| 153 |
|
double sampleTime = info->sampleTime; |
| 154 |
|
double statusTime = info->statusTime; |
| 155 |
|
double thermalTime = info->thermalTime; |
| 156 |
+ |
double resetTime = info->resetTime; |
| 157 |
|
|
| 158 |
+ |
|
| 159 |
|
double currSample; |
| 160 |
|
double currThermal; |
| 161 |
|
double currStatus; |
| 162 |
< |
|
| 162 |
> |
double currReset; |
| 163 |
> |
|
| 164 |
|
int calcPot, calcStress; |
| 165 |
|
int isError; |
| 166 |
|
|
| 182 |
|
thermalize(); |
| 183 |
|
} |
| 184 |
|
|
| 182 |
– |
calcPot = 0; |
| 183 |
– |
calcStress = 0; |
| 184 |
– |
currSample = sampleTime; |
| 185 |
– |
currThermal = thermalTime; |
| 186 |
– |
currStatus = statusTime; |
| 187 |
– |
|
| 185 |
|
calcPot = 0; |
| 186 |
|
calcStress = 0; |
| 187 |
|
currSample = sampleTime + info->getTime(); |
| 188 |
|
currThermal = thermalTime+ info->getTime(); |
| 189 |
|
currStatus = statusTime + info->getTime(); |
| 190 |
+ |
currReset = resetTime + info->getTime(); |
| 191 |
|
|
| 192 |
|
dumpOut->writeDump(info->getTime()); |
| 193 |
|
statOut->writeStat(info->getTime()); |
| 227 |
|
calcStress = 0; |
| 228 |
|
currStatus += statusTime; |
| 229 |
|
} |
| 230 |
+ |
|
| 231 |
+ |
if (info->resetIntegrator){ |
| 232 |
+ |
if (info->getTime() >= currReset){ |
| 233 |
+ |
this->resetIntegrator(); |
| 234 |
+ |
currReset += resetTime; |
| 235 |
+ |
} |
| 236 |
+ |
} |
| 237 |
|
|
| 238 |
|
#ifdef IS_MPI |
| 239 |
|
strcpy(checkPointMsg, "successfully took a time step."); |
| 356 |
|
// rotate about the x-axis |
| 357 |
|
angle = dt2 * ji[0] / I[0][0]; |
| 358 |
|
this->rotate(1, 2, angle, ji, A); |
| 354 |
– |
|
| 359 |
|
|
| 360 |
|
dAtom->setJ(ji); |
| 361 |
|
dAtom->setA(A); |
| 753 |
|
template<typename T> void Integrator<T>::thermalize(){ |
| 754 |
|
tStats->velocitize(); |
| 755 |
|
} |
| 756 |
+ |
|
| 757 |
+ |
template<typename T> double Integrator<T>::getConservedQuantity(void){ |
| 758 |
+ |
return tStats->getTotalE(); |
| 759 |
+ |
} |
