ScoringManager.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.

/// @file   core/scoring/ScoringManager.hh
/// @brief  Scoring manager class header
/// @author Andrew Leaver-Fay (leaverfa@email.unc.edu)

#ifndef INCLUDED_core_scoring_ScoringManager_hh
#define INCLUDED_core_scoring_ScoringManager_hh

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

// Package headers
//#include <core/pack/dunbrack/RotamerLibrary.fwd.hh>
#include <core/scoring/PairEPotential.fwd.hh>
#include <core/scoring/dna/DNA_BasePotential.fwd.hh>
#include <core/scoring/dna/DNABFormPotential.fwd.hh>
#include <core/scoring/dna/DNATorsionPotential.fwd.hh>
#include <core/scoring/dna/DirectReadoutPotential.fwd.hh>
#include <core/scoring/Ramachandran.fwd.hh>
#include <core/scoring/Ramachandran2B.fwd.hh>
#include <core/scoring/OmegaTether.fwd.hh>
#include <core/scoring/EnvPairPotential.fwd.hh>
#include <core/scoring/SmoothEnvPairPotential.fwd.hh>
#include <core/scoring/CenHBPotential.fwd.hh>
#include <core/scoring/MembranePotential.fwd.hh>
#include <core/scoring/Membrane_FAPotential.fwd.hh> //pba
//#include <core/scoring/InterchainPotential.fwd.hh>
#include <core/scoring/SecondaryStructurePotential.fwd.hh>
#include <core/scoring/GenBornPotential.fwd.hh>
#include <core/scoring/AtomVDW.fwd.hh>
#include <core/scoring/carbon_hbonds/CarbonHBondPotential.fwd.hh>
#include <core/scoring/geometric_solvation/DatabaseOccSolEne.fwd.hh>
#include <core/scoring/rna/RNA_AtomVDW.fwd.hh>
#include <core/scoring/rna/RNA_TorsionPotential.fwd.hh>
#include <core/scoring/rna/RNA_LowResolutionPotential.fwd.hh>
#include <core/scoring/rna/chemical_shift/RNA_ChemicalShiftPotential.fwd.hh>
#include <core/scoring/P_AA.fwd.hh>
#include <core/scoring/WaterAdductHBondPotential.fwd.hh>
#include <core/scoring/disulfides/FullatomDisulfidePotential.fwd.hh>
#include <core/scoring/disulfides/CentroidDisulfidePotential.fwd.hh>
#include <core/scoring/disulfides/DisulfideMatchingPotential.fwd.hh>
#include <core/scoring/UnfoldedStatePotential.fwd.hh>
#include <core/scoring/PoissonBoltzmannPotential.fwd.hh>

#include <core/scoring/mm/MMLJLibrary.fwd.hh>
#include <core/scoring/mm/MMLJEnergyTable.fwd.hh>
#include <core/scoring/mm/MMTorsionLibrary.fwd.hh>
#include <core/scoring/mm/MMBondAngleLibrary.fwd.hh>
#include <core/scoring/mm/MMBondLengthLibrary.fwd.hh>

// AUTO-REMOVED #include <core/chemical/ResidueType.fwd.hh>
#include <core/scoring/nv/NVlookup.fwd.hh>
#include <core/scoring/orbitals/OrbitalsLookup.fwd.hh>
#include <core/scoring/interface/DDPlookup.fwd.hh>
#include <core/scoring/methods/EnergyMethod.fwd.hh>

#include <core/scoring/methods/EnergyMethodOptions.fwd.hh>
#include <core/scoring/methods/EnergyMethodCreator.fwd.hh>
#ifdef WIN32
#include <core/scoring/methods/EnergyMethodCreator.hh> // WIN32 INCLUDE
#endif

// AUTO-REMOVED #include <core/scoring/EnergyMap.fwd.hh>
// AUTO-REMOVED #include <core/scoring/types.hh>
#include <core/scoring/ScoreType.hh>
#include <core/scoring/etable/Etable.fwd.hh>
#include <core/scoring/memb_etable/MembEtable.fwd.hh> //pba
//XRW_B_T1
//#include <core/coarse/CoarseEtable.fwd.hh>
//XRW_E_T1

