PoseBallsLite.hh

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// 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.
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/// @file   core/scoring/packing/PoseBallsLite.hh
/// @brief
/// @author

#ifndef INCLUDED_core_scoring_packing_PoseBallsLite_hh
#define INCLUDED_core_scoring_packing_PoseBallsLite_hh


// Project headers
// AUTO-REMOVED #include <core/pose/Pose.hh>
#include <core/id/AtomID.hh>
#include <core/id/AtomID_Map.hh>

#include <core/scoring/packing/Ball.hh>

#include <utility/pointer/ReferenceCount.hh>

#include <core/pose/Pose.fwd.hh>
#include <utility/vector1.hh>


namespace core {
namespace scoring {
namespace packing {

class PoseBallsLite : public utility::pointer::ReferenceCount {
public:
  ///@brief Automatically generated virtual destructor for class deriving directly from ReferenceCount
  virtual ~PoseBallsLite();

  // hmode = 0 --> no hydrogens
  // hmode = 1 --> polar H's
  // hmode = 2 --> all H's
  // in all cases, H area is added to the "parent" atom
  PoseBallsLite( core::pose::Pose const & pose, core::Size Hmode = 0, bool ignore_water = true );

  inline core::Size const & nballs() const {
    return nballs_;
  }

  inline core::Size const & id_to_index( core::id::AtomID const & aid ) const {
    return id_to_index_[aid];
  }

  inline core::id::AtomID const & index_to_id( core::Size const & index ) const {
    return index_to_id_[index];
  }

  inline Ball const & ball( core::Size const & index ) const {
    return balls_[index];
  }

  inline Ball const & ball( core::id::AtomID const & id ) const {
    return balls_[ id_to_index_[id] ];
  }

  inline Ball & ball( core::Size const & index ) { return balls_[index];  }
  inline Ball & ball( core::id::AtomID const & id ) { return balls_[ id_to_index_[id] ];  }

  inline core::Size const & atom_num( core::Size const & index ) const {
    return atom_num_[index];
  }
  inline core::Size const & res_num( core::Size const & index ) const {
    return res_num_[index];
  }


private:

  // core::pose::Pose pose_;
  core::Size nballs_;
  core::id::AtomID_Map<Size> id_to_index_;
  utility::vector1<core::id::AtomID> index_to_id_;
  utility::vector1<Ball> balls_;
  utility::vector1<core::Size>  atom_num_;
  utility::vector1<core::Size>  res_num_;

};

template< class T >
void
initialize_AtomID_Map( core::id::AtomID_Map<T> & map, PoseBallsLite const & pb ) {
  for( Size i = 1; i <= pb.nballs(); i++ ) {
    Size res_num = pb.res_num(i);
    Size atom_num = pb.atom_num(i);
    map.resize( std::max(map.size(),res_num) );
    map.resize( res_num, std::max(map.n_atom(res_num),atom_num) );
  }
}


} // namespace packing
} // namespace scoring
} // namespace core


#endif // INCLUDED_core_scoring_packing_PoseBallsLite_HH