AtomicContactCountFilter.hh

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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/protein_interface_design/filters/AtomicContactCountFilter.hh
/// @brief 
/// @author Alex Ford (fordas@uw.edu)

#ifndef INCLUDED_protocols_protein_interface_design_filters_AtomicContactCountFilter_hh
#define INCLUDED_protocols_protein_interface_design_filters_AtomicContactCountFilter_hh

// Project Headers
#include <core/scoring/ScoreFunction.hh>
#include <core/pack/task/TaskFactory.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/types.hh>
#include <protocols/filters/Filter.hh>
#include <utility/tag/Tag.fwd.hh>
#include <protocols/moves/DataMap.fwd.hh>
#include <protocols/moves/Mover.fwd.hh>
#include <core/scoring/ScoreType.hh>
#include <core/pack/task/TaskFactory.fwd.hh>
#include <string>

#include <protocols/protein_interface_design/filters/AtomicContactCountFilter.fwd.hh>

namespace protocols {
namespace protein_interface_design {
namespace filters {

class AtomicContactCountFilter : public protocols::filters::Filter
{
  public:
    AtomicContactCountFilter();
    AtomicContactCountFilter(core::Real distance_cutoff);
    AtomicContactCountFilter( AtomicContactCountFilter const & copy );

    virtual protocols::filters::FilterOP clone() const;
    virtual protocols::filters::FilterOP fresh_instance() const;
    virtual ~AtomicContactCountFilter();

    // @brief Filter name
    virtual std::string name() const { return "AtomicContactCountFilter"; }

    void initialize_all_atoms(core::pack::task::TaskFactoryOP task_factory = NULL);

    void initialize_cross_jump(core::Size jump, std::string sym_dof_name = "", core::pack::task::TaskFactoryOP task_factory = NULL, bool normalize_by_sasa = false);

    void initialize_cross_chain(core::pack::task::TaskFactoryOP task_factory = NULL, bool normalize_by_sasa = false, bool detect_chains_for_interface_by_task = false);

    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 & );
  
    /// @brief Returns true if the given pose passes the filter, false otherwise.
    virtual bool apply( core::pose::Pose const & /*pose*/ ) const { return true; }

    /// @brief used to report filter internals through a score or silent file
    // to determine that derived class has not overridden }
    virtual core::Real report_sm( core::pose::Pose const & pose ) const { return compute(pose); }

    core::Real compute( core::pose::Pose const &) const;
    
  private:
    //TODO Alex Ford Add support for specified chain mode, need to add chain-id resolution to tag parsing.
    //TODO Alex Ford Likely even better to abstract chain detection & jump code into an interface sasa calculator
    // and compute the sasa value there.
    enum Mode { ALL, CROSS_CHAIN_DETECTED, CROSS_CHAIN_ALL, CROSS_JUMP };

    core::pack::task::TaskFactoryOP task_factory_;
    core::Real distance_cutoff_;

    Mode filter_mode_;
    bool normalize_by_sasa_;

    core::Size jump_;
    std::string sym_dof_name_;
};

}
}
}

#endif