJ::calcForce(AtomType* at1, AtomType* at2, Vector3d d, RealType rij, |
| 289 |
< |
RealType r2, RealType rcut, RealType sw, RealType vdwMult, |
| 290 |
< |
RealType vpair, RealType pot, Vector3d f1) { |
| 288 |
> |
void LJ::calcForce(AtomType* at1, AtomType* at2, Vector3d d, |
| 289 |
> |
RealType rij, RealType r2, RealType rcut, RealType sw, |
| 290 |
> |
RealType vdwMult, RealType &vpair, RealType &pot, |
| 291 |
> |
Vector3d &f1) { |
| 292 |
|
|
| 293 |
|
if (!initialized_) initialize(); |
| 294 |
|
|
| 348 |
|
|
| 349 |
|
calcForce(atype1, atype2, disp, *rij, *r2, *rcut, *sw, *vdwMult, *vpair, |
| 350 |
|
*pot, frc); |
| 351 |
+ |
|
| 352 |
+ |
f1[0] = frc.x(); |
| 353 |
+ |
f1[1] = frc.y(); |
| 354 |
+ |
f1[2] = frc.z(); |
| 355 |
+ |
|
| 356 |
|
return; |
| 357 |
|
} |
| 358 |
|
|
| 359 |
< |
void LJ::getLJfunc(const RealType r, RealType pot, RealType deriv) { |
| 359 |
> |
void LJ::getLJfunc(RealType r, RealType &pot, RealType &deriv) { |
| 360 |
> |
|
| 361 |
|
RealType ri = 1.0 / r; |
| 362 |
|
RealType ri2 = ri * ri; |
| 363 |
|
RealType ri6 = ri2 * ri2 * ri2; |
| 364 |
|
RealType ri7 = ri6 * ri; |
| 365 |
|
RealType ri12 = ri6 * ri6; |
| 366 |
|
RealType ri13 = ri12 * ri; |
| 367 |
< |
|
| 367 |
> |
|
| 368 |
|
pot = 4.0 * (ri12 - ri6); |
| 369 |
|
deriv = 24.0 * (ri7 - 2.0 * ri13); |
| 370 |
+ |
|
| 371 |
|
return; |
| 372 |
|
} |
| 373 |
+ |
|
| 374 |
|
|
| 366 |
– |
|
| 375 |
|
void LJ::setLJDefaultCutoff(RealType *thisRcut, int *sP, int *sF) { |
| 376 |
|
shiftedPot_ = (bool)(*sP); |
| 377 |
|
shiftedFrc_ = (bool)(*sF); |
