RigidScore.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
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

#ifndef INCLUDED_protocols_sic_dock_RigidScore_hh
#define INCLUDED_protocols_sic_dock_RigidScore_hh

#include <protocols/sic_dock/RigidScore.fwd.hh>

#include <ObjexxFCL/FArray2D.hh>
#include <ObjexxFCL/FArray3D.hh>
#include <utility/vector1.hh>
#include <numeric/xyzVector.hh>
#include <core/id/AtomID_Map.hh>
#include <core/kinematics/Stub.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/types.hh>
#include <protocols/sic_dock/types.hh>
#include <protocols/sic_dock/xyzStripeHashPoseWithMeta.hh>
#include <utility/pointer/ReferenceCount.hh>
#include <protocols/loophash/LoopHashLibrary.hh>

namespace protocols {
namespace sic_dock {


class RigidScore : public utility::pointer::ReferenceCount {
protected:
  typedef platform::Real Real;
  typedef platform::Size Size;
  typedef core::pose::Pose Pose;
  typedef core::kinematics::Stub Stub;
  typedef numeric::xyzVector<Real> Vec;
  typedef numeric::xyzMatrix<Real> Mat;
  typedef utility::vector1<Vec> Vecs;
  typedef utility::vector1<Real> Reals;
  typedef utility::vector1<Size> Sizes;
  typedef utility::vector1<Stub> Stubs;
  typedef utility::vector1<RigidScoreCOP> Scores;
public:

  virtual ~RigidScore() {}

  virtual
  platform::Real
  score(
    Stub const & x1,
    Stub const & x2
  ) const = 0;

};


class CBScore : public RigidScore {
public:
  // Undefined, commenting out to fix PyRosetta build  CBScore(Real clash_dis, Real contact_dis);
  virtual ~CBScore(){}
  CBScore(
    Pose const & pose1,
    Pose const & pose2,
    Real clash_dis,
    Real contact_dis
  );
  platform::Real score( Stub const & x1, Stub const & x2 ) const;
//private:
  bool const hash_pose1_;
  platform::Real const clash_dis_, contact_dis_;
  Reals const weights_;
  Vecs const points_;
  xyzStripeHashPoseWithMeta const xyzhash_;
  // Pose const & pose1_,pose2_;
};


class LinkerScore : public RigidScore {
public:
  LinkerScore(
    Pose const & pose1,
    Pose const & pose2,
    Size max_loop_len,
    Size lookup_radius
  );
  virtual ~LinkerScore(){}
  platform::Real  score( Stub const & x1, Stub const & x2 ) const;
  // Undefined, commenting out to fix PyRosetta build  void dump_linkers( Stub const & x1, Stub const & x2 ) const;
private:
  protocols::loophash::LoopHashLibraryOP loop_hash_library_;
  Sizes const loopsizes_;
  platform::Size lookup_radius_;
  Pose const & pose1_,pose2_;
  TermInfo lowers1_,uppers1_,lowers2_,uppers2_;
  Real max_dis2_;
};



class EdgeStandScore : public RigidScore {
public:
  EdgeStandScore();
  virtual ~EdgeStandScore(){}
  // Undefined, commenting out to fix PyRosetta build  platform::Real score( Stub const & x1, Stub const & x2 ) const;
private:
  Vecs donors,acceptors;
};

class HelixScore : public RigidScore {
public:
  HelixScore();
  virtual ~HelixScore(){}
  // Undefined, commenting out to fix PyRosetta build  platform::Real score( Stub const & x1, Stub const & x2 ) const;
private:
};

class BuriedPolarScore : public RigidScore {
public:
  BuriedPolarScore(); // c'tor should store the buriend unsat polar coords
  virtual ~BuriedPolarScore(){}
  // Undefined, commenting out to fix PyRosetta build 
  // platform::Real score( Stub const & x1, Stub const & x2 ) const;
private:
  Vecs polars;
};

////// composite scores

class JointScore : public RigidScore {
public:
  JointScore(){}
  JointScore(
    Scores scores,
    Reals weights
  );
  void add_score(RigidScoreCOP score, Real weight);
  virtual ~JointScore(){}
  platform::Real score( Stub const & x1, Stub const & x2 ) const;
private:
  Scores scores_;
  Reals weights_;

};



// class CachedScore : public RigidScore {
// public:
//  CachedScore(RigidScoreCOP score);
//  virtual ~CachedScore(){}
//  platform::Real score( Stub const & x1, Stub const & x2 ) const;
// private:
//  RigidScoreCOP score_;
//  // some kind of 6 dof hash
// };






} // namespace sic_dock
} // namespace protocols

#endif