MMBondAngleResidueTypeParamSet.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.
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// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
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/// @file   core/scoring/mm/MMBondAngleResidueTypeParamSet.hh
/// @brief  Class to store bond angle parameters for a set of ResidueTypes
/// @author Colin A. Smith (colin.smith@ucsf.edu)


#ifndef INCLUDED_core_scoring_mm_MMBondAngleResidueTypeParamSet_hh
#define INCLUDED_core_scoring_mm_MMBondAngleResidueTypeParamSet_hh

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

// Project headers
#include <core/id/AtomID.fwd.hh>
// AUTO-REMOVED #include <core/scoring/mm/MMBondAngleLibrary.hh>
// AUTO-REMOVED #include <core/scoring/mm/MMBondAngleResidueTypeParam.hh>
#include <core/conformation/Conformation.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>

// Utility header
#include <utility/pointer/access_ptr.hh>
#include <utility/pointer/owning_ptr.hh>
#include <utility/pointer/ReferenceCount.hh>

// C++ headers
#include <map>

#include <core/chemical/ResidueType.fwd.hh>
#include <core/scoring/mm/MMBondAngleLibrary.fwd.hh>
#include <core/scoring/mm/MMBondAngleResidueTypeParam.fwd.hh>
#include <utility/vector1_bool.hh>
#include <string>


namespace core {
namespace scoring {
namespace mm {

class MMBondAngleResidueTypeParamSet  : public utility::pointer::ReferenceCount
{

public:
  /// @brief ctor
  MMBondAngleResidueTypeParamSet();

  /// @brief copy ctor
  MMBondAngleResidueTypeParamSet(
    MMBondAngleResidueTypeParamSet const & src
  );

  virtual ~MMBondAngleResidueTypeParamSet();

  /// @brief get bond angle library for newly created ResidueTypeParam objects
  MMBondAngleLibraryCAP
  mm_bondangle_library() const
  {
    return mm_bondangle_library_;
  }

  /// @brief set bond angle library for newly created ResidueTypeParam objects
  void
  mm_bondangle_library(
    MMBondAngleLibraryCAP value
  )
  {
    mm_bondangle_library_ = value;
  }

  /// @brief get use of ResidueType theta0 in newly created ResidueTypeParam objects
  bool
  use_residue_type_theta0() const
  {
    return use_residue_type_theta0_;
  }

  /// @brief set use of ResidueType theta0 in newly created ResidueTypeParam objects
  void
  use_residue_type_theta0(
    bool value
  )
  {
    use_residue_type_theta0_ = value;
  }

  /// @brief get central atoms to score in newly created ResidueTypeParam objects
  utility::vector1<std::string> const &
  central_atoms_to_score() const
  {
    return central_atoms_to_score_;
  }

  /// @brief set central atoms to score in newly created ResidueTypeParam objects
  void
  central_atoms_to_score(
    utility::vector1<std::string> const & value
  )
  {
    central_atoms_to_score_ = value;
  }

  /// @brief lookup a param object for a given ResidueType
  MMBondAngleResidueTypeParam const &
  get(
    core::chemical::ResidueType const & residue_type
  );

  /// @brief lookup a param object for a given ResidueType, does not auto-create
  MMBondAngleResidueTypeParam const *
  get(
    core::chemical::ResidueType const & residue_type
  ) const;

  /// @brief lookup Ktheta and theta0 for any bond angle in a conformation
  void
  lookup(
    core::conformation::Conformation const & conformation,
    core::id::AtomID const & atomid1,
    core::id::AtomID const & atomid2,
    core::id::AtomID const & atomid3,
    core::Real & Ktheta,
    core::Real & theta0
  );

  /// @brief lookup Ktheta and theta0 for any bond angle in a conformation
  void
  lookup(
    core::conformation::Conformation const & conformation,
    core::id::AtomID const & atomid1,
    core::id::AtomID const & atomid2,
    core::id::AtomID const & atomid3,
    core::Real & Ktheta,
    core::Real & theta0
  ) const;

private:

  /// @brief lookup Ktheta and theta0 for any bond angle in a conformation
  void
  lookup(
    core::conformation::Conformation const & conformation,
    core::id::AtomID const & atomid1,
    core::id::AtomID const & atomid2,
    core::id::AtomID const & atomid3,
    MMBondAngleResidueTypeParam const & residue_type_param,
    core::Real & Ktheta,
    core::Real & theta0
  ) const;

  /// @brief bond angle library for deriving new ResidueTypeParam objects
  MMBondAngleLibraryCAP mm_bondangle_library_;

  /// @brief use ResidueType defined theta0 in newly created ResidueTypeParam objects
  bool use_residue_type_theta0_;

  /// @brief only score certain central atoms in newly created ResidueTypeParam objects
  utility::vector1<std::string> central_atoms_to_score_;

  /// @brief mapping from ResidueType name to ResidueTypeParam
  std::map<std::string, MMBondAngleResidueTypeParam> reside_type_param_map_;

};

/// @brief extract a MMBondAngleResidueTypeParamSet from a ScoreFunction, returning NULL if none exists
MMBondAngleResidueTypeParamSetCOP
mm_bond_angle_residue_type_param_set(
  core::scoring::ScoreFunction const & scorefxn
);

} // namespace mm
} // namespace scoring
} // namespace core


#endif // INCLUDED_core_mm_MMBondAngleResidueTypeParamSet_HH