86 |
|
double potential_local; |
87 |
|
double potential; |
88 |
|
int el, nSRI; |
89 |
< |
SRI** sris; |
89 |
> |
Molecule* molecules; |
90 |
|
|
91 |
< |
sris = entry_plug->sr_interactions; |
91 |
> |
molecules = entry_plug->molecules; |
92 |
|
nSRI = entry_plug->n_SRI; |
93 |
|
|
94 |
|
potential_local = 0.0; |
95 |
|
potential_local += entry_plug->lrPot; |
96 |
|
|
97 |
< |
for( el=0; el<nSRI; el++ ){ |
98 |
< |
potential_local += sris[el]->get_potential(); |
97 |
> |
for( el=0; el<entry_plug->n_mol; el++ ){ |
98 |
> |
potential_local += molecules[el].getPotential(); |
99 |
|
} |
100 |
|
|
101 |
|
// Get total potential for entire system from MPI. |