#include <PseudocontactShiftData.hh>

Public Member Functions
	PCS_data_per_lanthanides_Ts2 (std::string const &, core::Real const weight, utility::vector1< PCS_line_data_Ts2 > &PCS_d_l_a)

	~PCS_data_per_lanthanides_Ts2 ()

	PCS_data_per_lanthanides_Ts2 (PCS_data_per_lanthanides_Ts2 const &other)

PCS_data_per_lanthanides_Ts2 &	operator= (PCS_data_per_lanthanides_Ts2 const &other)

void	set_A_index (core::Size j, core::Size n_pcs_spin_)

void	update_my_A_matrix (utility::vector1< utility::vector1< core::Real > > &A_all)

core::Real	get_weight () const

core::Real	get_normalization_factor () const

std::string	get_filename () const

core::Size	get_n_pcs () const

utility::vector1< core::Size > const &	get_A_index () const

ObjexxFCL::FArray1D< core::Real > const &	get_fstyle_b () const

core::Real	calculate_tensor_and_cost_with_svd (PCS_tensor_Ts2 &PCS_t)

Private Member Functions
	PCS_data_per_lanthanides_Ts2 ()

Private Attributes
std::string const	filename_

core::Size	n_pcs_

utility::vector1< core::Size >	A_index_

ObjexxFCL::FArray2D< core::Real >	fstyle_A_

ObjexxFCL::FArray1D< core::Real >	fstyle_b_

basic::svd::SVD_Solver	svd_s_

core::Real const	weight_

core::Real	normalization_1_

core::Real	normalization_2_

core::Real	normalization_3_

core::Real	normalization_factor_

Friends
std::ostream &	operator<< (std::ostream &out, const PCS_data_per_lanthanides_Ts2 &PCS_d_p_l)

Constructor & Destructor Documentation

◆ PCS_data_per_lanthanides_Ts2() [1/3]

protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::PCS_data_per_lanthanides_Ts2	(	std::string const &	filename,
		core::Real const	weight,
		utility::vector1< PCS_line_data_Ts2 > &	PCS_d_l_a
	)

References A_index_, fstyle_A_, fstyle_b_, core::chemical::element::N, n_pcs_, normalization_1_, normalization_2_, normalization_3_, normalization_factor_, protocols::scoring::methods::pcsTs2::PCS_line_data_Ts2::PCS_experimental(), core::simple_metrics::metrics::sum, svd_s_, and protocols::scoring::methods::pcsTs2::TR_pcs_d_p_l_Ts2().

◆ PCS_data_per_lanthanides_Ts2() [2/3]

protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::PCS_data_per_lanthanides_Ts2 ( )

private

Referenced by protocols::scoring::methods::pcsTs2::PCS_data_Ts2::PCS_data_Ts2().

◆ ~PCS_data_per_lanthanides_Ts2()

protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::~PCS_data_per_lanthanides_Ts2 ( )

default

◆ PCS_data_per_lanthanides_Ts2() [3/3]

protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::PCS_data_per_lanthanides_Ts2 ( PCS_data_per_lanthanides_Ts2 const & other )

References A_index_, fstyle_A_, fstyle_b_, n_pcs_, normalization_1_, normalization_2_, normalization_3_, and normalization_factor_.

Member Function Documentation

◆ calculate_tensor_and_cost_with_svd()

core::Real protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::calculate_tensor_and_cost_with_svd ( PCS_tensor_Ts2 & PCS_t )

References fstyle_A_, normalization_factor_, protocols::scoring::methods::pcsTs2::PCS_tensor_Ts2::reset_tensor(), protocols::hybridization::score, svd_s_, and weight_.

◆ get_A_index()

const utility::vector1< core::Size > & protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::get_A_index ( ) const

References A_index_.

Referenced by protocols::scoring::methods::pcsTs2::TensorsOptimizer_Ts2::dfunc(), protocols::scoring::methods::pcsTs2::PCS_Energy_Ts2::dump_PCS_info(), protocols::scoring::methods::pcsTs2::TensorsOptimizer_Ts2::operator()(), and protocols::scoring::methods::pcsTs2::PCS_Energy_Ts2::show_additional_info().

◆ get_filename()

std::string protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::get_filename ( ) const

References filename_.

Referenced by protocols::scoring::methods::pcsTs2::PCS_Energy_Ts2::dump_PCS_info(), and protocols::scoring::methods::pcsTs2::PCS_Energy_Ts2::show_additional_info().

◆ get_fstyle_b()

const FArray1D< core::Real > & protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::get_fstyle_b ( ) const

References fstyle_b_.

Referenced by protocols::scoring::methods::pcsTs2::TensorsOptimizer_Ts2::dfunc(), protocols::scoring::methods::pcsTs2::PCS_Energy_Ts2::dump_PCS_info(), protocols::scoring::methods::pcsTs2::TensorsOptimizer_Ts2::operator()(), and protocols::scoring::methods::pcsTs2::PCS_Energy_Ts2::show_additional_info().

◆ get_n_pcs()

core::Size protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::get_n_pcs ( ) const

References n_pcs_.

