core::scoring::nmr::NMRTensor Class Reference

#include <NMRTensor.hh>

Inheritance diagram for core::scoring::nmr::NMRTensor:

Public Member Functions
	NMRTensor ()
	default constructor More...
	NMRTensor (NMRTensor const &other)
	copy constructor More...
NMRTensor &	operator= (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

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_.

Referenced by core::scoring::nmr::pcs::PCSTensor::deserialize(), and core::scoring::nmr::rdc::RDCTensor::deserialize().

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

References alpha_.

Referenced by core::scoring::nmr::pcs::PCSSingleSet::compute_pcs_values_and_score_from_tensor(), core::scoring::nmr::rdc::RDCMultiSet::compute_rdc_values_and_score_from_tensor(), core::scoring::nmr::pcs::PCSTensor::reorder_tensor(), core::scoring::nmr::rdc::RDCTensor::reorder_tensor(), protocols::nmr::rdc::RDCEnergy::show_additional_info(), core::scoring::nmr::pcs::PCSTensor::show_tensor_stats(), and core::scoring::nmr::rdc::RDCTensor::show_tensor_stats().

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

inline

References ax_.

Referenced by core::scoring::nmr::pcs::PCSTensor::ax_rh_to_eigenvalues(), core::scoring::nmr::pcs::PCSSingleSet::compute_pcs_values_and_score_from_tensor(), core::scoring::nmr::pcs::PCSTensor::show_tensor_stats(), and core::scoring::nmr::rdc::RDCTensor::show_tensor_stats().

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

inline

References beta_.

Referenced by core::scoring::nmr::pcs::PCSSingleSet::compute_pcs_values_and_score_from_tensor(), core::scoring::nmr::rdc::RDCMultiSet::compute_rdc_values_and_score_from_tensor(), core::scoring::nmr::pcs::PCSTensor::reorder_tensor(), core::scoring::nmr::rdc::RDCTensor::reorder_tensor(), protocols::nmr::rdc::RDCEnergy::show_additional_info(), core::scoring::nmr::pcs::PCSTensor::show_tensor_stats(), and core::scoring::nmr::rdc::RDCTensor::show_tensor_stats().

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

inline

References Eig_xx_.

Referenced by core::scoring::nmr::pcs::PCSTensor::ax_rh_from_eigenvalues(), core::scoring::nmr::rdc::RDCTensor::Da_R_ax_rh_from_eigenvalues(), core::scoring::nmr::pcs::PCSTensor::reorder_tensor(), and core::scoring::nmr::rdc::RDCTensor::reorder_tensor().

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

inline

References Eig_yy_.

Referenced by core::scoring::nmr::pcs::PCSTensor::ax_rh_from_eigenvalues(), core::scoring::nmr::rdc::RDCTensor::Da_R_ax_rh_from_eigenvalues(), core::scoring::nmr::pcs::PCSTensor::reorder_tensor(), and core::scoring::nmr::rdc::RDCTensor::reorder_tensor().

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

inline

References Eig_zz_.

Referenced by core::scoring::nmr::pcs::PCSTensor::ax_rh_from_eigenvalues(), core::scoring::nmr::rdc::RDCTensor::Da_R_ax_rh_from_eigenvalues(), core::scoring::nmr::pcs::PCSTensor::reorder_tensor(), and core::scoring::nmr::rdc::RDCTensor::reorder_tensor().

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

inline

References convention_.

Referenced by core::scoring::nmr::pcs::PCSSingleSet::compute_pcs_values_and_score_from_tensor(), core::scoring::nmr::rdc::RDCMultiSet::compute_rdc_values_and_score_from_tensor(), core::scoring::nmr::pcs::PCSTensor::diagonalize_tensor(), core::scoring::nmr::rdc::RDCTensor::diagonalize_tensor(), core::scoring::nmr::pcs::PCSTensor::reorder_tensor(), core::scoring::nmr::rdc::RDCTensor::reorder_tensor(), and protocols::nmr::rdc::RDCEnergy::show_additional_info().

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

inline

References gamma_.

Referenced by core::scoring::nmr::pcs::PCSSingleSet::compute_pcs_values_and_score_from_tensor(), core::scoring::nmr::rdc::RDCMultiSet::compute_rdc_values_and_score_from_tensor(), core::scoring::nmr::pcs::PCSTensor::reorder_tensor(), core::scoring::nmr::rdc::RDCTensor::reorder_tensor(), protocols::nmr::rdc::RDCEnergy::show_additional_info(), core::scoring::nmr::pcs::PCSTensor::show_tensor_stats(), and core::scoring::nmr::rdc::RDCTensor::show_tensor_stats().

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

inline

References rh_.

Referenced by core::scoring::nmr::pcs::PCSTensor::ax_rh_to_eigenvalues(), core::scoring::nmr::pcs::PCSSingleSet::compute_pcs_values_and_score_from_tensor(), core::scoring::nmr::pcs::PCSTensor::show_tensor_stats(), and core::scoring::nmr::rdc::RDCTensor::show_tensor_stats().

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

inline

References T_xx_.

