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core::scoring::nmr::NMRTensor Class Referenceabstract

#include <NMRTensor.hh>

Inheritance diagram for core::scoring::nmr::NMRTensor:
Inheritance graph
[legend]

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

◆ NMRTensor() [1/2]

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

default constructor

◆ NMRTensor() [2/2]

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

copy constructor

◆ ~NMRTensor()

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

virtual destructor

Member Function Documentation

◆ deserialize()

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

deserialize a json_spirit object to an NMRTensor

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

References alpha_, ax_, beta_, convention_, Eig_xx_, Eig_yy_, Eig_zz_, gamma_, rh_, T_xx_, T_xy_, T_xz_, T_yy_, and T_yz_.

◆ diagonalize_tensor()

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.

◆ get_alpha()

Real core::scoring::nmr::NMRTensor::get_alpha ( ) const
inline

◆ get_ax()

Real core::scoring::nmr::NMRTensor::get_ax ( ) const
inline

◆ get_beta()

Real core::scoring::nmr::NMRTensor::get_beta ( ) const
inline

◆ get_Eig_xx()

Real core::scoring::nmr::NMRTensor::get_Eig_xx ( ) const
inline

◆ get_Eig_yy()

Real core::scoring::nmr::NMRTensor::get_Eig_yy ( ) const
inline

◆ get_Eig_zz()

Real core::scoring::nmr::NMRTensor::get_Eig_zz ( ) const
inline

◆ get_euler_convention()

EULER_CONVENTION core::scoring::nmr::NMRTensor::get_euler_convention ( ) const
inline

◆ get_gamma()

Real core::scoring::nmr::NMRTensor::get_gamma ( ) const
inline

◆ get_rh()

Real core::scoring::nmr::NMRTensor::get_rh ( ) const
inline

◆ get_T_xx()

Real core::scoring::nmr::NMRTensor::get_T_xx ( ) const
inline

◆ get_T_xy()

Real core::scoring::nmr::NMRTensor::get_T_xy ( ) const
inline

◆ get_T_xz()

Real core::scoring::nmr::NMRTensor::get_T_xz ( ) const
inline

◆ get_T_yy()

Real core::scoring::nmr::NMRTensor::get_T_yy ( ) const
inline

◆ get_T_yz()

Real core::scoring::nmr::NMRTensor::get_T_yz ( ) const
inline

◆ operator=()

NMRTensor & core::scoring::nmr::NMRTensor::operator= ( NMRTensor const &  rhs)

◆ reorder_tensor()

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.

◆ serialize()

utility::json_spirit::Value core::scoring::nmr::NMRTensor::serialize ( ) const
virtual

serialize an NMRTensor to a json_spirit object

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

References alpha_, ax_, beta_, convention_, Eig_xx_, Eig_yy_, Eig_zz_, gamma_, rh_, T_xx_, T_xy_, T_xz_, T_yy_, and T_yz_.

◆ set_alpha()

void core::scoring::nmr::NMRTensor::set_alpha ( Real  alpha)
inline

◆ set_ax()

void core::scoring::nmr::NMRTensor::set_ax ( Real  ax)
inline

◆ set_beta()

void core::scoring::nmr::NMRTensor::set_beta ( Real  beta)
inline

◆ set_Eig_xx()

void core::scoring::nmr::NMRTensor::set_Eig_xx ( Real  Eig_xx)
inline

◆ set_Eig_yy()

void core::scoring::nmr::NMRTensor::set_Eig_yy ( Real  Eig_yy)
inline

◆ set_Eig_zz()

void core::scoring::nmr::NMRTensor::set_Eig_zz ( Real  Eig_zz)
inline

◆ set_gamma()

void core::scoring::nmr::NMRTensor::set_gamma ( Real  gamma)
inline

◆ set_rh()

void core::scoring::nmr::NMRTensor::set_rh ( Real  rh)
inline

◆ set_T_xx()

void core::scoring::nmr::NMRTensor::set_T_xx ( Real  T_xx)
inline

◆ set_T_xy()

void core::scoring::nmr::NMRTensor::set_T_xy ( Real  T_xy)
inline

◆ set_T_xz()

void core::scoring::nmr::NMRTensor::set_T_xz ( Real  T_xz)
inline

◆ set_T_yy()

void core::scoring::nmr::NMRTensor::set_T_yy ( Real  T_yy)
inline

◆ set_T_yz()

void core::scoring::nmr::NMRTensor::set_T_yz ( Real  T_yz)
inline

◆ set_tensor_in_arbitrary_frame()

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.

◆ set_tensor_in_pas()

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.

◆ show_tensor_stats()

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.

◆ tensor_name()

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

◆ alpha_

Real core::scoring::nmr::NMRTensor::alpha_
private

◆ ax_

Real core::scoring::nmr::NMRTensor::ax_
private

◆ beta_

Real core::scoring::nmr::NMRTensor::beta_
private

◆ convention_

EULER_CONVENTION core::scoring::nmr::NMRTensor::convention_
private

◆ Eig_xx_

Real core::scoring::nmr::NMRTensor::Eig_xx_
private

◆ Eig_yy_

Real core::scoring::nmr::NMRTensor::Eig_yy_
private

◆ Eig_zz_

Real core::scoring::nmr::NMRTensor::Eig_zz_
private

◆ gamma_

Real core::scoring::nmr::NMRTensor::gamma_
private

◆ rh_

Real core::scoring::nmr::NMRTensor::rh_
private

◆ T_xx_

Real core::scoring::nmr::NMRTensor::T_xx_
private

◆ T_xy_

Real core::scoring::nmr::NMRTensor::T_xy_
private

◆ T_xz_

Real core::scoring::nmr::NMRTensor::T_xz_
private

◆ T_yy_

Real core::scoring::nmr::NMRTensor::T_yy_
private

◆ T_yz_

Real core::scoring::nmr::NMRTensor::T_yz_
private

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