| # | Line 70 | Line 70 | namespace OpenMD{ | |
|---|---|---|
| 70 | ||
| 71 | RealType PotentialEnergyObjectiveFunction::valueAndGradient(DynamicVector<RealType>& grad, | |
| 72 | const DynamicVector<RealType>& x) { | |
| 73 | – | |
| 73 | setCoor(x); | |
| 74 | shake_->constraintR(); | |
| 75 | forceMan_->calcForces(); | |
| # | Line 131 | Line 130 | namespace OpenMD{ | |
| 130 | integrableObject != NULL; | |
| 131 | integrableObject = mol->nextIntegrableObject(j)) { | |
| 132 | myGrad = integrableObject->getGrad(); | |
| 133 | < | for (size_t k = 0; k < myGrad.size(); ++k) { |
| 133 | > | |
| 134 | > | for (size_t k = 0; k < myGrad.size(); ++k) { |
| 135 | grad[index++] = myGrad[k]; | |
| 136 | } | |
| 137 | } | |
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