// C++ headers
#include <map>

#include <utility/vector1.hh>


namespace core {
namespace scoring {

//singelton class
class ScoringManager
{
public:
  //typedef core::scoring::mm::MMLJLibrary MMLJLibrary;
  //typedef core::scoring::mm::MMLJEnergyTable MMLJEnergyTable;
  //typedef core::scoring::mm::MMTorsionLibrary MMTorsionLibrary;
  //typedef core::scoring::mm::MMBondAngleLibrary MMBondAngleLibrary;
  //typedef core::scoring::mm::MMBondLengthLibrary MMBondLengthLibrary;

public:
  static ScoringManager * get_instance();

  void factory_register( methods::EnergyMethodCreatorOP creator );

  //P_AA const & get_P_AA() const;
  //ReferenceEnergyPotential const & get_ReferenceEnergyPotnential() const;
  PairEPotential const & get_PairEPotential() const;

  GenBornPotential const & get_GenBornPotential() const;

  dna::DNA_BasePotential const & get_DNA_BasePotential() const;

  ///RotamerLibrary & get_RotamerLibrary() const;

  Ramachandran2B const & get_Ramachandran2B() const;

  Ramachandran const & get_Ramachandran() const;

  dna::DNABFormPotential const & get_DNABFormPotential() const;

  dna::DNATorsionPotential const & get_DNATorsionPotential() const;

  OmegaTether const & get_OmegaTether() const;

  SmoothEnvPairPotential const & get_SmoothEnvPairPotential() const;

  CenHBPotential const & get_CenHBPotential() const;

  EnvPairPotential const & get_EnvPairPotential() const;

  SecondaryStructurePotential const & get_SecondaryStructurePotential() const;

  AtomVDW const & get_AtomVDW( std::string const & atom_type_set_name ) const;

  rna::RNA_AtomVDW const & get_RNA_AtomVDW() const;

  geometric_solvation::DatabaseOccSolEne const &
  get_DatabaseOccSolEne(
    std::string const & atom_type_set_name,
    Real const & min_occ_energy
  ) const;

  carbon_hbonds::CarbonHBondPotential const & get_CarbonHBondPotential() const;

  rna::RNA_LowResolutionPotential const & get_RNA_LowResolutionPotential() const;

  rna::RNA_TorsionPotential const & get_RNA_TorsionPotential() const;

    rna::chemical_shift::RNA_ChemicalShiftPotential const & get_RNA_ChemicalShiftPotential() const;

  dna::DirectReadoutPotential const & get_DirectReadoutPotential() const;

  mm::MMLJLibrary const & get_MMLJLibrary() const;

  mm::MMLJEnergyTable const & get_MMLJEnergyTable() const;

  mm::MMTorsionLibrary const & get_MMTorsionLibrary() const;

  mm::MMBondAngleLibrary const & get_MMBondAngleLibrary() const;

  mm::MMBondLengthLibrary const & get_MMBondLengthLibrary() const;

  nv::NVlookup const & get_NVLookupTable() const;
  core::scoring::orbitals::OrbitalsLookup const & get_OrbitalsLookupTable() const;



  interface::DDPlookup const & get_DDPLookupTable() const;

  P_AA const & get_P_AA() const;

  UnfoldedStatePotential const & get_UnfoldedStatePotential( std::string const & type ) const;

  WaterAdductHBondPotential const & get_WaterAdductHBondPotential() const;

  MembranePotential const & get_MembranePotential() const;

  Membrane_FAPotential const & get_Membrane_FAPotential() const; //pba

  PoissonBoltzmannPotential const & get_PoissonBoltzmannPotential() const;

  disulfides::FullatomDisulfidePotential &
  get_FullatomDisulfidePotential() const;

  disulfides::CentroidDisulfidePotential &
  get_CentroidDisulfidePotential() const;

  disulfides::DisulfideMatchingPotential &
  get_DisulfideMatchingPotential() const;

  //pack::dunbrack::SingleResidueRotamerLibraryCAP
  //get_NCAARotamerLibrary( chemical::ResidueType const & rsd_type );

  ///
  methods::EnergyMethodOP
  energy_method( ScoreType const & t, methods::EnergyMethodOptions const & options ) const;

  ///
  void
  add_etable( std::string const & name, etable::EtableOP etable );

