RotamerSubsets.cc

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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/pack/RotamerSet/RotamerSets.cc
/// @brief  RotamerSets class implementation
/// @author Andrew Leaver-Fay (leaverfa@email.unc.edu)

// Unit Headers
#include <core/pack/rotamer_set/RotamerSubsets.hh>

// Package headers
#include <core/pack/rotamer_set/RotamerSet.hh>
#include <core/pack/rotamer_set/RotamerSubset.hh>

// Project headers
#include <core/conformation/Residue.hh>


// Utility headers
#include <utility/vector0.hh>
#include <utility/vector1.hh>

//Auto Headers
//#include <utility/integer_mapping.hh>
// C++


namespace core {
namespace pack {
namespace rotamer_set {

RotamerSubsets::RotamerSubsets(
  FixbbRotamerSets & source,
  utility::vector0< int > const & rotamer_subset
) :
  nmoltenres_( source.nmoltenres() ),
  total_residue_( source.total_residue() ),
  nrotamers_( rotamer_subset.size() ),
  set_of_rotamer_sets_( nmoltenres_ ),
  resid_2_moltenres_( source.resid_2_moltenres_vector() ),
  moltenres_2_resid_( source.moltenres_2_resid_vector() ),
  nrotamer_offsets_( nmoltenres_, 0 ),
  moltenres_for_rotamer_( nrotamers_, 0 ),
  nrotamers_for_moltenres_( nmoltenres_, 0 )
{
  /*subset_mapping rotamer_subset_map( source.nrotamers() );
  rotamer_subset_map.reserve_destination_size( rotamer_subset_map.size() );
  for ( Size ii = 0; ii < rotamer_subset.size(); ++ii ) {
    rotamer_subset_map.set_next_correspondence( rotamer_subset_map[ ii ] );
  }*/

  for ( Size ii = 0; ii < rotamer_subset.size(); ++ii ) {
    Size const ii_moltres = source.moltenres_for_rotamer( rotamer_subset[ ii ] );
    ++nrotamers_for_moltenres_[ ii_moltres ];
    moltenres_for_rotamer_[ ii + 1 ] = ii_moltres;
  }

  utility::vector1< utility::vector1< Size > > moltenres_subsets( nmoltenres_ );
  for ( Size ii = 1; ii <= nmoltenres_; ++ii ) {
    moltenres_subsets[ ii ].reserve( nrotamers_for_moltenres_[ ii ] );
    if ( ii > 1 ) {
      nrotamer_offsets_[ ii ] = nrotamer_offsets_[ ii - 1 ] + nrotamers_for_moltenres_[ ii - 1 ];
    }
  }

  for ( Size ii = 0; ii < rotamer_subset.size(); ++ii ) {
    Size const ii_rot = rotamer_subset[ ii ];
    Size const ii_moltres_id = source.moltenres_for_rotamer( ii_rot );
    Size const ii_local_rotno = source.rotid_on_moltenresidue( ii_rot );
    moltenres_subsets[ ii_moltres_id ].push_back( ii_local_rotno );
  }

  for ( Size ii = 1; ii <= nmoltenres_; ++ii ) {
    set_of_rotamer_sets_[ ii ] = new RotamerSubset(
      *source.rotamer_set_for_moltenresidue( ii ),
      moltenres_subsets[ ii ]
    );
  }
}


RotamerSubsets::~RotamerSubsets() {}

void
RotamerSubsets::update_offset_data()
{
  // count rotamers
  nrotamers_ = 0;
  for ( uint ii = 1; ii <= nmoltenres_; ++ii ) {
    nrotamers_for_moltenres_[ ii ] = set_of_rotamer_sets_[ii]->num_rotamers();
    nrotamers_ += set_of_rotamer_sets_[ii]->num_rotamers();
    if ( ii > 1 ) { nrotamer_offsets_[ ii ] = nrotamer_offsets_[ii - 1] + set_of_rotamer_sets_[ii - 1]->num_rotamers(); }
    else { nrotamer_offsets_[ ii ] = 0; }
  }

  moltenres_for_rotamer_.resize( nrotamers_ );
  uint count_rots_for_moltenres = 1;
  uint count_moltenres = 1;
  for ( uint ii = 1; ii <= nrotamers_; ++ii ) {
    moltenres_for_rotamer_[ ii ] = count_moltenres;
    if ( count_rots_for_moltenres == nrotamers_for_moltenres_[ count_moltenres ] )
    {
      count_rots_for_moltenres = 1;
      ++count_moltenres;
    } else {
      ++count_rots_for_moltenres;
    }
  }
}


uint RotamerSubsets::nrotamers() const { return nrotamers_;}
uint RotamerSubsets::nrotamers_for_moltenres( uint mresid ) const
{
  return rotamer_set_for_moltenresidue( mresid )->num_rotamers();
}

uint RotamerSubsets::nmoltenres() const { return nmoltenres_;}

uint RotamerSubsets::total_residue() const { return total_residue_; }

uint
RotamerSubsets::moltenres_2_resid( uint mresid ) const { return moltenres_2_resid_[ mresid ]; }

uint
RotamerSubsets::resid_2_moltenres( uint resid ) const { return resid_2_moltenres_[ resid ]; }

uint
RotamerSubsets::moltenres_for_rotamer( uint rotid ) const { return moltenres_for_rotamer_[ rotid ]; }

uint
RotamerSubsets::res_for_rotamer( uint rotid ) const { return moltenres_2_resid( moltenres_for_rotamer( rotid ) ); }

core::conformation::ResidueCOP
RotamerSubsets::rotamer( uint rotid ) const
{
  return rotamer_set_for_residue( res_for_rotamer( rotid ) )->rotamer( rotid_on_moltenresidue( rotid ) );
}

core::conformation::ResidueCOP
RotamerSubsets::rotamer_for_moltenres( uint moltenres_id, uint rotamerid ) const
{
  return rotamer_set_for_residue( moltenres_id )->rotamer( rotamerid );
}


uint
RotamerSubsets::nrotamer_offset_for_moltenres( uint mresid ) const { return nrotamer_offsets_[ mresid ]; }

RotamerSetCOP
RotamerSubsets::rotamer_set_for_residue( uint resid ) const { return set_of_rotamer_sets_[ resid_2_moltenres( resid ) ]; }

RotamerSetOP
RotamerSubsets::rotamer_set_for_residue( uint resid )  { return set_of_rotamer_sets_[ resid_2_moltenres( resid ) ]; }

RotamerSetCOP
RotamerSubsets::rotamer_set_for_moltenresidue( uint moltenresid ) const { return set_of_rotamer_sets_[ moltenresid ]; }


RotamerSetOP
RotamerSubsets::rotamer_set_for_moltenresidue( uint moltenresid ) { return set_of_rotamer_sets_[ moltenresid ]; }

/// convert rotid in full rotamer enumeration into rotamer id on its source residue
uint
RotamerSubsets::rotid_on_moltenresidue( uint rotid ) const
{
  return rotid - nrotamer_offsets_[ moltenres_for_rotamer_[ rotid ] ];
}

/// convert moltenres rotid to id in full rotamer enumeration
uint
RotamerSubsets::moltenres_rotid_2_rotid( uint moltenres, uint moltenresrotid ) const
{
  return moltenresrotid + nrotamer_offsets_[ moltenres ];
}


} // namespace rotamer_set
} // namespace pack
} // namespace core