message: removed useless copies from receptor setup
diff: @@ -330,41 +330,34 @@ void CNNScorer::setLigand(const model& m){
  void CNNScorer::setReceptor(const model& m){
  if(receptor_atoms.size() == 0){
  - // Get receptor flexible atoms
  - atomv flexible_atoms = atomv(
  +
  + // Insert flexible residues movable atoms
  + receptor_atoms.insert(
  + receptor_atoms.end(),
  m.get_movable_atoms().cbegin(),
  m.get_movable_atoms().cbegin() + m.ligands[0].node.begin
  );
  - // Get inflex atoms
  - atomv inflex_atoms = atomv(
  + // Get number of movable atoms in flexible residues
  + num_flex_atoms = receptor_atoms.size();
  +
  + // Insert inflex atoms
  + receptor_atoms.insert(
  + receptor_atoms.end(),
  m.get_movable_atoms().cbegin() + m.m_num_movable_atoms,
  m.get_movable_atoms().cend()
  );
  - if(!cnnopts.flexopt){ // No atoms from flexible residues should be present
  - CHECK_EQ(flexible_atoms.size(), 0);
  - CHECK_EQ(inflex_atoms.size(), 0);
  + if(!cnnopts.flexopt){
  + // No atoms from flexible residues should be present
  + CHECK_EQ(receptor_atoms.size(), 0);
  }
  - receptor_atoms.insert( // Insert flexible residues movable atoms
  - receptor_atoms.end(),
  - flexible_atoms.cbegin(),
  - flexible_atoms.cend()
  - );
  - receptor_atoms.insert( // Insert inflex atoms
  - receptor_atoms.end(),
  - inflex_atoms.cbegin(),
  - inflex_atoms.cend()
  - );
  receptor_atoms.insert( // Insert fixed receptor atoms
  receptor_atoms.end(),
  m.get_fixed_atoms().cbegin(),
  m.get_fixed_atoms().cend()
  );
  -
  - // Get number of residues
  - num_flex_atoms = flexible_atoms.size();
  }
  if(receptor_coords.size() == 0 ){
  