ElecAtom.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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// (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
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/// @file   core/scoring/hackelec/ElecAtom.hh
/// @brief
/// @author Andrew Leaver-Fay (aleaverfay@gmail.com)

// Unit Headers
#include <core/scoring/hackelec/ElecAtom.hh>

// Project Headers
#include <core/conformation/Atom.hh>
#include <core/conformation/Residue.hh>
#include <core/types.hh>

// STL Headers
#include <iostream>

// Numceric Headers
#include <numeric/xyzVector.hh>

#include <utility/vector1.hh>


namespace core {
namespace scoring {
namespace hackelec {


ElecAtom::ElecAtom() : parent(), isbb_( false ), is_hydrogen_( false ), charge_( 0.0 ) {}

ElecAtom::ElecAtom( conformation::Residue const & res, Size atom_index )
:
  parent( res.atom( atom_index ) ),
  isbb_( res.atom_is_backbone( atom_index ) ),
  is_hydrogen_( false ),
  charge_( res.atomic_charge( atom_index ) )
{}

ElecAtom::~ElecAtom() {}

/// @brief send a description of the atom to standard out
void
ElecAtom::print() const { print( std::cout ); }

/// @brief send a description of the atom to an output stream
void
ElecAtom::print( std::ostream & os ) const
{
  os << "atom type: " << type() << " charge: " << charge_;
  os << " isbb: " << isbb_;
  os << " (" << xyz().x();
  os << ", " << xyz().y();
  os << ", " << xyz().z() << ")" << std::endl;
}

std::ostream & operator << ( std::ostream & os, ElecAtom const & atom )
{
  atom.print( os );
  return os;
}

} // namespace hackelec
} // namespace scoring
} // namespace core