FingerprintMultifunc.hh

Go to the documentation of this file.

// -*- 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.

/// @file   protocols/pockets/FingerprintMultifunc.hh
/// @brief  Fingerprint comparison multifunction class
/// @author Ragul Gowthaman


#ifndef INCLUDED_protocols_pockets_FingerprintMultifunc_hh
#define INCLUDED_protocols_pockets_FingerprintMultifunc_hh

// Package headers
#include <core/optimization/types.hh>
#include <core/optimization/Multifunc.hh>
// AUTO-REMOVED #include <protocols/pockets/Fingerprint.hh>

#include <protocols/pockets/Fingerprint.fwd.hh>
#include <protocols/pockets/FingerprintMultifunc.fwd.hh>
#include <utility/vector1.hh>


namespace protocols {
namespace pockets {

/// @brief Atom tree multifunction class
class FingerprintMultifunc : public core::optimization::Multifunc {

public: // Creation

  // c-tor
  FingerprintMultifunc(
    NonPlaidFingerprint & nfp_in,
    PlaidFingerprint & pfp_in,
    core::Real const & missing_point_weight,
    core::Real const & steric_weight,
    core::Real const & extra_point_weight
  );

  /// @brief Destructor
  inline
  virtual
  ~FingerprintMultifunc()
  {}

public: // Methods

  // func
  virtual
  core::Real
  operator ()( core::optimization::Multivec const & vars ) const;

  // dfunc
  virtual
  void
  dfunc( core::optimization::Multivec const & vars, core::optimization::Multivec & dE_dvars ) const;

  using core::optimization::Multifunc::dump;

  /// @brief Error state reached; dump out current pdb.
  virtual
  void
  dump( core::optimization::Multivec const & vars ) const;

private:

  NonPlaidFingerprint & nfp_;
  PlaidFingerprint & pfp_;
  core::Real missing_pt_;
  core::Real steric_;
  core::Real extra_pt_;

}; // FingerprintMultifunc


} // namespace Pockets
} // namespace protocols


#endif // INCLUDED_protocols_pockets_FingerprintMultifunc_HH