| 144 |
|
tempTau = curSnapshot->statData.getTau(); |
| 145 |
|
tempTau *= factor_; |
| 146 |
|
curSnapshot->statData.setTau(tempTau); |
| 147 |
– |
|
| 148 |
– |
// sprintf(painCave.errMsg, "Before Calc_Restraint_Forces\n"); |
| 149 |
– |
// painCave.isFatal = 0; |
| 150 |
– |
// simError(); |
| 147 |
|
|
| 148 |
|
// do crystal restraint forces for thermodynamic integration |
| 149 |
|
if (simParam->getUseSolidThermInt()) { |
| 154 |
|
vHarm_ = restraint_->getVharm(); |
| 155 |
|
curSnapshot->statData[Stats::VHARM] = vHarm_; |
| 156 |
|
} |
| 161 |
– |
|
| 162 |
– |
// sprintf(painCave.errMsg, "After Calc_Restraint_Forces\n"); |
| 163 |
– |
// painCave.isFatal = 0; |
| 164 |
– |
// simError(); |
| 157 |
|
|
| 158 |
|
} |
| 159 |
|
|