HBondDatabase.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:
//
// This file is part of the Rosetta software suite and is made available under license.
// The Rosetta software is developed by the contributing members of the Rosetta Commons consortium.
// (C) 199x-2009 Rosetta Commons participating institutions and developers.
// For more information, see http://www.rosettacommons.org/.

/// @file   core/scoring/geometric_solvation/HBondDatabase.cc
/// @brief  Database containing params for HBondEnergy
/// @author John Karanicolas
/// @author Matthew O'Meara

#ifndef INCLUDED_core_scoring_hbonds_HBondDatabase_hh
#define INCLUDED_core_scoring_hbonds_HBondDatabase_hh

// Unit Headers
#include <core/scoring/hbonds/HBondDatabase.fwd.hh>

// Project Headers
// AUTO-REMOVED #include <core/scoring/hbonds/HBondOptions.hh>
#include <core/scoring/hbonds/polynomial.fwd.hh>
#include <core/scoring/hbonds/types.hh>

// Utility Headers
#include <utility/pointer/ReferenceCount.hh>
#include <utility/sql_database/DatabaseSessionManager.fwd.hh>
#include <utility/vector1.hh>

// C++
#include <map>

#include <core/scoring/hbonds/FadeInterval.fwd.hh>

#ifdef WIN32
  #include <core/scoring/hbonds/polynomial.hh>
  #include <core/scoring/hbonds/FadeInterval.hh>
#endif

namespace core {
namespace scoring {
namespace hbonds {


class HBondDatabase : public utility::pointer::ReferenceCount {

private:

  HBondDatabase();
  HBondDatabase(
    //HBondOptionsCOP hbondoptions
    std::string const & hbond_params_database_tag
  );

  HBondDatabase(
    const HBondDatabase& src
  );

public:

  ///@brief only public way to create an HBondDatabase
  static
  HBondDatabaseCOP
  get_database();


  ///@brief only public way to create an HBondDatabase
  static
  HBondDatabaseCOP
  get_database( std::string const & );

  virtual ~HBondDatabase();

  void
  initialize();

  bool
  initialized() const;

  /// @brief read one dimensional polynomial definitions file
  void
  initialize_HBPoly1D();

  /// @brief read table of evaluation types
  void
  initialize_HBEval();

  /// @brief read table of donor bonding strengths
  void
  initialize_don_strength();

  /// @brief read table of acceptor bonding strengths
  void
  initialize_acc_strength();

  /// @brief read table of fade intervals
  void
  initialize_HBFadeInterval();

  ///@brief find polynomial function given name
  FadeIntervalCOP
  HBFadeInterval_from_name( std::string const name ) const;

  ///@brief find fading function for hbgd_AHdist sort
  FadeIntervalCOP
  AHdist_short_fade_lookup( Size const hb_eval_type ) const;

  ///@brief find fading function for hbgd_AHdist long
  FadeIntervalCOP
  AHdist_long_fade_lookup( Size const hb_eval_type ) const;

  ///@brief find fading function for hbgd_cosBAH
  FadeIntervalCOP
  cosBAH_fade_lookup( Size const hb_eval_type ) const;

  ///@brief find fading function for hbgd_cosAHD
  FadeIntervalCOP
  cosAHD_fade_lookup( Size const hb_eval_type ) const;

  ///@brief find polynomial function given name
  Polynomial_1dCOP
  HBPoly1D_from_name( std::string const name ) const;

  ///@brief find polynomial to hbgd_AHdist dimension
  Polynomial_1dCOP
  AHdist_poly_lookup( Size const hb_eval_type ) const;

  ///@brief find polynomial to hbgd_cosBAH dimension when hbgd_AHdist is short
  Polynomial_1dCOP
  cosBAH_short_poly_lookup( Size const hb_eval_type ) const;

  ///@brief find polynomial to hbgd_cosBAH dimension when hbgd_AHdist is long
  Polynomial_1dCOP
  cosBAH_long_poly_lookup( Size const hb_eval_type ) const;

  ///@brief find polynomial to hbgd_cosAHD dimension when hbgd_AHdist is short
  Polynomial_1dCOP
  cosAHD_short_poly_lookup( Size const hb_eval_type ) const;

  ///@brief find polynomial to hbgd_cosAHD dimension when hbgd_AHdist is long
  Polynomial_1dCOP
  cosAHD_long_poly_lookup( Size const hb_eval_type ) const;

  ///@brief find polynomial to hbgd_chi dimension
  Polynomial_1dCOP
  chi_poly_lookup( Size const hb_eval_type ) const;

  ///@brief get the bonding strength of a donor group
  Real
  don_strength( HBDonChemType const don_chem_type ) const;

  ///@brief get the bonding strength of an acceptor group
  Real
  acc_strength( HBAccChemType const ac_chem_type ) const;

  ///@brief find weight type for evaluation type
  HBondWeightType
  weight_type_lookup( Size const hb_eval_type ) const;

  ///@details Signal to use deprecated derivitive calculation in
  ///core::scoring::hbonds::hb_energy_deriv_u2(). Once old code has
  ///been modified to support the new behavior, remove this
  ///option. Since the options are not passe directly to to
  ///hb_energy_deriv_u2, access it through the HBondDatabase, rather
  ///then messing with the interfaces for the hb_energy_deriv functions.
  inline
  bool
  use_incorrect_deriv() const {
    return false; // APL TEMP return hb_options_->use_incorrect_deriv();
  }

  void
  report_parameter_features_schema_to_db(
    utility::sql_database::sessionOP db_session) const;

private:
  void
  write_hbond_fade_interval_table_schema(
    utility::sql_database::sessionOP db_session) const;

  void
  write_hbond_polynomial_1d_table_schema(
    utility::sql_database::sessionOP db_session) const;

  void
  write_hbond_evaluation_types_table_schema(
    utility::sql_database::sessionOP db_session) const;

public:
  core::Size
  report_parameter_features(
    utility::sql_database::sessionOP db_session ) const;

private:
  bool initialized_;
  //HBondOptionsCOP hb_options_;
  std::string params_database_tag_; // the tag for the set of files that describe this database

  std::map< const std::string, FadeIntervalCOP > HBFadeInterval_lookup_by_name_;
  utility::vector1< FadeIntervalCOP > HBFadeInterval_lookup_;
  utility::vector1< FadeIntervalCOP > AHdist_short_fade_lookup_;
  utility::vector1< FadeIntervalCOP > AHdist_long_fade_lookup_;
  utility::vector1< FadeIntervalCOP > cosBAH_fade_lookup_;
  utility::vector1< FadeIntervalCOP > cosAHD_fade_lookup_;

  std::map< const std::string, Polynomial_1dCOP > HBPoly1D_lookup_by_name_;
  utility::vector1< Polynomial_1dCOP > HBPoly1D_lookup_;
  utility::vector1< Polynomial_1dCOP > AHdist_poly_lookup_;
  utility::vector1< Polynomial_1dCOP > cosBAH_short_poly_lookup_;
  utility::vector1< Polynomial_1dCOP > cosBAH_long_poly_lookup_;
  utility::vector1< Polynomial_1dCOP > cosAHD_short_poly_lookup_;
  utility::vector1< Polynomial_1dCOP > cosAHD_long_poly_lookup_;
  utility::vector1< Polynomial_1dCOP > chi_poly_lookup_;
  utility::vector1< Real > don_strength_lookup_;
  utility::vector1< Real > acc_strength_lookup_;
  utility::vector1< HBondWeightType > weight_type_lookup_;

  static std::map< const std::string, HBondDatabaseCOP > initialized_databases_;
};

} // hbonds
} // scoring
} // core

#endif