message: moved resize at more appropriate place
diff: @@ -307,12 +307,10 @@ void CNNScorer::setLigand(const model& m){
  sz n = m.get_movable_atoms().size();
  - // Preallocation (on first call)
  - ligand_coords.reserve(n);
  - ligand_smtypes.reserve(n);
  -
  // Get ligand types and radii
  if (ligand_smtypes.size() == 0){ // Do once at setup
  + ligand_coords.reserve(n);
  +
  auto cbegin = m.get_movable_atoms().cbegin() + m.ligands[0].node.begin;
  auto cend = m.get_movable_atoms().cbegin() + m.m_num_movable_atoms;
  @@ -326,6 +324,8 @@ void CNNScorer::setLigand(const model& m){
  auto cbegin = m.coordinates().cbegin() + m.ligands[0].node.begin;
  auto cend = m.coordinates().cbegin() + m.m_num_movable_atoms;
  if(ligand_coords.size() == 0){
  + ligand_smtypes.reserve(n);
  +
  // Back insertion on first call
  std::transform(cbegin, cend, std::back_inserter(ligand_coords),
  [](const vec& coord) -> float3 {return float3({coord[0], coord[1], coord[2]});}
  