LK_BallInfo.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:
//
// This file is made available under the Rosetta Commons license.
// See http://www.rosettacommons.org/license
// (C) 199x-2007 University of Washington
// (C) 199x-2007 University of California Santa Cruz
// (C) 199x-2007 University of California San Francisco
// (C) 199x-2007 Johns Hopkins University
// (C) 199x-2007 University of North Carolina, Chapel Hill
// (C) 199x-2007 Vanderbilt University

/// @file   core/scoring/methods/LK_BallEnergy.hh
/// @brief  LK Solvation using hemisphere culling class declaration
/// @author David Baker
/// @author Andrew Leaver-Fay

#ifndef INCLUDED_core_scoring_methods_LK_BallInfo_HH
#define INCLUDED_core_scoring_methods_LK_BallInfo_HH


// Unit headers
// #include <core/scoring/methods/LK_BallEnergy.hh>

// // Package headers
// #include <core/scoring/methods/LK_BallEnergy.hh>
// #include <core/scoring/ScoringManager.hh>
// #include <core/scoring/NeighborList.hh>
// #include <core/scoring/EnergyGraph.hh>
// #include <core/scoring/etable/Etable.hh>
// #include <core/scoring/etable/count_pair/CountPairFunction.hh>
// #include <core/scoring/etable/count_pair/CountPairFactory.hh>
// #include <core/scoring/etable/count_pair/types.hh>

// // Project headers
#include <core/pose/Pose.fwd.hh>
// #include <core/scoring/ScoreFunction.hh>
// #include <ObjexxFCL/formatted.o.hh>
#include <core/conformation/Residue.hh>
// #include <core/conformation/ResidueFactory.hh>
// // #include <core/io/pdb/pose_io.hh> // HACK
// // #include <fstream> // HACK

// #include <core/scoring/constraints/AngleConstraint.hh>

// #include <core/options/util.hh> // HACK

// #include <core/util/prof.hh>
// #include <core/util/tracer.hh>
#include <basic/datacache/CacheableData.hh>

// #include <numeric/constants.hh>
// #include <numeric/xyz.functions.hh>

// #include <utility/vector1.functions.hh> // HACK
namespace core {
namespace scoring {
namespace methods {

/// @details  Stores the internal coordinates of an ideal water position
class WaterBuilder {
public:
  WaterBuilder(
               Vector const & water,
               conformation::Residue const & rsd,
               Size const atom1,
               Size const atom2,
               Size const atom3
               );

  Vector
  build( conformation::Residue const & rsd ) const;

private:
  Size atom1_;
  Size atom2_;
  Size atom3_;
  Vector xyz_local_;
};

typedef utility::vector1< WaterBuilder > WaterBuilders;


/// @details  Holds the locations of ideal waters attached to the atoms of a Residue
class LKB_ResidueInfo; // fwd
typedef utility::pointer::owning_ptr< LKB_ResidueInfo > LKB_ResidueInfoOP;

class LKB_ResidueInfo : public utility::pointer::ReferenceCount {
public:
  ///@brief Automatically generated virtual destructor for class deriving directly from ReferenceCount
  virtual ~LKB_ResidueInfo();
  typedef utility::vector1< Vector > Vectors;

public:

  LKB_ResidueInfo( pose::Pose const & pose, conformation::Residue const & rsd );

  LKB_ResidueInfo( LKB_ResidueInfo const & src );

  LKB_ResidueInfoOP
  clone() const;

  void
  build_waters( conformation::Residue const & rsd );

  utility::vector1< Vectors > const &
  waters() const { return waters_; }

  bool
  has_waters() const { return has_waters_; }


/////////////////////////////////////////////////////////////////////////////
// STATIC data
private:
/////////////////////////////////////////////////////////////////////////////

  typedef std::map< chemical::ResidueTypeCOP, utility::vector1< WaterBuilders > > WaterBuilderMap;
  static WaterBuilderMap water_builder_map_;

  void
  initialize_residue_type( chemical::ResidueType const & rsd_type ) const;

private:
  utility::vector1< Vectors > waters_;
  bool has_waters_;

};

typedef utility::pointer::owning_ptr< LKB_ResidueInfo > LKB_ResidueInfoOP;

class LKB_ResiduesInfo : public basic::datacache::CacheableData {
public:
  LKB_ResiduesInfo() {}

  LKB_ResiduesInfo( LKB_ResiduesInfo const & src );

  basic::datacache::CacheableDataOP
  clone() const;

  Size
  size() const { return residues_info_.size(); }

  LKB_ResidueInfo const &
  operator[]( Size const index ) const { return *( residues_info_[ index ] ); }

  LKB_ResidueInfo &
  operator[]( Size const index ) { return *( residues_info_[ index ] ); }

  void
  append( LKB_ResidueInfoOP rsd_info ) { residues_info_.push_back( rsd_info ); }

private:
  utility::vector1< LKB_ResidueInfoOP > residues_info_;

};

typedef LKB_ResiduesInfo LKB_PoseInfo;
typedef LKB_ResiduesInfo LKB_RotamerSetInfo;

typedef utility::pointer::owning_ptr< LKB_PoseInfo > LKB_PoseInfoOP;
typedef utility::pointer::owning_ptr< LKB_RotamerSetInfo > LKB_RotamerSetInfoOP;



}
}
}
#endif