message: handle ligand types properly (for default)
diff: @@ -379,8 +379,11 @@ void cnn_visualization::write_scores(const std::vector<float> scores,
  std::string score_string;
  //TODO: don't assume default map!
  - vector<int> rmap; //map atom types to position in grid vectors
  - GridMaker::createDefaultRecMap(rmap);
  + vector<int> typemap; //map atom types to position in grid vectors
  + if(isRec)
  + GridMaker::createDefaultRecMap(typemap);
  + else
  + GridMaker::createDefaultLigMap(typemap);
  float score_sum = 0;
  int Hadjust = 0; //number of hydrogen atoms seen
  @@ -400,7 +403,7 @@ void cnn_visualization::write_scores(const std::vector<float> scores,
  parsed_atom pa = parse_pdbqt_atom_string(line);
  float score = 0;
  - if(rmap[pa.sm] < 0) { //could be other types besides hydrogens
  + if(typemap[pa.sm] < 0) { //could be other types besides hydrogens
  score = 0;
  Hadjust++;
  }
  