protocols::scoring::methods::pcs::PCS_data_per_lanthanides Class Reference

#include <PseudocontactShiftData.hh>

Public Member Functions
	PCS_data_per_lanthanides (std::string, core::Real const weight, utility::vector1< PCS_line_data > &PCS_d_l_a)
	~PCS_data_per_lanthanides ()
	PCS_data_per_lanthanides (PCS_data_per_lanthanides const &other)
PCS_data_per_lanthanides &	operator= (PCS_data_per_lanthanides 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 &PCS_t)

Private Member Functions
	PCS_data_per_lanthanides ()

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 &PCS_d_p_l)

Constructor & Destructor Documentation

protocols::scoring::methods::pcs::PCS_data_per_lanthanides::PCS_data_per_lanthanides	(	std::string	filename,
		core::Real const	weight,
		utility::vector1< PCS_line_data > &	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::pcs::PCS_line_data::PCS_experimental(), svd_s_, and protocols::scoring::methods::pcs::TR_pcs_d_p_l().

protocols::scoring::methods::pcs::PCS_data_per_lanthanides::PCS_data_per_lanthanides ( )

private

Referenced by protocols::scoring::methods::pcs::PCS_data::PCS_data().

protocols::scoring::methods::pcs::PCS_data_per_lanthanides::~PCS_data_per_lanthanides

(

)

protocols::scoring::methods::pcs::PCS_data_per_lanthanides::PCS_data_per_lanthanides

(

PCS_data_per_lanthanides const &

other

)

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

Member Function Documentation

core::Real protocols::scoring::methods::pcs::PCS_data_per_lanthanides::calculate_tensor_and_cost_with_svd

(

PCS_tensor &

PCS_t

)

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

const utility::vector1< core::Size > & protocols::scoring::methods::pcs::PCS_data_per_lanthanides::get_A_index

(

)

const

References A_index_.

Referenced by protocols::scoring::methods::pcs::TensorsOptimizer::dfunc(), and protocols::scoring::methods::pcs::TensorsOptimizer::operator()().

std::string protocols::scoring::methods::pcs::PCS_data_per_lanthanides::get_filename

(

)

const

References filename_.

Referenced by protocols::scoring::methods::pcs::PCS_Energy::dump_PCS_info(), protocols::scoring::methods::pcs::operator<<(), and protocols::scoring::methods::pcs::PCS_Energy::show_additional_info().

const FArray1D< core::Real > & protocols::scoring::methods::pcs::PCS_data_per_lanthanides::get_fstyle_b

(

)

const

References fstyle_b_.

Referenced by protocols::scoring::methods::pcs::TensorsOptimizer::dfunc(), and protocols::scoring::methods::pcs::TensorsOptimizer::operator()().

core::Size protocols::scoring::methods::pcs::PCS_data_per_lanthanides::get_n_pcs

(

)

const

References n_pcs_.

Referenced by protocols::scoring::methods::pcs::TensorsOptimizer::dfunc(), protocols::scoring::methods::pcs::TensorsOptimizer::operator()(), and protocols::scoring::methods::pcs::operator<<().

core::Real protocols::scoring::methods::pcs::PCS_data_per_lanthanides::get_normalization_factor

(

)

const

References normalization_factor_.

Referenced by protocols::scoring::methods::pcs::TensorsOptimizer::operator()().

core::Real protocols::scoring::methods::pcs::PCS_data_per_lanthanides::get_weight

(

)

const

References weight_.

Referenced by protocols::scoring::methods::pcs::TensorsOptimizer::dfunc(), and protocols::scoring::methods::pcs::TensorsOptimizer::operator()().

PCS_data_per_lanthanides & protocols::scoring::methods::pcs::PCS_data_per_lanthanides::operator=

(

PCS_data_per_lanthanides const &

other

)

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

void protocols::scoring::methods::pcs::PCS_data_per_lanthanides::set_A_index	(	core::Size	j,
		core::Size	n_pcs_spin_
	)

References A_index_.

Referenced by protocols::scoring::methods::pcs::PCS_data::PCS_data().

void protocols::scoring::methods::pcs::PCS_data_per_lanthanides::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

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

friend

Member Data Documentation

utility::vector1<core::Size> protocols::scoring::methods::pcs::PCS_data_per_lanthanides::A_index_

private

Referenced by get_A_index(), protocols::scoring::methods::pcs::operator<<(), operator=(), PCS_data_per_lanthanides(), set_A_index(), and update_my_A_matrix().

std::string const protocols::scoring::methods::pcs::PCS_data_per_lanthanides::filename_

private

Referenced by get_filename().

ObjexxFCL::FArray2D< core::Real > protocols::scoring::methods::pcs::PCS_data_per_lanthanides::fstyle_A_

private

Referenced by calculate_tensor_and_cost_with_svd(), protocols::scoring::methods::pcs::operator<<(), operator=(), PCS_data_per_lanthanides(), and update_my_A_matrix().

ObjexxFCL::FArray1D< core::Real > protocols::scoring::methods::pcs::PCS_data_per_lanthanides::fstyle_b_

private

Referenced by get_fstyle_b(), protocols::scoring::methods::pcs::operator<<(), operator=(), and PCS_data_per_lanthanides().

core::Size protocols::scoring::methods::pcs::PCS_data_per_lanthanides::n_pcs_

private

Referenced by get_n_pcs(), protocols::scoring::methods::pcs::operator<<(), operator=(), and PCS_data_per_lanthanides().

core::Real protocols::scoring::methods::pcs::PCS_data_per_lanthanides::normalization_1_

private

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

core::Real protocols::scoring::methods::pcs::PCS_data_per_lanthanides::normalization_2_

private

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

core::Real protocols::scoring::methods::pcs::PCS_data_per_lanthanides::normalization_3_

private

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

core::Real protocols::scoring::methods::pcs::PCS_data_per_lanthanides::normalization_factor_

private

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

basic::svd::SVD_Solver protocols::scoring::methods::pcs::PCS_data_per_lanthanides::svd_s_

private

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

core::Real const protocols::scoring::methods::pcs::PCS_data_per_lanthanides::weight_

private

Referenced by calculate_tensor_and_cost_with_svd(), and get_weight().

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

• src/protocols/scoring/methods/pcs/PseudocontactShiftData.hh
• src/protocols/scoring/methods/pcs/PseudocontactShiftData.cc