HolesParamsRes.hh

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// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*-
// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
// (c) This file is part of the Rosetta software suite and is made available under license.
// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

/// @file   core/scoring/packing/HolesParamsRes.cc
/// @brief  Packing Score Params
/// @author Will Sheffler

#ifndef INCLUDED_core_scoring_packing_HolesParamsRes_hh
#define INCLUDED_core_scoring_packing_HolesParamsRes_hh

#include <core/types.hh>

#include <basic/database/open.hh>
#include <basic/options/option.hh>

#include <utility/io/izstream.hh>
#include <utility/exit.hh>

// option key includes

#include <basic/options/keys/holes.OptionKeys.gen.hh>

#include <utility/vector1.hh>




namespace core {
namespace scoring {
namespace packing {


class HolesParamsRes {
public:

  HolesParamsRes( std::string fname = std::string("") ) {
    read_data_file( fname );
  }

  void read_data_file( std::string fname ) {
    using namespace std;
    using namespace utility;
    using namespace basic::options;
    using namespace basic::options::OptionKeys;
    using namespace utility;

    res_size_["ALA"] =  5;
      res_size_["ARG"] = 11;
      res_size_["ASN"] =  8;
      res_size_["ASP"] =  8;
      res_size_["CYS"] =  6;
      res_size_["GLN"] =  9;
      res_size_["GLU"] =  9;
      res_size_["GLY"] =  4;
      res_size_["HIS"] = 10;
      res_size_["ILE"] =  8;
      res_size_["LEU"] =  8;
      res_size_["LYS"] =  9;
      res_size_["MET"] =  8;
      res_size_["PHE"] = 11;
      res_size_["PRO"] =  8;
      res_size_["SER"] =  6;
      res_size_["THR"] =  7;
      res_size_["TRP"] = 14;
      res_size_["TYR"] = 12;
      res_size_["VAL"] =  7;

    utility::io::izstream in;
    if( "" != fname ) {
      in.close();
      in.clear();
      in.open( fname.c_str() );
    } else {
      std::string paramfile = (std::string)( basic::options::option[ basic::options::OptionKeys::holes::params ]() );
      if( paramfile[0] == '/' || paramfile[0] == '.' || paramfile[0] == '~' ) {
        in.close();
        in.clear();
        in.open( paramfile.c_str() );
      } else {
        basic::database::open( in, paramfile );
      }
    }
    string s;
    core::Real r;
    in >> s;
    while( s != "END" ) {
      if( s == "INTERCEPT" ) {
        in >> r;
        rho_ = r;
      } else {
        if( res_size_.find(s) == res_size_.end() ) {
          std::cerr << "HOLES: can't find res type '" << s << "'" << endl;
          utility_exit_with_message( "HOLES: can't find res type" );
        }
        residues_.push_back(s);
        int size = res_size_[s];
        params_[s].reserve(24*size+1);
        for( int i = 1; i <= 24*size+1; i++ ) {
          in >> r;
          params_[s].push_back(r);
        }
      }
      in >> s;
    }
  }

  utility::vector1<core::Real> const & param(std::string res) const {
    return params_.find(res)->second;
  }

  core::Real rho() const { return rho_; }

  core::Real rho( std::string res ) const {
    if( have_params(res) )
      return params_.find(res)->second[params_.find(res)->second.size()];
    else return 0;
  }

  std::string residues( core::Size i ) const {
    return residues_[i];
  }

  bool have_params( std::string res ) const {
    return params_.find(res) != params_.end();
  }

private:
  utility::vector1<std::string> residues_;
  std::map<std::string,core::Size> res_size_;
  std::map<std::string,utility::vector1<core::Real> > params_;
  core::Real rho_;
};

} // end packing
} // end scoring
} // end core

#endif // INCLUDED_core_scoring_packing_HolesParamsRes_HH