OrbitalsLookup.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_core_scoring_orbitals_OrbitalsLookup_hh
#define INCLUDED_core_scoring_orbitals_OrbitalsLookup_hh

// Unit headers
#include <core/scoring/orbitals/OrbitalsLookup.fwd.hh>

#include <utility/vector1.hh>

#include <core/types.hh>

#include <core/chemical/orbitals/OrbitalTypeMapper.fwd.hh>

#include <numeric/interpolation/spline/Bicubic_spline.hh>
#include <numeric/interpolation/spline/Cubic_spline.hh>

#include <utility/pointer/ReferenceCount.hh>

#include <map>
#include <string>

#include <vector>
#include <core/scoring/ScoreFunction.fwd.hh>

namespace core {
namespace scoring {
namespace orbitals {

class OrbitalsLookup : public utility::pointer::ReferenceCount {
public:
  enum h_type { Hpol_scOrbH, Haro_scOrbH, Hpol_bbOrbH };


  OrbitalsLookup(
      utility::vector1< std::string > const & DHO_energies,
      utility::vector1< std::string > const & AOH_energies,
      utility::vector1< std::string > const & AOO_energies,
      utility::vector1< std::string > const & DOO_energies,
      utility::vector1< std::string > const & ACO_AOH_orb_Hpol_energies
      );

  utility::vector1< utility::vector1< core::Real > > parse_files(
      std::string const & file,
      std::map<core::Size, std::pair<core::Size, core::Size> > & orbital_angle_dist_map
  )const;

  void OrbHdist_cosDHO_energy (
    const h_type h_enum,
    const core::Size orb_type_name,
    const core::Real distance,
    const core::Real AOH_angle,
    core::Real & energy,
    core::Real & distance_derivative,
    core::Real & angle_derivative,
    bool check_derivative
  ) const;

  void OrbHdist_cosAOH_energy
  (
    const h_type h_enum,
    const core::Size orb_type_name,
    const core::Real distance,
    const core::Real AOH_angle,
    core::Real & energy,
    core::Real & distance_derivative,
    core::Real & angle_derivative,
    bool check_derivative,
    bool ACO
  ) const;

  void OrbOrbDist_cosAOD_energy(
      const core::Size orb_type_name1,
      const core::Size orb_type_name2,
      const core::Real distance,
      const core::Real AOO_angle,
      core::Real & energy,
      core::Real & distance_derivative,
      core::Real & angle_derivative,
      bool check_derivative
  )const;
  void OrbOrbDist_cosDOA_energy(
      const core::Size orb_type_name1,
      const core::Size orb_type_name2,
      const core::Real distance,
      const core::Real DOO_angle,
      core::Real & energy,
      core::Real & distance_derivative,
      core::Real & angle_derivative,
      bool check_derivative

  )const;

  void set_orb_weights(ScoreFunction const & weights) const;

private:
  ///@brief number of statistics to put into matrix
  core::Size number_stats_;
  ///@brief number of elements in the KBP
  core::Size number_elements_;

  utility::vector1< numeric::interpolation::spline::BicubicSpline  > DHO_Hpol_scOrbH_splines_;
  utility::vector1< numeric::interpolation::spline::BicubicSpline  > DHO_Haro_scOrbH_splines_;
  utility::vector1< numeric::interpolation::spline::BicubicSpline  > DHO_Hpol_bbOrbH_splines_;

  utility::vector1< numeric::interpolation::spline::BicubicSpline  > AOH_Hpol_scOrbH_splines_;
  utility::vector1< numeric::interpolation::spline::BicubicSpline  > AOH_Haro_scOrbH_splines_;
  utility::vector1< numeric::interpolation::spline::BicubicSpline  > AOH_Hpol_bbOrbH_splines_;


  utility::vector1< numeric::interpolation::spline::BicubicSpline  > AOD_orb_orb_splines_;
  utility::vector1< numeric::interpolation::spline::BicubicSpline  > DOA_orb_orb_splines_;
  utility::vector1< numeric::interpolation::spline::BicubicSpline  > ACO_AOH_orb_Hpol_splines_;

  mutable core::Real scOrb_scHpol_weight_;
  mutable core::Real scOrb_scOrb_weight_;

};



}
}
}



#endif /* ORBITALSLOOKUP_HH_ */