  //XRW_B_T1
  /*
  ///
  void
  add_coarse_etable( std::string const & name, coarse::CoarseEtableOP etable );
  */
  //XRW_E_T1

  ///pba
  void
  add_memb_etable( std::string const & name, etable::MembEtableOP etable );

  ///pba
  etable::MembEtableCAP
  memb_etable( std::string const & table_id ) const;

  ///
  etable::EtableCAP
  etable( std::string const & etable_id ) const;

  //XRW_B_T1
  /*
  ///
  coarse::CoarseEtableCAP
  coarse_etable( std::string const & etable_id ) const;
  */
  //XRW_E_T1

private:

  static ScoringManager * instance_;

  //private constructor
  ScoringManager();
  ~ScoringManager();

  // WARNING -- if you add something here don't forget to initialize to 0 in the constructor
  mutable PairEPotentialOP pairE_potential_;
  //mutable RotamerLibrary * rotamer_Library_;
  mutable RamachandranOP rama_;
  mutable Ramachandran2BOP rama2b_;
  mutable OmegaTetherOP omega_;
  mutable EnvPairPotentialOP env_pair_potential_;
  mutable SmoothEnvPairPotentialOP smooth_env_pair_potential_;
  mutable CenHBPotentialOP cen_hb_potential_;
  mutable SecondaryStructurePotentialOP secondary_structure_potential_;
  mutable std::map< std::string, AtomVDWOP > atom_vdw_;
  mutable rna::RNA_AtomVDWOP rna_atom_vdw_;
  mutable geometric_solvation::DatabaseOccSolEneOP occ_hbond_sol_database_;
  mutable dna::DirectReadoutPotentialOP dna_dr_potential_;
  mutable mm::MMLJLibraryOP mm_lj_library_;
  mutable mm::MMLJEnergyTableOP mm_lj_energy_table_;
  mutable mm::MMTorsionLibraryOP mm_torsion_library_;
  mutable mm::MMBondAngleLibraryOP mm_bondangle_library_;
  mutable mm::MMBondLengthLibraryOP mm_bondlength_library_;
  //P_AA                     Paa_ppPotential_;
  mutable dna::DNABFormPotential * dnabform_;
  mutable dna::DNATorsionPotential * dna_torsion_potential_;
  mutable dna::DNA_BasePotentialOP DNA_base_potential_;
  mutable carbon_hbonds::CarbonHBondPotentialOP carbon_hbond_potential_;
  mutable rna::RNA_LowResolutionPotentialOP rna_low_resolution_potential_;
  mutable rna::RNA_TorsionPotentialOP rna_torsion_potential_;
    mutable rna::chemical_shift::RNA_ChemicalShiftPotential * rna_chemical_shift_potential_;
  mutable P_AAOP p_aa_;
  mutable WaterAdductHBondPotentialOP water_adduct_hbond_potential_;
  mutable GenBornPotentialOP gen_born_potential_;
  mutable disulfides::FullatomDisulfidePotentialOP fa_disulfide_potential_;
  mutable disulfides::CentroidDisulfidePotentialOP cen_disulfide_potential_;
  mutable disulfides::DisulfideMatchingPotentialOP disulfide_matching_potential_;
  mutable MembranePotentialOP membrane_potential_;
  mutable Membrane_FAPotentialOP membrane_fapotential_; //pba
  mutable PoissonBoltzmannPotentialOP PB_potential_;
  //ReferenceEnergyPotential referenceEnergyPotential_;
  mutable UnfoldedStatePotentialOP unf_state_;
  mutable nv::NVlookupOP NV_lookup_table_;
  mutable orbitals::OrbitalsLookupOP orbitals_lookup_table_;


  mutable interface::DDPlookupOP DDP_lookup_table_;
  // data
  mutable std::map< std::string, etable::EtableOP > etables_;
  //XRW_B_T1
  //mutable std::map< std::string, coarse::CoarseEtableOP > coarse_etables_;
  //XRW_E_T1
    mutable std::map< std::string, etable::MembEtableOP > memb_etables_; //pba


  // NCAA rot lib map
  /// mutable std::map< std::string, pack::dunbrack::SingleResidueRotamerLibraryCOP > ncaa_rotlibs_;

  utility::vector1< methods::EnergyMethodCreatorOP > method_creator_map_;

};
} // namespace core
} // namespace scoring


#endif