protocols::scoring::methods::pcsTs4::PCS_data_per_lanthanides_Ts4 Class Reference

#include <PseudocontactShiftData.hh>

Public Member Functions
	PCS_data_per_lanthanides_Ts4 (std::string, core::Real const weight, utility::vector1< PCS_line_data_Ts4 > &PCS_d_l_a)
	~PCS_data_per_lanthanides_Ts4 ()
	PCS_data_per_lanthanides_Ts4 (PCS_data_per_lanthanides_Ts4 const &other)
PCS_data_per_lanthanides_Ts4 &	operator= (PCS_data_per_lanthanides_Ts4 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_Ts4 &PCS_t)

Private Member Functions
	PCS_data_per_lanthanides_Ts4 ()

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_Ts4 &PCS_d_p_l)

Constructor & Destructor Documentation

protocols::scoring::methods::pcsTs4::PCS_data_per_lanthanides_Ts4::PCS_data_per_lanthanides_Ts4	(	std::string	filename,
		core::Real const	weight,
		utility::vector1< PCS_line_data_Ts4 > &	PCS_d_l_a
	)

References A_index_, fstyle_A_, fstyle_b_, N, n_pcs_, normalization_1_, normalization_2_, normalization_3_, normalization_factor_, basic::options::OptionKeys::PCSTS4::normalization_id, option, protocols::scoring::methods::pcsTs4::PCS_line_data_Ts4::PCS_experimental(), basic::svd::SVD_Solver::set_vector_b(), size(), sum(), svd_s_, protocols::scoring::methods::pcsTs4::TR_pcs_d_p_l_Ts4, user, and utility_exit_with_message.

protocols::scoring::methods::pcsTs4::PCS_data_per_lanthanides_Ts4::PCS_data_per_lanthanides_Ts4 ( )

private

References utility_exit_with_message.

Referenced by protocols::scoring::methods::pcsTs4::PCS_data_Ts4::PCS_data_Ts4().

protocols::scoring::methods::pcsTs4::PCS_data_per_lanthanides_Ts4::~PCS_data_per_lanthanides_Ts4

(

)

protocols::scoring::methods::pcsTs4::PCS_data_per_lanthanides_Ts4::PCS_data_per_lanthanides_Ts4

(

PCS_data_per_lanthanides_Ts4 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::pcsTs4::PCS_data_per_lanthanides_Ts4::calculate_tensor_and_cost_with_svd

(

PCS_tensor_Ts4 &

PCS_t

)

References fstyle_A_, basic::svd::SVD_Solver::get_svd_solution(), normalization_factor_, protocols::scoring::methods::pcsTs4::PCS_tensor_Ts4::reset_tensor(), basic::svd::SVD_Solver::run_decomp_svd(), basic::svd::SVD_Solver::run_score_svd_on_matrix(), basic::svd::SVD_Solver::run_score_svd_without_solving(), basic::svd::SVD_Solver::run_solve_svd(), score, svd_s_, and weight_.

const utility::vector1< core::Size > & protocols::scoring::methods::pcsTs4::PCS_data_per_lanthanides_Ts4::get_A_index

(

)

const

References A_index_.

Referenced by protocols::scoring::methods::pcsTs4::TensorsOptimizer_Ts4::dfunc(), and protocols::scoring::methods::pcsTs4::TensorsOptimizer_Ts4::operator()().

std::string protocols::scoring::methods::pcsTs4::PCS_data_per_lanthanides_Ts4::get_filename

(

)

const

References filename_.

Referenced by protocols::scoring::methods::pcsTs4::operator<<().

const FArray1D< core::Real > & protocols::scoring::methods::pcsTs4::PCS_data_per_lanthanides_Ts4::get_fstyle_b

(

)

const

References fstyle_b_.

Referenced by protocols::scoring::methods::pcsTs4::TensorsOptimizer_Ts4::dfunc(), and protocols::scoring::methods::pcsTs4::TensorsOptimizer_Ts4::operator()().

core::Size protocols::scoring::methods::pcsTs4::PCS_data_per_lanthanides_Ts4::get_n_pcs

(

)

const

References n_pcs_.

Referenced by protocols::scoring::methods::pcsTs4::TensorsOptimizer_Ts4::dfunc(), protocols::scoring::methods::pcsTs4::TensorsOptimizer_Ts4::operator()(), and protocols::scoring::methods::pcsTs4::operator<<().

core::Real protocols::scoring::methods::pcsTs4::PCS_data_per_lanthanides_Ts4::get_normalization_factor

(

)

const

References normalization_factor_.

