| 110 |
|
double Thermo::getPotential() { |
| 111 |
|
double potential = 0.0; |
| 112 |
|
Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 113 |
< |
double potential_local = curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] + |
| 114 |
< |
curSnapshot->statData[Stats::SHORT_RANGE_POTENTIAL] ; |
| 113 |
> |
double shortRangePot_local = curSnapshot->statData[Stats::SHORT_RANGE_POTENTIAL] ; |
| 114 |
|
|
| 115 |
|
// Get total potential for entire system from MPI. |
| 116 |
|
|
| 117 |
|
#ifdef IS_MPI |
| 118 |
|
|
| 119 |
< |
MPI_Allreduce(&potential_local, &potential, 1, MPI_DOUBLE, MPI_SUM, |
| 119 |
> |
MPI_Allreduce(&shortRangePot_local, &potential, 1, MPI_DOUBLE, MPI_SUM, |
| 120 |
|
MPI_COMM_WORLD); |
| 121 |
+ |
potential += curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL]; |
| 122 |
|
|
| 123 |
|
#else |
| 124 |
|
|
| 125 |
< |
potential = potential_local; |
| 125 |
> |
potential = shortRangePot_local + curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL]; |
| 126 |
|
|
| 127 |
|
#endif // is_mpi |
| 128 |
|
|
| 227 |
|
stat[Stats::PRESSURE] = getPressure(); |
| 228 |
|
stat[Stats::VOLUME] = getVolume(); |
| 229 |
|
|
| 230 |
+ |
Mat3x3d tensor =getPressureTensor(); |
| 231 |
+ |
stat[Stats::PRESSURE_TENSOR_X] = tensor(0, 0); |
| 232 |
+ |
stat[Stats::PRESSURE_TENSOR_Y] = tensor(1, 1); |
| 233 |
+ |
stat[Stats::PRESSURE_TENSOR_Z] = tensor(2, 2); |
| 234 |
+ |
|
| 235 |
+ |
|
| 236 |
|
/**@todo need refactorying*/ |
| 237 |
|
//Conserved Quantity is set by integrator and time is set by setTime |
| 238 |
|
|
