util.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.
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/// @file   protocols/multistate_design/util.cc
/// @brief
/// @author Justin Ashworth wrote this, but Andrew Leaver-Fay copy-and-pasted it into this file.

// Unit headers
#include <protocols/multistate_design/util.hh>

// Package headers
#include <protocols/genetic_algorithm/Entity.hh>
#include <protocols/multistate_design/MultiStatePacker.hh>
// AUTO-REMOVED #include <protocols/multistate_design/SingleState.hh> // REQUIRED FOR WINDOWS

// Project headers
#include <core/chemical/ResidueType.hh>
#include <core/pack/task/PackerTask.hh>
// AUTO-REMOVED #include <core/pose/Pose.hh> // REQUIRED FOR WINDOWS 

// C++ headers
#include <set>

#include <utility/vector1.hh>


namespace protocols {
namespace multistate_design {

protocols::genetic_algorithm::EntityElements
list_amino_acid_options(
  core::Size i, // aka, residue index
  core::pack::task::ResidueLevelTask const & rtask
)
{
  using namespace core;
  using namespace core::chemical;
  using namespace protocols::genetic_algorithm;

  EntityElements choices;
  // to avoid duplicate AA's (such as for multiple histidine ResidueTypes)
  std::set< core::chemical::AA > aaset;
  std::list< ResidueTypeCOP > const & allowed( rtask.allowed_residue_types() );
  for ( std::list< ResidueTypeCOP >::const_iterator t( allowed.begin() ), end( allowed.end() );
        t != end; ++t ) {
    core::chemical::AA aa( (*t)->aa() );
    // avoid duplicate AA's (such as for multiple histidine ResidueTypes)
    if ( aaset.find( aa ) != aaset.end() ) continue;
    aaset.insert(aa);
    //TR(t_debug) << "adding choice " << aa << std::endl;
    choices.push_back( new PosType( i, aa ) );
  }
  return choices;
}

}
}