Referenced by protocols::scoring::methods::pcsTs4::TensorsOptimizer_Ts4::operator()().

core::Real protocols::scoring::methods::pcsTs4::PCS_data_per_lanthanides_Ts4::get_weight

(

)

const

References weight_.

Referenced by protocols::scoring::methods::pcsTs4::TensorsOptimizer_Ts4::dfunc(), and protocols::scoring::methods::pcsTs4::TensorsOptimizer_Ts4::operator()().

PCS_data_per_lanthanides_Ts4 & protocols::scoring::methods::pcsTs4::PCS_data_per_lanthanides_Ts4::operator=

(

PCS_data_per_lanthanides_Ts4 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::pcsTs4::PCS_data_per_lanthanides_Ts4::set_A_index	(	core::Size	j,
		core::Size	n_pcs_spin_
	)

References A_index_.

Referenced by protocols::scoring::methods::pcsTs4::PCS_data_Ts4::PCS_data_Ts4().

void protocols::scoring::methods::pcsTs4::PCS_data_per_lanthanides_Ts4::update_my_A_matrix

(

utility::vector1< utility::vector1< core::Real > > &

A_all

)

References A_index_, fstyle_A_, basic::svd::SVD_Solver::set_matrix_A(), and svd_s_.

Friends And Related Function Documentation

std::ostream& operator<< ( std::ostream &  out, const PCS_data_per_lanthanides_Ts4 &  PCS_d_p_l  )

friend

Member Data Documentation

utility::vector1<core::Size> protocols::scoring::methods::pcsTs4::PCS_data_per_lanthanides_Ts4::A_index_

private

Referenced by get_A_index(), protocols::scoring::methods::pcsTs4::operator<<(), operator=(), PCS_data_per_lanthanides_Ts4(), set_A_index(), and update_my_A_matrix().

std::string const protocols::scoring::methods::pcsTs4::PCS_data_per_lanthanides_Ts4::filename_

private

Referenced by get_filename().

ObjexxFCL::FArray2D< core::Real > protocols::scoring::methods::pcsTs4::PCS_data_per_lanthanides_Ts4::fstyle_A_

private

Referenced by calculate_tensor_and_cost_with_svd(), protocols::scoring::methods::pcsTs4::operator<<(), operator=(), PCS_data_per_lanthanides_Ts4(), and update_my_A_matrix().

ObjexxFCL::FArray1D< core::Real > protocols::scoring::methods::pcsTs4::PCS_data_per_lanthanides_Ts4::fstyle_b_

private

Referenced by get_fstyle_b(), protocols::scoring::methods::pcsTs4::operator<<(), operator=(), and PCS_data_per_lanthanides_Ts4().

core::Size protocols::scoring::methods::pcsTs4::PCS_data_per_lanthanides_Ts4::n_pcs_

private

Referenced by get_n_pcs(), protocols::scoring::methods::pcsTs4::operator<<(), operator=(), and PCS_data_per_lanthanides_Ts4().

core::Real protocols::scoring::methods::pcsTs4::PCS_data_per_lanthanides_Ts4::normalization_1_

private

Referenced by operator=(), and PCS_data_per_lanthanides_Ts4().

core::Real protocols::scoring::methods::pcsTs4::PCS_data_per_lanthanides_Ts4::normalization_2_

private

Referenced by operator=(), and PCS_data_per_lanthanides_Ts4().

core::Real protocols::scoring::methods::pcsTs4::PCS_data_per_lanthanides_Ts4::normalization_3_

private

Referenced by operator=(), and PCS_data_per_lanthanides_Ts4().

core::Real protocols::scoring::methods::pcsTs4::PCS_data_per_lanthanides_Ts4::normalization_factor_

private

Referenced by calculate_tensor_and_cost_with_svd(), get_normalization_factor(), operator=(), and PCS_data_per_lanthanides_Ts4().

basic::svd::SVD_Solver protocols::scoring::methods::pcsTs4::PCS_data_per_lanthanides_Ts4::svd_s_

private

Referenced by calculate_tensor_and_cost_with_svd(), operator=(), PCS_data_per_lanthanides_Ts4(), and update_my_A_matrix().

core::Real const protocols::scoring::methods::pcsTs4::PCS_data_per_lanthanides_Ts4::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/pcsTs4/PseudocontactShiftData.hh
• src/protocols/scoring/methods/pcsTs4/PseudocontactShiftData.cc