42 |
|
double* A; |
43 |
|
double* u_l; |
44 |
|
|
45 |
+ |
|
46 |
|
short int passedCalcPot = (short int)calcPot; |
47 |
|
short int passedCalcStress = (short int)calcStress; |
48 |
|
|
53 |
|
entry_plug->atoms[i]->zeroForces(); |
54 |
|
} |
55 |
|
|
56 |
< |
for(i=0; i<entry_plug->n_SRI; i++ ){ |
57 |
< |
entry_plug->sr_interactions[i]->calc_forces(); |
56 |
> |
for(i=0; i<entry_plug->n_mol; i++ ){ |
57 |
> |
entry_plug->molecules[i]->calc_forces(); |
58 |
|
} |
59 |
|
|
60 |
|
frc = Atom::getFrcArray(); |
62 |
|
trq = Atom::getTrqArray(); |
63 |
|
A = Atom::getAmatArray(); |
64 |
|
u_l = Atom::getUlArray(); |
64 |
– |
|
65 |
|
tau = entry_plug->tau; |
66 |
< |
|
66 |
> |
|
67 |
> |
|
68 |
|
isError = 0; |
69 |
|
entry_plug->lrPot = 0.0; |
70 |
|
|