PseudocontactShiftTensor.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
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 //////////////////////////////////////////////
 /// @begin
 ///
 /// @brief Hold chi- tensor information for the Pseudocontact Shift calculation
 ///
 /// @detailed
 ///
 /// @param
 ///
 /// @return
 ///
 /// @remarks
 ///
 /// @references JBNMR 2008  41:179-189 schmitz et all will explains the tensor convention used
 ///
 /// @authorsv Christophe Schmitz
 ///
 /// @last_modified June 2009
 ////////////////////////////////////////////////


#ifndef INCLUDED_protocols_scoring_methods_pcs_PseudocontactShiftTensor_hh
#define INCLUDED_protocols_scoring_methods_pcs_PseudocontactShiftTensor_hh

// Package headers

// Project headers
#include <core/types.hh>

// Utility headers

// Numeric headers

// Objexx headers

// C++ headers
#include <string>


namespace protocols{
namespace scoring{
namespace methods{
namespace pcs{

class PCS_tensor {
private:

  core::Real a_; //alpha
  core::Real b_; //beta
  core::Real g_; //gamma
  core::Real ax_; //axial component
  core::Real rh_; //rhombic component
  //ideally, alpha beta gamma ax and rh will follow the UTR convention
  //see numbat paper JBNMR 2008  41:179-189 schmitz et all

  core::Real chi_xx_;
  core::Real chi_yy_;
  core::Real chi_xy_;
  core::Real chi_xz_;
  core::Real chi_yz_;

  std::string label_; //most likely the filename of the pcs exepriment
  //Used to identify which data has been used in case of multiple lanthanides

private:
  void
  set_abgar(); //Calculate and set the a_, b_, g_, ax_ rh_ members
  //from the chi_xx_ etc...

public:
  PCS_tensor();

  ~PCS_tensor();

  PCS_tensor(PCS_tensor const & other);

  PCS_tensor &
  operator=(PCS_tensor const & other);

  PCS_tensor(  core::Real const chi_xx,
               core::Real const chi_yy,
               core::Real const chi_xy,
               core::Real const chi_xz,
               core::Real const chi_yz,
               std::string const label);

  core::Real
  delta_X_xx() const;

  core::Real
  delta_X_yy() const;

  core::Real
  delta_X_zz() const;

  core::Real
  delta_chi_zz() const;

  core::Real
  chi_xx() const;

  core::Real
  chi_yy() const;

  core::Real
  chi_xy() const;

  core::Real
  chi_xz() const;

  core::Real
  chi_yz() const;

  void
  copy_from_ref(PCS_tensor & other);

  std::string const &
  get_label() const;

  void
  reset_tensor(core::Real const chi_xx,
               core::Real const chi_yy,
               core::Real const chi_xy,
               core::Real const chi_xz,
               core::Real const chi_yz);

   friend std::ostream &
   operator<<(std::ostream& out, const PCS_tensor &PCS_t);
};


}//namespace pcs
}//namespace methods
}//namespace scoring
}//namespace protocols
#endif