message: getReceptor optimisation
diff: @@ -369,26 +369,26 @@ void CNNScorer::setReceptor(const model& m){
  if(receptor_coords.size() == 0 ){ // Do once at setup
  sz n = m.get_fixed_atoms().size();
  - receptor_coords.reserve(n); // Reserve memory, but size() == 0
  - for(size_t i = 0 ; i < n; i++){
  - const atom& a = m.get_fixed_atoms()[i];
  - const vec& coord = a.coords;
  - receptor_coords.push_back(coord);
  - }
  + // Reserve memory, but size() == 0
  + receptor_coords.reserve(n + m.get_movable_atoms().size());
  - // Insert inflex
  + // Insert flex
  receptor_coords.insert(
  receptor_coords.begin(),
  - m.coordinates().cbegin() + m.m_num_movable_atoms,
  - m.coordinates().cend()
  - );
  + m.coordinates().cbegin(),
  + m.coordinates().cbegin() + num_flex_atoms);
  - // Insert flex
  + // Insert inflex
  receptor_coords.insert(
  receptor_coords.begin(),
  - m.coordinates().cbegin(),
  - m.coordinates().cbegin() + num_flex_atoms
  - );
  + m.coordinates().cbegin() + m.m_num_movable_atoms,
  + m.coordinates().cend());
  +
  + for(size_t i = 0 ; i < n; i++){
  + const atom& a = m.get_fixed_atoms()[i];
  + const vec& coord = a.coords;
  + receptor_coords.push_back(coord);
  + }
  }
  else{ // Update flex coordinates at every call
  std::copy(
  