PointGraph.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/conformation/PointGraph.cc
/// @brief  Graph for detecting neighbors; vertices store points, edges store square distances
/// @author Andrew Leaver-Fay (aleaverfay@gmail.com)
/// @author Sam DeLuca
/// @author Doug Renfrew


// Unit Headers
#include <core/conformation/PointGraph.hh>

// Project Headers
#include <core/conformation/Residue.hh>
#include <core/chemical/ResidueType.hh>
#include <core/conformation/Conformation.hh>

#include <core/conformation/PointGraphData.hh>
#include <core/graph/UpperEdgeGraph.hh>
#include <utility/vector1.hh>


namespace core {
namespace conformation {

void
residue_point_graph_from_conformation(
  Conformation const & conformation,
  PointGraph & pg
)
{
  pg.set_num_vertices( conformation.size() );
  for ( platform::Size ii = 1, ii_end = conformation.size(); ii <= ii_end; ++ii ) {
    pg.get_vertex( ii ).data().xyz() = conformation.residue(ii).xyz( conformation.residue( ii ).nbr_atom() );
  }
}

} // namespace conformation
} // namespace core