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Public Member Functions | Private Attributes | List of all members
core::scoring::nmr::NMRTensor Class Referenceabstract

#include <NMRTensor.hh>

Inheritance diagram for core::scoring::nmr::NMRTensor:
Inheritance graph
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Public Member Functions

 NMRTensor ()
 default constructor More...
 
 NMRTensor (NMRTensor const &other)
 copy constructor More...
 
NMRTensoroperator= (NMRTensor const &rhs)
 assignment operator More...
 
 ~NMRTensor () override
 virtual destructor More...
 
virtual std::string tensor_name () const =0
 every tensor should offer a function that returns its name More...
 
virtual void set_tensor_in_arbitrary_frame (utility::vector1< Real > const &tensor_params)=0
 every NMR tensor should offer a function to set and update its upper diagonal elements in this way the NMR tensor is represented in the arbitrary (molecular) frame More...
 
virtual void set_tensor_in_pas (utility::vector1< Real > const &tensor_params)=0
 every NMR tensor should offer a function to set and update its axial and rhombic component and three Euler angles in this way the NMR tensor is represented in its principal axis system (PAS) More...
 
virtual void diagonalize_tensor ()
 bring NMR tensor in principal axis frame by diagonalization More...
 
virtual void reorder_tensor ()
 Bring the NMR tensor principal values in correct order and reconfigure tensor into unique tensor representation. More...
 
virtual void show_tensor_stats (std::ostream &, bool) const
 show summary of tensor statistics More...
 
virtual utility::json_spirit::Value serialize () const
 serialize an NMRTensor to a json_spirit object More...
 
virtual void deserialize (utility::json_spirit::mObject data)
 deserialize a json_spirit object to an NMRTensor More...
 
Real get_T_xx () const
 
Real get_T_xy () const
 
Real get_T_xz () const
 
Real get_T_yy () const
 
Real get_T_yz () const
 
Real get_ax () const
 
Real get_rh () const
 
Real get_Eig_xx () const
 
Real get_Eig_yy () const
 
Real get_Eig_zz () const
 
Real get_alpha () const
 
Real get_beta () const
 
Real get_gamma () const
 
EULER_CONVENTION get_euler_convention () const
 
void set_T_xx (Real T_xx)
 
void set_T_xy (Real T_xy)
 
void set_T_xz (Real T_xz)
 
void set_T_yy (Real T_yy)
 
void set_T_yz (Real T_yz)
 
void set_ax (Real ax)
 
void set_rh (Real rh)
 
void set_Eig_xx (Real Eig_xx)
 
void set_Eig_yy (Real Eig_yy)
 
void set_Eig_zz (Real Eig_zz)
 
void set_alpha (Real alpha)
 
void set_beta (Real beta)
 
void set_gamma (Real gamma)
 

Private Attributes

Real alpha_
 
Real beta_
 
Real gamma_
 
EULER_CONVENTION convention_
 
Real ax_
 
Real rh_
 
Real T_xx_
 
Real T_xy_
 
Real T_xz_
 
Real T_yy_
 
Real T_yz_
 
Real Eig_xx_
 
Real Eig_yy_
 
Real Eig_zz_
 

Constructor & Destructor Documentation

core::scoring::nmr::NMRTensor::NMRTensor ( )

default constructor

core::scoring::nmr::NMRTensor::NMRTensor ( NMRTensor const &  other)

copy constructor

core::scoring::nmr::NMRTensor::~NMRTensor ( )
override

virtual destructor

Member Function Documentation

void core::scoring::nmr::NMRTensor::deserialize ( utility::json_spirit::mObject  data)
virtual
void core::scoring::nmr::NMRTensor::diagonalize_tensor ( )
virtual

bring NMR tensor in principal axis frame by diagonalization

Reimplemented in core::scoring::nmr::rdc::RDCTensor, and core::scoring::nmr::pcs::PCSTensor.

Real core::scoring::nmr::NMRTensor::get_alpha ( ) const
inline
Real core::scoring::nmr::NMRTensor::get_ax ( ) const
inline
Real core::scoring::nmr::NMRTensor::get_beta ( ) const
inline
Real core::scoring::nmr::NMRTensor::get_Eig_xx ( ) const
inline
Real core::scoring::nmr::NMRTensor::get_Eig_yy ( ) const
inline
Real core::scoring::nmr::NMRTensor::get_Eig_zz ( ) const
inline
EULER_CONVENTION core::scoring::nmr::NMRTensor::get_euler_convention ( ) const
inline
Real core::scoring::nmr::NMRTensor::get_gamma ( ) const
inline
Real core::scoring::nmr::NMRTensor::get_rh ( ) const
inline
Real core::scoring::nmr::NMRTensor::get_T_xx ( ) const
inline
Real core::scoring::nmr::NMRTensor::get_T_xy ( ) const
inline
Real core::scoring::nmr::NMRTensor::get_T_xz ( ) const
inline
Real core::scoring::nmr::NMRTensor::get_T_yy ( ) const
inline
Real core::scoring::nmr::NMRTensor::get_T_yz ( ) const
inline
NMRTensor & core::scoring::nmr::NMRTensor::operator= ( NMRTensor const &  rhs)
void core::scoring::nmr::NMRTensor::reorder_tensor ( )
virtual

