for (int step = 0; step < numSteps; step++)
{
- testData->update_->update_coords(
- testData->inputRecord_, step, &testData->mdAtoms_, &testData->state_, testData->f_,
- testData->forceCalculationData_, &testData->kineticEnergyData_,
- testData->velocityScalingMatrix_, etrtNONE, nullptr, false);
- testData->update_->finish_update(testData->inputRecord_, &testData->mdAtoms_,
- &testData->state_, nullptr, false);
+ testData->update_->update_coords(testData->inputRecord_,
+ step,
+ &testData->mdAtoms_,
+ &testData->state_,
+ testData->f_,
+ testData->forceCalculationData_,
+ &testData->kineticEnergyData_,
+ testData->velocityScalingMatrix_,
+ etrtNONE,
+ nullptr,
+ false);
+ testData->update_->finish_update(
+ testData->inputRecord_, &testData->mdAtoms_, &testData->state_, nullptr, false);
}
const auto xp = makeArrayRef(*testData->update_->xp()).subArray(0, testData->numAtoms_);
for (int i = 0; i < testData->numAtoms_; i++)