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 |
|
|