71 |
|
double Thermo::getPotential() { |
72 |
|
double potential = 0.0; |
73 |
|
Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
74 |
< |
double potential_local = curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL]; |
74 |
> |
double potential_local = curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] + |
75 |
> |
curSnapshot->statData[Stats::SHORT_RANGE_POTENTIAL] ; |
76 |
|
|
76 |
– |
SimInfo::MoleculeIterator i; |
77 |
– |
Molecule* mol; |
78 |
– |
for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) { |
79 |
– |
potential_local += mol->getPotential(); |
80 |
– |
} |
81 |
– |
|
77 |
|
// Get total potential for entire system from MPI. |
78 |
|
|
79 |
|
#ifdef IS_MPI |