message: removed useless distinction with flexopt
diff: @@ -326,7 +326,9 @@ void CNNScorer::setLigand(const model& m){
  CHECK_EQ(ligand_atoms.size(), ligand_coords.size());
  }
  -// Concatenate movable and fixed receptor atoms
  +// Extracts receptor atoms and coordinates
  +// Flex and inflex coordinates are taken from the model's movable atoms
  +// Flex coordinates are stored at the beginning, then inflex, then fixed
  void CNNScorer::setReceptor(const model& m){
  if(receptor_atoms.size() == 0){ // Do once at setup
  @@ -433,9 +435,6 @@ float CNNScorer::score(model& m, bool compute_gradient, float& affinity,
  if (!cnnopts.move_minimize_frame && !cnnopts.flexopt) { //if fixed_receptor, rec_conf will be identify
  mgrid->setReceptor(receptor_atoms, receptor_coords, m.rec_conf.position, m.rec_conf.orientation);
  }
  - else if(cnnopts.flexopt){
  - mgrid->setReceptor(receptor_atoms, receptor_coords);
  - }
  else { //don't move receptor
  mgrid->setReceptor(receptor_atoms, receptor_coords);
  current_center = mgrid->getGridCenter(); //has been recalculated from ligand
  