Referenced by protocols::scoring::methods::pcsTs2::TensorsOptimizer_Ts2::dfunc(), protocols::scoring::methods::pcsTs2::PCS_Energy_Ts2::dump_PCS_info(), protocols::scoring::methods::pcsTs2::TensorsOptimizer_Ts2::operator()(), and protocols::scoring::methods::pcsTs2::PCS_Energy_Ts2::show_additional_info().

◆ get_normalization_factor()

core::Real protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::get_normalization_factor ( ) const

References normalization_factor_.

Referenced by protocols::scoring::methods::pcsTs2::TensorsOptimizer_Ts2::operator()().

◆ get_weight()

core::Real protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::get_weight ( ) const

References weight_.

Referenced by protocols::scoring::methods::pcsTs2::TensorsOptimizer_Ts2::dfunc(), and protocols::scoring::methods::pcsTs2::TensorsOptimizer_Ts2::operator()().

◆ operator=()

PCS_data_per_lanthanides_Ts2 & protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::operator= ( PCS_data_per_lanthanides_Ts2 const & other )

References A_index_, fstyle_A_, fstyle_b_, n_pcs_, normalization_1_, normalization_2_, normalization_3_, normalization_factor_, and svd_s_.

◆ set_A_index()

void protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::set_A_index	(	core::Size	j,
		core::Size	n_pcs_spin_
	)

References A_index_.

Referenced by protocols::scoring::methods::pcsTs2::PCS_data_Ts2::PCS_data_Ts2().

◆ update_my_A_matrix()

void protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::update_my_A_matrix ( utility::vector1< utility::vector1< core::Real > > & A_all )

References A_index_, fstyle_A_, and svd_s_.

Friends And Related Function Documentation

◆ operator<<

std::ostream& operator<<	(	std::ostream &	out,
		const PCS_data_per_lanthanides_Ts2 &	PCS_d_p_l
	)

friend

Member Data Documentation

◆ A_index_

utility::vector1<core::Size> protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::A_index_

private

Referenced by get_A_index(), operator=(), PCS_data_per_lanthanides_Ts2(), set_A_index(), and update_my_A_matrix().

◆ filename_

std::string const protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::filename_

private

Referenced by get_filename().

◆ fstyle_A_

ObjexxFCL::FArray2D< core::Real > protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::fstyle_A_

private

Referenced by calculate_tensor_and_cost_with_svd(), operator=(), PCS_data_per_lanthanides_Ts2(), and update_my_A_matrix().

◆ fstyle_b_

ObjexxFCL::FArray1D< core::Real > protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::fstyle_b_

private

Referenced by get_fstyle_b(), operator=(), and PCS_data_per_lanthanides_Ts2().

◆ n_pcs_

core::Size protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::n_pcs_

private

Referenced by get_n_pcs(), operator=(), and PCS_data_per_lanthanides_Ts2().

◆ normalization_1_

core::Real protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::normalization_1_

private

Referenced by operator=(), and PCS_data_per_lanthanides_Ts2().

◆ normalization_2_

core::Real protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::normalization_2_

private

Referenced by operator=(), and PCS_data_per_lanthanides_Ts2().

◆ normalization_3_

core::Real protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::normalization_3_

private

Referenced by operator=(), and PCS_data_per_lanthanides_Ts2().

◆ normalization_factor_

core::Real protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::normalization_factor_

private

Referenced by calculate_tensor_and_cost_with_svd(), get_normalization_factor(), operator=(), and PCS_data_per_lanthanides_Ts2().

◆ svd_s_

basic::svd::SVD_Solver protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::svd_s_

private

Referenced by calculate_tensor_and_cost_with_svd(), operator=(), PCS_data_per_lanthanides_Ts2(), and update_my_A_matrix().

◆ weight_

core::Real const protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::weight_

private

Referenced by calculate_tensor_and_cost_with_svd(), and get_weight().

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

src/protocols/scoring/methods/pcsTs2/PseudocontactShiftData.hh
src/protocols/scoring/methods/pcsTs2/PseudocontactShiftData.cc

Public Member Functions

Private Member Functions

Private Attributes

Friends

Constructor & Destructor Documentation

◆ PCS_data_per_lanthanides_Ts2() [1/3]

◆ PCS_data_per_lanthanides_Ts2() [2/3]

◆ ~PCS_data_per_lanthanides_Ts2()

◆ PCS_data_per_lanthanides_Ts2() [3/3]

Member Function Documentation

◆ calculate_tensor_and_cost_with_svd()

◆ get_A_index()

◆ get_filename()

◆ get_fstyle_b()

◆ get_n_pcs()

◆ get_normalization_factor()

◆ get_weight()

◆ operator=()

◆ set_A_index()

◆ update_my_A_matrix()

Friends And Related Function Documentation

◆ operator<<

Member Data Documentation

◆ A_index_

◆ filename_

◆ fstyle_A_

◆ fstyle_b_

◆ n_pcs_

◆ normalization_1_

◆ normalization_2_

◆ normalization_3_

◆ normalization_factor_

◆ svd_s_

◆ weight_