Bring the NMR tensor principal values in correct order and reconfigure tensor into unique tensor representation.

Reimplemented in core::scoring::nmr::rdc::RDCTensor, and core::scoring::nmr::pcs::PCSTensor.

utility::json_spirit::Value core::scoring::nmr::NMRTensor::serialize ( ) const
virtual
void core::scoring::nmr::NMRTensor::set_alpha ( Real  alpha)
inline
void core::scoring::nmr::NMRTensor::set_ax ( Real  ax)
inline
void core::scoring::nmr::NMRTensor::set_beta ( Real  beta)
inline
void core::scoring::nmr::NMRTensor::set_Eig_xx ( Real  Eig_xx)
inline
void core::scoring::nmr::NMRTensor::set_Eig_yy ( Real  Eig_yy)
inline
void core::scoring::nmr::NMRTensor::set_Eig_zz ( Real  Eig_zz)
inline
void core::scoring::nmr::NMRTensor::set_gamma ( Real  gamma)
inline
void core::scoring::nmr::NMRTensor::set_rh ( Real  rh)
inline
void core::scoring::nmr::NMRTensor::set_T_xx ( Real  T_xx)
inline
void core::scoring::nmr::NMRTensor::set_T_xy ( Real  T_xy)
inline
void core::scoring::nmr::NMRTensor::set_T_xz ( Real  T_xz)
inline
void core::scoring::nmr::NMRTensor::set_T_yy ( Real  T_yy)
inline
void core::scoring::nmr::NMRTensor::set_T_yz ( Real  T_yz)
inline
virtual void core::scoring::nmr::NMRTensor::set_tensor_in_arbitrary_frame ( utility::vector1< Real > const &  tensor_params)
pure virtual

every NMR tensor should offer a function to set and update its upper diagonal elements in this way the NMR tensor is represented in the arbitrary (molecular) frame

Implemented in core::scoring::nmr::rdc::RDCTensor, and core::scoring::nmr::pcs::PCSTensor.

virtual void core::scoring::nmr::NMRTensor::set_tensor_in_pas ( utility::vector1< Real > const &  tensor_params)
pure virtual

every NMR tensor should offer a function to set and update its axial and rhombic component and three Euler angles in this way the NMR tensor is represented in its principal axis system (PAS)

Implemented in core::scoring::nmr::rdc::RDCTensor, and core::scoring::nmr::pcs::PCSTensor.

void core::scoring::nmr::NMRTensor::show_tensor_stats ( std::ostream &  ,
bool   
) const
virtual

show summary of tensor statistics

Reimplemented in core::scoring::nmr::rdc::RDCTensor, and core::scoring::nmr::pcs::PCSTensor.

virtual std::string core::scoring::nmr::NMRTensor::tensor_name ( ) const
pure virtual

every tensor should offer a function that returns its name

Implemented in core::scoring::nmr::rdc::RDCTensor, and core::scoring::nmr::pcs::PCSTensor.

Member Data Documentation

Real core::scoring::nmr::NMRTensor::alpha_
private
Real core::scoring::nmr::NMRTensor::ax_
private
Real core::scoring::nmr::NMRTensor::beta_
private
EULER_CONVENTION core::scoring::nmr::NMRTensor::convention_
private
Real core::scoring::nmr::NMRTensor::Eig_xx_
private
Real core::scoring::nmr::NMRTensor::Eig_yy_
private
Real core::scoring::nmr::NMRTensor::Eig_zz_
private
Real core::scoring::nmr::NMRTensor::gamma_
private
Real core::scoring::nmr::NMRTensor::rh_
private
Real core::scoring::nmr::NMRTensor::T_xx_
private
Real core::scoring::nmr::NMRTensor::T_xy_
private
Real core::scoring::nmr::NMRTensor::T_xz_
private
Real core::scoring::nmr::NMRTensor::T_yy_
private
Real core::scoring::nmr::NMRTensor::T_yz_
private

The documentation for this class was generated from the following files: