PcsTensor.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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 //////////////////////////////////////////////
 /// @begin
 ///
 /// @file protocols/scoring/methods/pcs2/PcsTensor.hh
 ///
 /// @brief Hold chi-tensor information of PCS
 ///
 /// @detailed
 ///
 /// @param
 ///
 /// @return
 ///
 /// @remarks
 ///
 /// @references JBNMR 2008  41:179-189 schmitz et all will explains the tensor convention used
 ///
 /// @authorsv Christophe Schmitz
 ///
 /// @last_modified February 2010
 ////////////////////////////////////////////////

#ifndef INCLUDED_protocols_scoring_methods_pcs2_PcsTensor_hh
#define INCLUDED_protocols_scoring_methods_pcs2_PcsTensor_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 pcs2{

class PcsTensor {
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:

  /// @brief NOT READY. This should set alpha beta gamma axial rhombic
  void
  set_abgar();

public:
  PcsTensor(); //Construct

  ~PcsTensor(); //destruct

  PcsTensor(PcsTensor const & other); //copy

  PcsTensor & //=
  operator=(PcsTensor const & other);

  PcsTensor(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);

  /// @brief Give me delta chi_xx
  core::Real
  get_delta_X_xx() const;

  /// @brief Give me delta chi_yy
  core::Real
  get_delta_X_yy() const;

  /// @brief Give me delta chi_zz
  core::Real
  get_delta_X_zz() const;

  /// @brief Give me chi_zz
  core::Real
  get_chi_zz() const;

  /// @brief Give me chi_xx
  core::Real
  get_chi_xx() const;

  /// @brief Give me chi_yy
  core::Real
  get_chi_yy() const;

  /// @brief Give me chi_xy
  core::Real
  get_chi_xy() const;

  /// @brief Give me chi_xz
  core::Real
  get_chi_xz() const;

  /// @brief Give me chi_yz
  core::Real
  get_chi_yz() const;

  /// @brief Reset the tensor from the other tensor value
  void
  reset_from_ref(PcsTensor & other);

  /// @brief Give me the tensor label
  std::string const &
  get_label() const;

  /// @brief Reset the tensor from the given values.
  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);

  /// @brief Print me
  friend std::ostream &
  operator<<(std::ostream& out, const PcsTensor &me);
};


}//namespace pcs2
}//namespace methods
}//namespace scoring
}//namespace protocols
#endif