PositionDdGInfo.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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#ifndef INCLUDED_core_io_ddg_PositionDdGInfo_hh
#define INCLUDED_core_io_ddg_PositionDdGInfo_hh

// Unit header
#include <core/io/ddg/PositionDdGInfo.fwd.hh>

// Utility headers
#include <utility/pointer/ReferenceCount.hh>

#include <fstream>

#include <core/types.hh>
#include <core/chemical/AA.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <utility/vector1.hh>
#include <map>


namespace core{
namespace io {
namespace PositionDdGInfo{

  using namespace core;
  using namespace scoring;

  // the following functions added by flo may '11 to read in ddg prediction output files
  // so that this info can be used in other protocols

  /// @brief small helper class  that stores the ddGs for mutations
  /// at a given position. camel case gets weird when trying to write
  /// words containing ddG...
  class PositionDdGInfo : public utility::pointer::ReferenceCount {

  public:

    PositionDdGInfo(
            core::Size seqpos,
            core::chemical::AA wt_aa
            );

    virtual ~PositionDdGInfo();

    void
    add_mutation_ddG(
             core::chemical::AA aa,
             core::Real ddG
             );

    core::Size
    seqpos() const {
      return seqpos_; }

    core::chemical::AA
    wt_aa() const {
      return wt_aa_; }

    std::map< core::chemical::AA, core::Real > const &
    mutation_ddGs() const {
      return mutation_ddGs_; }


  private:
    core::Size seqpos_;
    core::chemical::AA wt_aa_;
    std::map< core::chemical::AA, core::Real > mutation_ddGs_;

  };


  /// @brief function that reads in a ddg predictions out file
  /// and returns the info in it as a map of PositionDdGInfo
  const std::map< core::Size, PositionDdGInfoOP >
  read_ddg_predictions_file( std::string filename );


}//namespace ddG
}//namespace io
} //namespace core

#endif