message: compute atom gradients for lrp
diff: @@ -170,6 +170,7 @@ void CNNScorer::lrp(const model& m, const string& layer_to_ignore, bool zero_val
  mgrid->setReceptor<atom>(m.get_fixed_atoms());
  mgrid->setLigand<atom,vec>(m.get_movable_atoms(),m.coordinates());
  mgrid->setLabels(1); //for now pose optimization only
  + mgrid->enableAtomGradients();
  net->Forward();
  if(zero_values)
  