DisulfideFilter.hh

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// vi: set ts=2 sw=2 noet:
//
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/// @file devel/protein_interface_design/filters/DisulfideFilter.hh
/// @brief Filters for interfaces which could form a disulfide bond between
/// docking partners.
/// @author Spencer Bliven <blivens@u.washington.edu>
/// @date Created 4/30/2009

#ifndef INCLUDED_protocols_protein_interface_design_filters_DisulfideFilter_hh
#define INCLUDED_protocols_protein_interface_design_filters_DisulfideFilter_hh


// Project Headers
#include <protocols/filters/Filter.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/types.hh>
#include <utility/tag/Tag.fwd.hh>
#include <protocols/moves/DataMap.fwd.hh>
#include <protocols/moves/Mover.fwd.hh>

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

// C++ headers

#include <core/scoring/disulfides/CentroidDisulfidePotential.fwd.hh>
#include <utility/vector1.hh>


// Unit headers

namespace protocols {
namespace protein_interface_design {
namespace filters {

/**
 * @brief Filters for structures which could form a disulfide bond across the
 * docking interface.
 *
 * @details Use this filter when you are trying to design one docking member
 * so that it forms a disulfide bond to one or more target residues of the other
 * docking partner. The filter does not consider the indentities of the residues
 * involved, only their Cb position.
 *
 * This filter only applies to centroid poses. Calling it with a full atom pose
 * will result in everything failing.
 *
 * @author Spencer Bliven <blivens@u.washington.edu>
 */
class DisulfideFilter : public protocols::filters::Filter
{
private:
  typedef protocols::filters::Filter parent;
public:
  /// @brief default ctor
  DisulfideFilter();
  /// @brief copy ctor
  DisulfideFilter(DisulfideFilter const& df);
  ///@brief Constructor with a single target residue
  DisulfideFilter( core::Size targetResidue );
  ///@brief Constructor with multiple target residues
  /// @details targets may come from either binding partner. If no targets
  ///   are specified for one target, all residues on the interface will be
  ///   concidered.
  DisulfideFilter( utility::vector1<core::Size> const& targetResidues );
  virtual bool apply( core::pose::Pose const & pose ) const;
  virtual void report( std::ostream & out, core::pose::Pose const & pose ) const;
  virtual core::Real report_sm( core::pose::Pose const & pose ) const;
  virtual protocols::filters::FilterOP clone() const {
    return new DisulfideFilter( *this );
  }
  virtual protocols::filters::FilterOP fresh_instance() const{
    return new DisulfideFilter();
  }

  virtual ~DisulfideFilter();
  void parse_my_tag( utility::tag::TagPtr const tag,
    protocols::moves::DataMap &,
    protocols::filters::Filters_map const &,
    protocols::moves::Movers_map const &,
    core::pose::Pose const & );
private:
  /// @brief a list of residues which may participate in the disulfide.
  /// @details If either docking partner has no target residues specified,
  ///   all interface residues will be allowed to disulfide bond.
  utility::vector1<core::Size> targets_;
  /// @brief for calculating centroid disulfide energies
  static const core::scoring::disulfides::CentroidDisulfidePotential potential_;
  /// @brief Which jump defines the interface where the targets lie?
  Size rb_jump_;
};

} // filters
} // protein_interface_design
} // devel

#endif //INCLUDED_protocols_protein_interface_design_filters_DisulfideFilter_HH_