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; |