Referenced by core::scoring::nmr::pcs::PCSTensor::build_tensor_matrix(), core::scoring::nmr::rdc::RDCTensor::build_tensor_matrix(), core::scoring::nmr::pcs::PCSSingleSet::compute_pcs_values_and_score_from_tensor(), core::scoring::nmr::rdc::RDCMultiSet::compute_rdc_values_and_score_from_tensor(), core::scoring::nmr::pcs::PCSTensor::show_tensor_stats(), and core::scoring::nmr::rdc::RDCTensor::show_tensor_stats().

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

inline

References T_xy_.

Referenced by core::scoring::nmr::pcs::PCSTensor::build_tensor_matrix(), core::scoring::nmr::rdc::RDCTensor::build_tensor_matrix(), core::scoring::nmr::pcs::PCSSingleSet::compute_pcs_values_and_score_from_tensor(), core::scoring::nmr::rdc::RDCMultiSet::compute_rdc_values_and_score_from_tensor(), core::scoring::nmr::pcs::PCSTensor::show_tensor_stats(), and core::scoring::nmr::rdc::RDCTensor::show_tensor_stats().

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

inline

References T_xz_.

Referenced by core::scoring::nmr::pcs::PCSTensor::build_tensor_matrix(), core::scoring::nmr::rdc::RDCTensor::build_tensor_matrix(), core::scoring::nmr::pcs::PCSSingleSet::compute_pcs_values_and_score_from_tensor(), core::scoring::nmr::rdc::RDCMultiSet::compute_rdc_values_and_score_from_tensor(), core::scoring::nmr::pcs::PCSTensor::show_tensor_stats(), and core::scoring::nmr::rdc::RDCTensor::show_tensor_stats().

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

inline

References T_yy_.

Referenced by core::scoring::nmr::pcs::PCSTensor::build_tensor_matrix(), core::scoring::nmr::rdc::RDCTensor::build_tensor_matrix(), core::scoring::nmr::pcs::PCSSingleSet::compute_pcs_values_and_score_from_tensor(), core::scoring::nmr::rdc::RDCMultiSet::compute_rdc_values_and_score_from_tensor(), core::scoring::nmr::pcs::PCSTensor::show_tensor_stats(), and core::scoring::nmr::rdc::RDCTensor::show_tensor_stats().

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

inline

References T_yz_.

Referenced by core::scoring::nmr::pcs::PCSTensor::build_tensor_matrix(), core::scoring::nmr::rdc::RDCTensor::build_tensor_matrix(), core::scoring::nmr::pcs::PCSSingleSet::compute_pcs_values_and_score_from_tensor(), core::scoring::nmr::rdc::RDCMultiSet::compute_rdc_values_and_score_from_tensor(), core::scoring::nmr::pcs::PCSTensor::show_tensor_stats(), and core::scoring::nmr::rdc::RDCTensor::show_tensor_stats().

NMRTensor & core::scoring::nmr::NMRTensor::operator=

(

NMRTensor const &

rhs

)

assignment operator

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

Referenced by core::scoring::nmr::pcs::PCSTensor::operator=(), and core::scoring::nmr::rdc::RDCTensor::operator=().

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

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_.

Referenced by core::scoring::nmr::pcs::PCSTensor::serialize(), and core::scoring::nmr::rdc::RDCTensor::serialize().

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

inline

References alpha_.

Referenced by core::scoring::nmr::pcs::PCSTensor::diagonalize_tensor(), core::scoring::nmr::rdc::RDCTensor::diagonalize_tensor(), core::scoring::nmr::pcs::PCSTensor::reorder_tensor(), core::scoring::nmr::rdc::RDCTensor::reorder_tensor(), core::scoring::nmr::pcs::PCSTensor::set_tensor_in_pas(), and core::scoring::nmr::rdc::RDCTensor::set_tensor_in_pas().

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

inline

References ax_.

Referenced by core::scoring::nmr::pcs::PCSTensor::ax_rh_from_eigenvalues(), core::scoring::nmr::rdc::RDCTensor::Da_R_ax_rh_from_eigenvalues(), core::scoring::nmr::rdc::RDCTensor::Da_R_to_ax_rh_and_eigenvalues(), and core::scoring::nmr::pcs::PCSTensor::set_tensor_in_pas().

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

inline

References beta_.

Referenced by core::scoring::nmr::pcs::PCSTensor::diagonalize_tensor(), core::scoring::nmr::rdc::RDCTensor::diagonalize_tensor(), core::scoring::nmr::pcs::PCSTensor::reorder_tensor(), core::scoring::nmr::rdc::RDCTensor::reorder_tensor(), core::scoring::nmr::pcs::PCSTensor::set_tensor_in_pas(), and core::scoring::nmr::rdc::RDCTensor::set_tensor_in_pas().

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

inline

References Eig_xx_.

Referenced by core::scoring::nmr::pcs::PCSTensor::ax_rh_to_eigenvalues(), core::scoring::nmr::rdc::RDCTensor::Da_R_to_ax_rh_and_eigenvalues(), core::scoring::nmr::pcs::PCSTensor::diagonalize_tensor(), core::scoring::nmr::rdc::RDCTensor::diagonalize_tensor(), core::scoring::nmr::pcs::PCSTensor::reorder_tensor(), and core::scoring::nmr::rdc::RDCTensor::reorder_tensor().

