| 26 |
|
|
| 27 |
|
//calc rCut and rList |
| 28 |
|
|
| 29 |
< |
entry_plug->rCut = 2.5 * bigSigma; |
| 30 |
< |
if(entry_plug->rCut > (entry_plug->boxLx / 2.0)) |
| 31 |
< |
entry_plug->rCut = entry_plug->boxLx / 2.0; |
| 32 |
< |
if(entry_plug->rCut > (entry_plug->boxLy / 2.0)) |
| 33 |
< |
entry_plug->rCut = entry_plug->boxLy / 2.0; |
| 34 |
< |
if(entry_plug->rCut > (entry_plug->boxLz / 2.0)) |
| 35 |
< |
entry_plug->rCut = entry_plug->boxLz / 2.0; |
| 36 |
< |
|
| 37 |
< |
entry_plug->rList = entry_plug->rCut + 1.0; |
| 38 |
< |
|
| 29 |
> |
entry_plug->setRcut( 2.5 * bigSigma ); |
| 30 |
|
} |
| 31 |
|
|
| 32 |
|
void ForceFields::doForces( int calcPot, int calcStress ){ |
| 38 |
|
double* A; |
| 39 |
|
double* u_l;; |
| 40 |
|
DirectionalAtom* dAtom; |
| 41 |
+ |
SimState* config; |
| 42 |
|
|
| 43 |
|
short int passedCalcPot = (short int)calcPot; |
| 44 |
|
short int passedCalcStress = (short int)calcStress; |
| 54 |
|
entry_plug->molecules[i].calcForces(); |
| 55 |
|
} |
| 56 |
|
|
| 57 |
+ |
config = entry_plug->getConfiguration(); |
| 58 |
|
|
| 59 |
< |
|
| 60 |
< |
frc = Atom::getFrcArray(); |
| 61 |
< |
pos = Atom::getPosArray(); |
| 62 |
< |
trq = Atom::getTrqArray(); |
| 63 |
< |
A = Atom::getAmatArray(); |
| 71 |
< |
u_l = Atom::getUlArray(); |
| 59 |
> |
frc = config->getFrcArray(); |
| 60 |
> |
pos = config->getPosArray(); |
| 61 |
> |
trq = config->getTrqArray(); |
| 62 |
> |
A = config->getAmatArray(); |
| 63 |
> |
u_l = config->getUlArray(); |
| 64 |
|
|
| 65 |
|
isError = 0; |
| 66 |
|
entry_plug->lrPot = 0.0; |
