message: add output with higher score precision
diff: @@ -367,13 +367,23 @@ void cnn_visualization::write_scores(const std::vector<float> scores,
  boost::filesystem::path file_name_path(file_name);
  file_name = method + "_" + file_name_path.stem().string() + ".pdbqt";
  + std::string extended_file_name = file_name + ".ext";
  - std::ofstream out_file;
  - out_file.open(file_name);
  + for(int i = 0; i < 2; i++)
  + {
  + std::ofstream curr_out_file;
  + if(i == 0)
  + {
  + curr_out_file.open(file_name);
  + }
  + else
  + {
  + curr_out_file.open(extended_file_name);
  + }
  - out_file << "VIS METHOD: " << method << '\n';
  - out_file << "CNN MODEL: " << cnnopts.cnn_model << '\n';
  - out_file << "CNN WEIGHTS: " << cnnopts.cnn_weights << '\n';
  + curr_out_file << "VIS METHOD: " << method << '\n';
  + curr_out_file << "CNN MODEL: " << cnnopts.cnn_model << '\n';
  + curr_out_file << "CNN WEIGHTS: " << cnnopts.cnn_weights << '\n';
  std::stringstream mol_stream(mol_string);
  std::string line;
  @@ -414,16 +424,25 @@ void cnn_visualization::write_scores(const std::vector<float> scores,
  }
  score_stream << std::fixed << std::setprecision(5) << score;
  - out_file << line.substr(0, 61);
  + curr_out_file << line.substr(0, 61);
  score_string = score_stream.str();
  + if(i == 0)
  + {
  + curr_out_file.width(5);
  score_string.resize(5);
  - out_file.width(5);
  - out_file.fill('.');
  - out_file << std::right << score_string;
  - out_file << line.substr(66) << '\n';
  + }
  + else
  + {
  + curr_out_file.width(7);
  + score_string.resize(7);
  + }
  + curr_out_file.fill('.');
  + curr_out_file << std::right << score_string;
  + curr_out_file << line.substr(66) << '\n';
  }
  else {
  - out_file << line << '\n';
  + curr_out_file << line << '\n';
  + }
  }
  }
  }
  