145 |
|
tempTau *= factor_; |
146 |
|
curSnapshot->statData.setTau(tempTau); |
147 |
|
|
148 |
+ |
// sprintf(painCave.errMsg, "Before Calc_Restraint_Forces\n"); |
149 |
+ |
// painCave.isFatal = 0; |
150 |
+ |
// simError(); |
151 |
+ |
|
152 |
|
// do crystal restraint forces for thermodynamic integration |
153 |
|
if (simParam->getUseSolidThermInt()) { |
154 |
|
|
158 |
|
vHarm_ = restraint_->getVharm(); |
159 |
|
curSnapshot->statData[Stats::VHARM] = vHarm_; |
160 |
|
} |
161 |
+ |
|
162 |
+ |
// sprintf(painCave.errMsg, "After Calc_Restraint_Forces\n"); |
163 |
+ |
// painCave.isFatal = 0; |
164 |
+ |
// simError(); |
165 |
|
|
166 |
|
} |
167 |
|
|