| 112 |
|
|
| 113 |
|
RealType Thermo::getPotential() { |
| 114 |
|
RealType potential = 0.0; |
| 115 |
– |
Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 116 |
– |
RealType shortRangePot_local = curSnapshot->statData[Stats::SHORT_RANGE_POTENTIAL] ; |
| 117 |
– |
|
| 118 |
– |
// Get total potential for entire system from MPI. |
| 119 |
– |
|
| 120 |
– |
#ifdef IS_MPI |
| 121 |
– |
|
| 122 |
– |
MPI_Allreduce(&shortRangePot_local, &potential, 1, MPI_REALTYPE, MPI_SUM, |
| 123 |
– |
MPI_COMM_WORLD); |
| 124 |
– |
potential += curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL]; |
| 115 |
|
|
| 116 |
< |
#else |
| 117 |
< |
|
| 128 |
< |
potential = shortRangePot_local + curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL]; |
| 129 |
< |
|
| 130 |
< |
#endif // is_mpi |
| 131 |
< |
|
| 116 |
> |
Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 117 |
> |
potential = curSnapshot->getShortRangePotential() + curSnapshot->getLongRangePotential(); |
| 118 |
|
return potential; |
| 119 |
|
} |
| 120 |
|
|
| 160 |
|
|
| 161 |
|
#endif //is_mpi |
| 162 |
|
|
| 163 |
< |
kinetic = kinetic * 0.5 / PhysicalConstants::energyConvert; |
| 163 |
> |
kinetic = kinetic * 0.5; |
| 164 |
|
return ( 2.0 * kinetic) / (info_->getNFluctuatingCharges()* PhysicalConstants::kb ); |
| 165 |
|
} |
| 166 |
|
|
