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namespace OpenMD{ |
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PotentialEnergyObjectiveFunction::PotentialEnergyObjectiveFunction(SimInfo* info, ForceManager* forceMan) |
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< |
: info_(info), forceMan_(forceMan), thermo(info) { |
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> |
: info_(info), forceMan_(forceMan), thermo(info) { |
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> |
shake_ = new Shake(info_); |
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} |
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RealType PotentialEnergyObjectiveFunction::value(const DynamicVector<RealType>& x) { |
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setCoor(x); |
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+ |
shake_->constraintR(); |
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forceMan_->calcForces(); |
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+ |
shake_->constraintF(); |
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return thermo.getPotential(); |
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} |
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void PotentialEnergyObjectiveFunction::gradient(DynamicVector<RealType>& grad, const DynamicVector<RealType>& x) { |
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|
| 64 |
< |
setCoor(x); |
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< |
forceMan_->calcForces(); |
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< |
getGrad(grad); |
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> |
setCoor(x); |
| 65 |
> |
shake_->constraintR(); |
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> |
forceMan_->calcForces(); |
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> |
shake_->constraintF(); |
| 68 |
> |
getGrad(grad); |
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} |
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RealType PotentialEnergyObjectiveFunction::valueAndGradient(DynamicVector<RealType>& grad, |
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const DynamicVector<RealType>& x) { |
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|
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< |
setCoor(x); |
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< |
forceMan_->calcForces(); |
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> |
setCoor(x); |
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> |
shake_->constraintR(); |
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> |
forceMan_->calcForces(); |
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> |
shake_->constraintF(); |
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getGrad(grad); |
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return thermo.getPotential(); |
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} |
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eulerAngle[2] = x[index++]; |
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|
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integrableObject->setEuler(eulerAngle); |
| 109 |
< |
} |
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> |
|
| 110 |
> |
if (integrableObject->isRigidBody()) { |
| 111 |
> |
RigidBody* rb = static_cast<RigidBody*>(integrableObject); |
| 112 |
> |
rb->updateAtoms(); |
| 113 |
> |
} |
| 114 |
> |
} |
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} |
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} |
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} |
