SidechainStateAssignment.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.
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/// @file   core/pack/scmin/SidechainStateAssignment.hh
/// @brief
/// @author Andrew Leaver-Fay (aleaverfay@gmail.com)

// Unit Headers
#include <core/pack/scmin/SidechainStateAssignment.hh>

// Package Headers
#include <core/pack/scmin/AtomTreeCollection.hh>

// AUTO-REMOVED #include <core/conformation/Residue.hh> // REQUIRED FOR WINDOWS

#include <core/chemical/ResidueType.hh>
#include <utility/vector1.hh>


namespace core {
namespace pack {
namespace scmin {

SidechainStateAssignment::SidechainStateAssignment( Size nmoltenres ) :
  nmoltenres_( nmoltenres ),
  state_assignments_( nmoltenres ),
  original_rotamer_id_( nmoltenres, 0 ),
  energy_( 0.0 ),
  n_unassigned_( nmoltenres )
{}

SidechainStateAssignment::SidechainStateAssignment( SidechainStateAssignment const & src ) :
  nmoltenres_( src.nmoltenres_ ),
  state_assignments_( src.state_assignments_ ),
  original_rotamer_id_( src.original_rotamer_id_ ),
  energy_( src.energy_ ),
  n_unassigned_( src.n_unassigned_ )
{}

SidechainStateAssignment const &
SidechainStateAssignment::operator = ( SidechainStateAssignment const & rhs )
{
  if ( this != &rhs ) {
    nmoltenres_ =  rhs.nmoltenres_;
    state_assignments_ = rhs.state_assignments_;
    original_rotamer_id_ = rhs.original_rotamer_id_;
    energy_ = rhs.energy_;
    n_unassigned_ = rhs.n_unassigned_;
  }
  return *this;
}

scmin::ResidueAtomTreeCollectionMomento &
SidechainStateAssignment::state_momento( Size moltenresid )
{
  return state_assignments_[ moltenresid ];
}

void
SidechainStateAssignment::assign_state(
  Size moltenresid,
  Size orig_rotid
)
{
  assert( orig_rotid != 0 );
  if ( original_rotamer_id_[ moltenresid ] == 0 ) {
    assert( n_unassigned_ > 0 );
    --n_unassigned_;
  }
  original_rotamer_id_[ moltenresid ] = orig_rotid;
}

void SidechainStateAssignment::assign_energy( Real energy ) { energy_ = energy; }

scmin::ResidueAtomTreeCollectionMomento const &
SidechainStateAssignment::momento_for_moltenres( Size moltenresid ) const
{
  return state_assignments_[ moltenresid ];
}


Size
SidechainStateAssignment::orig_rotamer_id_for_moltenres( Size moltenres ) const
{
  return original_rotamer_id_[ moltenres ];
}

bool
SidechainStateAssignment::any_unassigned() const
{
  return n_unassigned_ != 0;
}

} // namespace scmin
} // namespace pack
} // namespace core