MultiStateFitnessFunction.hh

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// vi: set ts=2 noet:
//
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/// @file MultiStateFitnessFunction.hh
/// @brief
/// @author ashworth

#ifndef INCLUDED_protocols_multistate_design_MultiStateFitnessFunction_hh
#define INCLUDED_protocols_multistate_design_MultiStateFitnessFunction_hh

#include <protocols/genetic_algorithm/Entity.fwd.hh>
#include <protocols/genetic_algorithm/FitnessFunction.hh>

#include <protocols/multistate_design/SingleState.fwd.hh>
// AUTO-REMOVED #include <protocols/multistate_design/MultiStateEntity.fwd.hh>

#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>

#include <protocols/multistate_design/MultiStateAggregateFunction.hh>
// AUTO-REMOVED #include <protocols/toolbox/PoseMetricCalculators/MetricValueGetter.hh>

#include <core/types.hh>
// AUTO-REMOVED #include <utility/vector1.hh>
#include <utility/pointer/owning_ptr.hh>

#include <protocols/multistate_design/MultiStateFitnessFunction.fwd.hh>
#include <protocols/toolbox/pose_metric_calculators/MetricValueGetter.fwd.hh>
#include <utility/vector1.hh>
#include <map>

#ifdef WIN32
  #include <protocols/multistate_design/SingleState.hh>
  #include <core/pose/Pose.hh>
#endif


namespace protocols {
namespace multistate_design {

class MultiStateFitnessFunction : public genetic_algorithm::FitnessFunction {

public:
  typedef utility::pointer::owning_ptr< MultiStateFitnessFunction > OP;

  MultiStateFitnessFunction();
  virtual ~MultiStateFitnessFunction();

  virtual void add_state( SingleStateOP state );
  virtual void add_state( core::pose::Pose const & pose, bool is_positive );

  virtual core::Real evaluate( protocols::genetic_algorithm::Entity & entity );
  virtual core::Real evaluate( protocols::genetic_algorithm::Entity & entity, core::Size single_state_num ) = 0;
  virtual core::Real evaluate_positive_states( protocols::genetic_algorithm::Entity & entity );

  virtual void set_aggregate_function( MultiStateAggregateFunction::COP aggregate_function );
  virtual MultiStateAggregateFunction::COP aggregate_function() const;

  virtual void set_scorefxn( core::scoring::ScoreFunctionCOP sf );
  virtual core::scoring::ScoreFunctionCOP scorefxn() const;

  ///@brief true const (read only) access to states
  virtual SingleStateCOPs const_states( bool positive_only = false ) const;
  virtual SingleStateCOPs positive_states() const;

  virtual core::Size num_states() const { return states_.size(); }
  virtual core::Size num_states( bool pos_neg ) const;
  virtual core::Size num_positive_states() const { return num_states( true ); }
  virtual core::Size num_negative_states() const { return num_states( false ); }

  virtual void add_metric_value_getter(
    std::string const & name,
    protocols::toolbox::pose_metric_calculators::MetricValueGetter const & metric_value_getter
  );

protected:
  typedef std::map<std::string, protocols::toolbox::pose_metric_calculators::MetricValueGetter> MetricValueGetterMap;

  virtual SingleStateOPs & states();
  MetricValueGetterMap const & metric_value_getters() const;

private:
  SingleStateOPs states_;
  MultiStateAggregateFunction::COP aggregate_function_;
  core::scoring::ScoreFunctionCOP scorefxn_;
  // pose(s) to track most fit trait set in real time (such as for graphics)
  utility::vector1< core::pose::PoseOP > best_entity_positive_states_;
  core::Real best_fitness_;
  MetricValueGetterMap metric_value_getters_;
};

} // namespace multistate_design
} // namespace protocols

#endif