Adduct.cc

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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 Adduct.cc
/// @brief definition of residue adduct class
/// @author Jim Havranek


// Unit headers
#include <core/chemical/Adduct.hh>

// Utility headers
#include <utility/exit.hh>

// Commented by inclean daemon #include <ObjexxFCL/ObjexxFCL.hh>
// Commented by inclean daemon #include <ObjexxFCL/string.functions.hh>

// C++ headers
#include <string>


namespace core {
namespace chemical {

  Adduct::Adduct():
    adduct_name_(),
    atom_name_(),
    atom_type_name_(),
    atom_type_(),
    mm_atom_type_name_(),
    mm_atom_type_(),
    atom_charge_(0.0),
    phi_(0.0),
    theta_(0.0),
    d_(0.0),
    stub_atom1_(),
    stub_atom2_(),
    stub_atom3_()
  {}

  /// constructor
  Adduct::Adduct(
    std::string const & adduct_name,
    std::string const & atom_name,
    std::string const & atom_type_name,
    std::string const & mm_atom_type_name,
    Real const atom_charge_in,
    Real const phi_in,
    Real const theta_in,
    Real const d_in,
    std::string const & stub_atom1_name,
    std::string const & stub_atom2_name,
    std::string const & stub_atom3_name
  ):
    adduct_name_( adduct_name ),
    atom_name_( atom_name ),
    atom_type_name_( atom_type_name ),
    atom_type_(),
    mm_atom_type_name_( mm_atom_type_name ),
    mm_atom_type_(),
    atom_charge_( atom_charge_in ),
    phi_( phi_in ),
    theta_( theta_in ),
    d_( d_in ),
    stub_atom1_( stub_atom1_name ),
    stub_atom2_( stub_atom2_name ),
    stub_atom3_( stub_atom3_name )
  {}

  /// accessor to adduct_name string
  std::string const &
  Adduct::adduct_name() const
  {
    return adduct_name_;
  }

  /// accessor to atom_name string
  std::string const &
  Adduct::atom_name() const
  {
    return atom_name_;
  }

  /// accessor to atom type string
  std::string const &
  Adduct::atom_type_name() const
  {
    return atom_type_name_;
  }

  /// accessor to mm type string
  std::string const &
  Adduct::mm_atom_type_name() const
  {
    return mm_atom_type_name_;
  }

  Real
  Adduct::atom_charge() const
  {
    return atom_charge_;
  }

  /// accessor for Adduct geometric info
  Real
  Adduct::phi() const
  {
    return phi_;
  }

  ///
  Real
  Adduct::theta() const
  {
    return theta_;
  }

  ///
  Real
  Adduct::d() const
  {
    return d_;
  }

  /// accessor to stub_atom1 name string
  std::string const &
  Adduct::stub_atom1() const
  {
    return stub_atom1_;
  }

  /// accessor to stub_atom2 name string
  std::string const &
  Adduct::stub_atom2() const
  {
    return stub_atom2_;
  }

  /// accessor to stub_atom3 name string
  std::string const &
  Adduct::stub_atom3() const
  {
    return stub_atom3_;
  }

  /// const accessor to stub_atom strings by index
  std::string const &
  Adduct::stub_atom( int const atm ) const
  {
    switch( atm ) {
    case 1: return stub_atom1_;
    case 2: return stub_atom2_;
    case 3: return stub_atom3_;
    }
    utility_exit_with_message( "ICoorAtomID::stub_atom should be 1--3" );
    return stub_atom1_;
  }

} // chemical
} // core