lib/AtomicFeaturizer.cpp
// another value ctor: build from a pdb or mol2 file
another value ctor: build from a pdb or mol2 file
another value ctor : build from a pdb or mol2 file
AtomicFeaturizer::AtomicFeaturizer(string pdb){
  if (pdb.find(".pdb") != std::string::npos){
    mol = Molecule::readPDB(pdb);
  }
  else{
    cout << "PDB extension not found; try with Mol2." << endl;
    mol = Molecule::readMol2(pdb);
  }
  cout << "============================================================" << endl;
  string fn = pdb;
  cout << "Input: " << fn << endl;
  cout << "Number of Atoms: " << mol->getAtmVecSize() << endl;
  cout << "Number of Residues: " << mol->getResVecSize() << endl;
  cout << "Number of Chains: " << mol->getChnVecSize() << endl;
  mol->selAll();
  mol->assignAtmInx();
}
AtomicFeaturizer :: AtomicFeaturizer ( string pdb ) { if ( pdb . find ( " " ) != std :: string :: npos ) { mol = Molecule :: readPDB ( pdb ) ; } else { cout << " " << endl ; mol = Molecule :: readMol2 ( pdb ) ; } cout << " " << endl ; string fn = pdb ; cout << " " << fn << endl ; cout << " " << mol -> getAtmVecSize ( ) << endl ; cout << " " << mol -> getResVecSize ( ) << endl ; cout << " " << mol -> getChnVecSize ( ) << endl ; mol -> selAll ( ) ; mol -> assignAtmInx ( ) ; }
another value ctor: build from a pdb or mol2 file
another value ctor : build from a pdb or mol2 file
/* Print out current molecule info */ // set atminx for easier 2-D lookup tables