ImplicitFastClashCheck.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   src/core/scoring/ImplicitFastClashCheck.hh
/// @brief  does implicit fast clash checking WRT the provided pose
/// @author Will Sheffler (will@sheffler.me)

#ifndef INCLUDED_protocols_scoring_ImplicitFastClashCheck_hh
#define INCLUDED_protocols_scoring_ImplicitFastClashCheck_hh

#include <core/types.hh>
// AUTO-REMOVED #include <core/kinematics/Stub.hh>
#include <core/pose/Pose.fwd.hh>
#include <numeric/xyzVector.hh>
#include <numeric/xyzTriple.hh>
#include <ObjexxFCL/FArray3D.hh>
#include <utility/vector1.hh>
// AUTO-REMOVED #include <utility/io/ozstream.hh>
#include <utility/pointer/ReferenceCount.hh>

#include <platform/types.hh>

#include <core/kinematics/Stub.fwd.hh>
#include <utility/io/ozstream.fwd.hh>


namespace protocols {
namespace scoring {

class ImplicitFastClashCheck : public utility::pointer::ReferenceCount {

public:
  ///@brief Automatically generated virtual destructor for class deriving directly from ReferenceCount
  virtual ~ImplicitFastClashCheck();

  ImplicitFastClashCheck(
    core::pose::Pose const & pose_in,
    core::Real clash_dis
  );

  ImplicitFastClashCheck(
    core::pose::Pose const & pose_in,
    core::Real clash_dis,
    utility::vector1<core::Size> ignore
  );

  ImplicitFastClashCheck(
    utility::vector1<core::pose::Pose> const & poses_in,
    core::Real clash_dis,
    utility::vector1<core::Size> ignore
  );

  void
  init_clash_check(
    utility::vector1<core::pose::Pose> const & poses,
    core::Real neighbor_cutoff,
    utility::vector1<core::Size> ignore
  );

  bool
  clash_check(
    numeric::xyzVector<core::Real> const & pp
  ) const;

  platform::uint
  clash_count(
    numeric::xyzVector<core::Real> const & pp
  ) const;

  bool
  clash_check(
    numeric::xyzVector<core::Real> const & pp,
    core::Size resno
  ) const;

  // bool
  // clash_check(
  //  core::pose::Pose const & pose,
  //  core::Size refrsd
  // ) const;
  //
  // bool
  // clash_check(
  //  core::kinematics::Stub const & stub,
  //  numeric::xyzVector<core::Real> pos
  // ) const;
  //
  bool
  clash_check_trimer(
    core::pose::Pose const & pose,
    Size refrsd
  ) const;

  void
  dump_debug_pdb(
    utility::io::ozstream & out,
    core::kinematics::Stub const & stub,
    char chain = 'Z'
  ) const;

  void
  dump_debug_pdb(
    std::string const & fname,
    core::kinematics::Stub const & stub,
    char chain = 'Z'
  ) const;

  bool
  clash_check_test( numeric::xyzVector<core::Real> const & pp ) const;

  core::Size size() {
    return points_.size();
  }

private:

  core::pose::PoseCOP pose_;

  utility::vector1<numeric::xyzVector<core::Real> > points_;

  utility::vector1<core::Size> resno_;

  utility::vector1<core::Size> atomno_;

  ObjexxFCL::FArray3D< utility::vector1<unsigned int> > cubes_;

  numeric::xyzVector<core::Real> bbl_;

  numeric::xyzTriple< core::Size > cube_dim_;

  core::Real side_inv_, neighbor_cutoff_, neighbor_cutoff_sq_;

  ObjexxFCL::FArray3D< utility::vector1<numeric::xyzVector<core::Real> > > cubes_ca_;
  numeric::xyzVector<core::Real> bbl_ca_;
  numeric::xyzTriple< core::Size > cube_dim_ca_;
  core::Real side_inv_ca_, neighbor_cutoff_ca_, neighbor_cutoff_sq_ca_;

};

} // namespace scoring {
} // namespace protocols {

#endif // INCLUDED_protocols_scoring_methods_ImplicitFastClashCheck_hh