libRosetta Users Guide

libRosetta Score Demo

This is a demo program that reads a PDB file, runs fullatom_energy() on the protein, and writes the score file.

// libRosetta headers
#include <rosetta/conformation/protein/Protein.hh>
#include <rosetta/conformation/builder/ProteinBuilder.hh>
#include <rosetta/io/pdb/read_pdb.hh>
#include <rosetta/options/option.hh>
#include <rosetta/scoring/fullatom_energy.hh>
#include <rosetta/scoring/initialize.hh>
#include <rosetta/scoring/io/score_file.hh>

// Standard library headers
#include <cstdlib>
#include <iostream>
#include <string>


/// @brief Demo of scoring a Protein with fullatom_energy
int
main( int argc, char * argv[] )
{
   using namespace rosetta;
   using namespace rosetta::conformation;
   using namespace rosetta::conformation::builder;
   using namespace rosetta::conformation::protein;
   using namespace rosetta::io::pdb;
   using namespace rosetta::options;
   using namespace rosetta::scoring;
   using namespace rosetta::scoring::io;
   using namespace std;
   typedef  ProteinBuilder::Proteins  Proteins;

   // Get command line options
   options::initialize().load( argc, argv, true );
   options::process();

   // Scoring initialization
   scoring::initialize();

   // Read the PDB
   Proteins proteins( read_pdb( argv[1] ) );

   // Grab the first protein
   Protein & protein( **proteins.begin() );

   // Score the protein
   cout << endl << "Scoring protein " << protein.id() << endl;
   fullatom_energy( protein );

   // Write the score file
   write_score_file( protein, protein.id() + ".fasc", "native", true );
}