PoseEvaluator.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.
// (c) This file is part of the Rosetta software suite and is made available under license.
// (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 relax_initialization_protocols
/// @brief initialization protocols for relax
/// @detailed
///   Contains currently: Classic Abinitio
///
///
/// @author Oliver Lange



#ifndef INCLUDED_protocols_evaluation_PoseEvaluator_hh
#define INCLUDED_protocols_evaluation_PoseEvaluator_hh


// Unit Headers
#include <protocols/evaluation/PoseEvaluator.fwd.hh>

// Package Headers

// Project Headers
#include <core/io/silent/silent.fwd.hh>
#include <core/pose/Pose.fwd.hh>

// ObjexxFCL Headers

// Utility headers
#include <utility/pointer/ReferenceCount.hh>
// AUTO-REMOVED #include <utility/vector1.hh>
//// C++ headers

// due to template function
#include <core/io/silent/SilentStruct.hh>

#include <utility/vector1.hh>



namespace protocols {
namespace evaluation {

class PoseEvaluator : public utility::pointer::ReferenceCount {
public:
  PoseEvaluator() {};
  virtual ~PoseEvaluator() {};
  // we may put a cache for user values into the pose, then it will just return a pose
  // or return just the Map from strings to values...

  ///@brief evaluate pose and store values in Silent_Struct
  virtual void apply( core::pose::Pose&, std::string tag, core::io::silent::SilentStruct &pss) const = 0;

  ///@brief direct application to SilentStruct...
  /// default implementation makes pose and calls "apply", you can overload if you don't need the pose-step
  virtual void apply( core::io::silent::SilentStruct &pss) const;
  virtual bool applicable( core::pose::Pose const& ) const { return true; }

  virtual core::Size size() const = 0;
  virtual std::string name( core::Size ) const = 0;

};

template <class T >
class SingleValuePoseEvaluator : public PoseEvaluator {
public:
  SingleValuePoseEvaluator( std::string name ) : name_( name ) {};

  ///@brief evaluate pose and store values in Silent_Struct
  /// why is this specific to a specific type of SilentStruct? that seems needlessly pointless and overly constraining.
  virtual void apply( core::pose::Pose&, std::string tag, core::io::silent::SilentStruct &pss) const;
  //  void apply( core::pose::Pose&, std::string tag, core::io::silent::SilentStruct &pss) const;

  using PoseEvaluator::apply;

  ///@brief evaluate pose
  virtual T apply( core::pose::Pose& ) const = 0;
  virtual bool applicable( core::pose::Pose const& ) const { return true; }

  //  void apply( core::pose::Pose&, std::string tag, core::io::silent::SilentStruct &pss) const;

  virtual core::Size size() const { return 1; }
  virtual std::string name( core::Size ) const {
    return name_;
  }

private:
  std::string name_;

};

//now also named PoseEvaluators ( see typedef below )
//typedef MetaPoseEvaluator PoseEvaluators; //moved to .fwd.hh, SML 09/09/2009

class MetaPoseEvaluator : public PoseEvaluator {
public:
  typedef PoseEvaluator Parent;
  typedef utility::vector1< PoseEvaluatorOP > EvaluatorList;

  MetaPoseEvaluator() {};

  virtual void
  apply( core::pose::Pose& pose, std::string tag, core::io::silent::SilentStruct &pss) const;

  void
  add_evaluation( PoseEvaluatorOP pe) {
    evaluators_.push_back( pe );
  }

  /// @brief clear the list of evaluators
  void
  clear() {
    evaluators_.clear();
  }

  //removes last element
  void
  pop_back() {
    evaluators_.pop_back();
  }

  MetaPoseEvaluator& operator<< ( PoseEvaluatorOP pe) {
    add_evaluation( pe );
    return *this;
  }

  Size size() const {
    Size s( 0 );
    for ( EvaluatorList::const_iterator it = evaluators_.begin(); it != evaluators_.end(); ++it ) {
      s += (*it)->size();
    }
    return s;
  }

  virtual std::string name( core::Size ind ) const;

  EvaluatorList const& evaluators() { return evaluators_; }

private:
  EvaluatorList evaluators_;
};


//@brief evaluate pose and store values in Silent_Struct
template< class T >
void SingleValuePoseEvaluator< T >::apply( core::pose::Pose &pose, std::string, core::io::silent::SilentStruct &pss) const {
  if ( applicable( pose ) ) pss.add_energy ( name_, apply( pose ) );
}

}
}
#endif