SICFast.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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#ifndef INCLUDED_protocols_sic_dock_SICFast_hh
#define INCLUDED_protocols_sic_dock_SICFast_hh

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

#include <utility/vector1.hh>
#include <core/id/AtomID_Map.hh>
#include <core/kinematics/Stub.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/types.hh>
#include <protocols/sic_dock/xyzStripeHashPose.fwd.hh>
#include <utility/pointer/ReferenceCount.hh>




namespace protocols {
namespace sic_dock {

class SICFast : public utility::pointer::ReferenceCount {
public:
  typedef numeric::xyzVector<platform::Real> Vec;

  SICFast();
  SICFast(core::Real clash_dis);

  virtual ~SICFast();

  void init(
    core::pose::Pose const & pose1
  );

  void init(
    core::pose::Pose const & pose1,
    core::pose::Pose const & pose2
  );

  void init(
    core::pose::Pose const & pose1,
    core::id::AtomID_Map<platform::Real> const & clash_atoms1
  );

  void init(
    core::pose::Pose const & pose1,
    core::pose::Pose const & pose2,
    core::id::AtomID_Map<platform::Real> const & clash_atoms1, // currently >0 means include in clash check
    core::id::AtomID_Map<platform::Real> const & clash_atoms2  // could be nice if was clash radius
  );

  // return distace xmob*pose1 must move along ori to contact xfix*pose2
  double slide_into_contact(
    core::kinematics::Stub const & xmob,
    core::kinematics::Stub const & xfix,
    Vec                            ori
  ) const;

private:
  double CTD,CLD,CTD2,CLD2,BIN;
  xyzStripeHashPose *h1_,*h2_;
  utility::vector1<double> w1_,w2_;
};



} // namespace sic_dock
} // namespace protocols

#endif