From dd85ec86de1bded2600d5473acbf33e8547e6004 Mon Sep 17 00:00:00 2001 From: Luthaf Date: Mon, 27 May 2024 16:43:39 +0200 Subject: [PATCH] Some more cppcheck fixes --- src/metatensor/metatensor.cpp | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/src/metatensor/metatensor.cpp b/src/metatensor/metatensor.cpp index fdd8a0edd0..d59aba578d 100644 --- a/src/metatensor/metatensor.cpp +++ b/src/metatensor/metatensor.cpp @@ -538,11 +538,10 @@ MetatensorPlumedAction::MetatensorPlumedAction(const ActionOptions& options): // Now that we now both n_samples and n_properties, we can setup the // PLUMED-side storage for the computed CV if (output->per_atom) { - auto selected_atoms = this->evaluations_options_->get_selected_atoms(); - if (selected_atoms.has_value()) { - this->n_samples_ = static_cast(selected_atoms.value()->count()); - } else { + if (selected_atoms.empty()) { this->n_samples_ = static_cast(this->atomic_types_.size(0)); + } else { + this->n_samples_ = static_cast(selected_atoms.size()); } } else { this->n_samples_ = 1; @@ -746,7 +745,7 @@ void MetatensorPlumedAction::calculate() { } void MetatensorPlumedAction::apply() { - auto* value = this->getPntrToComponent(0); + const auto* value = this->getPntrToComponent(0); if (!value->forcesWereAdded()) { return; }