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

inline

References Eig_yy_.

Referenced by core::scoring::nmr::pcs::PCSTensor::ax_rh_to_eigenvalues(), core::scoring::nmr::rdc::RDCTensor::Da_R_to_ax_rh_and_eigenvalues(), core::scoring::nmr::pcs::PCSTensor::diagonalize_tensor(), core::scoring::nmr::rdc::RDCTensor::diagonalize_tensor(), core::scoring::nmr::pcs::PCSTensor::reorder_tensor(), and core::scoring::nmr::rdc::RDCTensor::reorder_tensor().

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

inline

References Eig_zz_.

Referenced by core::scoring::nmr::pcs::PCSTensor::ax_rh_to_eigenvalues(), core::scoring::nmr::rdc::RDCTensor::Da_R_to_ax_rh_and_eigenvalues(), core::scoring::nmr::pcs::PCSTensor::diagonalize_tensor(), core::scoring::nmr::rdc::RDCTensor::diagonalize_tensor(), core::scoring::nmr::pcs::PCSTensor::reorder_tensor(), and core::scoring::nmr::rdc::RDCTensor::reorder_tensor().

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

inline

References gamma_.

Referenced by core::scoring::nmr::pcs::PCSTensor::diagonalize_tensor(), core::scoring::nmr::rdc::RDCTensor::diagonalize_tensor(), core::scoring::nmr::pcs::PCSTensor::reorder_tensor(), core::scoring::nmr::rdc::RDCTensor::reorder_tensor(), core::scoring::nmr::pcs::PCSTensor::set_tensor_in_pas(), and core::scoring::nmr::rdc::RDCTensor::set_tensor_in_pas().

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

inline

References rh_.

Referenced by core::scoring::nmr::pcs::PCSTensor::ax_rh_from_eigenvalues(), core::scoring::nmr::rdc::RDCTensor::Da_R_ax_rh_from_eigenvalues(), core::scoring::nmr::rdc::RDCTensor::Da_R_to_ax_rh_and_eigenvalues(), and core::scoring::nmr::pcs::PCSTensor::set_tensor_in_pas().

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

inline

References T_xx_.

Referenced by core::scoring::nmr::pcs::PCSTensor::set_tensor_in_arbitrary_frame(), and core::scoring::nmr::rdc::RDCTensor::set_tensor_in_arbitrary_frame().

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

inline

References T_xy_.

Referenced by core::scoring::nmr::pcs::PCSTensor::set_tensor_in_arbitrary_frame(), and core::scoring::nmr::rdc::RDCTensor::set_tensor_in_arbitrary_frame().

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

inline

References T_xz_.

Referenced by core::scoring::nmr::pcs::PCSTensor::set_tensor_in_arbitrary_frame(), and core::scoring::nmr::rdc::RDCTensor::set_tensor_in_arbitrary_frame().

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

inline

References T_yy_.

Referenced by core::scoring::nmr::pcs::PCSTensor::set_tensor_in_arbitrary_frame(), and core::scoring::nmr::rdc::RDCTensor::set_tensor_in_arbitrary_frame().

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

inline

References T_yz_.

Referenced by core::scoring::nmr::pcs::PCSTensor::set_tensor_in_arbitrary_frame(), and core::scoring::nmr::rdc::RDCTensor::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.

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

Referenced by deserialize(), get_alpha(), operator=(), serialize(), and set_alpha().

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

private

Referenced by deserialize(), get_ax(), operator=(), serialize(), and set_ax().

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

private

Referenced by deserialize(), get_beta(), operator=(), serialize(), and set_beta().

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

private

Referenced by deserialize(), get_euler_convention(), operator=(), and serialize().

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

private

Referenced by deserialize(), get_Eig_xx(), operator=(), serialize(), and set_Eig_xx().

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

private

Referenced by deserialize(), get_Eig_yy(), operator=(), serialize(), and set_Eig_yy().

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

private

Referenced by deserialize(), get_Eig_zz(), operator=(), serialize(), and set_Eig_zz().

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

private

Referenced by deserialize(), get_gamma(), operator=(), serialize(), and set_gamma().

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

private

Referenced by deserialize(), get_rh(), operator=(), serialize(), and set_rh().

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

private

Referenced by deserialize(), get_T_xx(), operator=(), serialize(), and set_T_xx().

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

private

Referenced by deserialize(), get_T_xy(), operator=(), serialize(), and set_T_xy().

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

private

Referenced by deserialize(), get_T_xz(), operator=(), serialize(), and set_T_xz().

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

private

Referenced by deserialize(), get_T_yy(), operator=(), serialize(), and set_T_yy().

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

private

Referenced by deserialize(), get_T_yz(), operator=(), serialize(), and set_T_yz().

---

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

• src/core/scoring/nmr/NMRTensor.hh
• src/core/scoring/nmr/NMRTensor.cc