GMX_THROW(InternalError("Need to set reference density before normalizing it."));
}
- const real sumOfDensityData = std::accumulate(begin(referenceDensity_->asView()),
- end(referenceDensity_->asView()), 0.);
+ const real sumOfDensityData = std::accumulate(
+ begin(referenceDensity_->asView()), end(referenceDensity_->asView()), 0.);
for (float& referenceDensityVoxel : referenceDensity_->asView())
{
referenceDensityVoxel /= sumOfDensityData;
densityFittingSimulationParameters_.normalizeReferenceDensity();
}
forceProvider_ = std::make_unique<DensityFittingForceProvider>(
- parameters, densityFittingSimulationParameters_.referenceDensity(),
+ parameters,
+ densityFittingSimulationParameters_.referenceDensity(),
densityFittingSimulationParameters_.transformationToDensityLattice(),
densityFittingSimulationParameters_.localAtomSet(),
densityFittingSimulationParameters_.periodicBoundaryConditionType(),
- densityFittingSimulationParameters_.simulationTimeStep(), densityFittingState_);
+ densityFittingSimulationParameters_.simulationTimeStep(),
+ densityFittingState_);
forceProviders->addForceProvider(forceProvider_.get());
}
}