designability_score.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_designability_score_hh
#define INCLUDED_protocols_sic_dock_designability_score_hh

#include <core/kinematics/Stub.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/types.hh>

namespace protocols{
namespace sic_dock{

void
get_xform_stats(
  core::kinematics::Stub const & sir,
  core::kinematics::Stub const & sjr,
  platform::Real& dx, platform::Real& dy, platform::Real& dz,
  platform::Real& ex, platform::Real& ey, platform::Real& ez
);

struct
XfoxmScore
{
  char *hh,*he,*hl,*ee,*el,*ll;

  XfoxmScore(
    std::string datadir
  );

  void
  fillarray(
    char *a, std::string fname
  );

  void
  makebinary(
    char *a, std::string fname
  );

  float
  score(
    core::kinematics::Stub const & s1,
    core::kinematics::Stub const & s2,
    char ss1, char ss2
  ) const;

  float
  score(
    core::pose::Pose const & pose,
    platform::Size rsd1,
    platform::Size rsd2
  ) const;

  float
  score(
    core::pose::Pose & pose,
    bool compute_ss = true    
  ) const;

  float
  score(
    core::pose::Pose const & pose
  ) const;
};

} // end namespace sic_dock
} // end namespace protocols

#endif // INCLUDED_protocols_sic_dock_designability_score_hh