protocols::scoring::methods::pcsTs2 Namespace Reference

Classes
class	GridSearchIterator_Ts2
class	PCS_data_input_manager_Ts2
class	PCS_data_input_Ts2
	PCS_data_input_Ts2 contain all the input information for the PCS. This includes all the information from the .npc files. More...
class	PCS_data_per_lanthanides_Ts2
class	PCS_data_Ts2
class	PCS_Energy_parameters_manager_Ts2
class	PCS_Energy_Ts2
class	PCS_file_data_Ts2
	PCS_file_data_Ts2 contain all the information of a .npc file one per lanthanide. More...
class	PCS_line_data_Ts2
	PCS_line_data_Ts2 class: hold a line of the input file information (.npc format) One PCS_line_data_Ts2 per line in the input file. More...
class	PCS_tensor_Ts2
class	PseudocontactShiftEnergyCreator_Ts2
class	TensorsOptimizer_Ts2

Typedefs
typedef utility::pointer::owning_ptr < GridSearchIterator_Ts2 >	GridSearchIterator_Ts2OP
typedef utility::pointer::owning_ptr < GridSearchIterator_Ts2 const >	GridSearchIterator_Ts2COP
typedef utility::pointer::owning_ptr < PCS_data_Ts2 >	PCS_data_Ts2OP
typedef utility::pointer::owning_ptr < PCS_Energy_Ts2 >	PCS_Energy_Ts2OP
typedef utility::pointer::owning_ptr < PCS_Energy_Ts2 const >	PCS_Energy_Ts2COP

Functions
void	fill_A_line (utility::vector1< core::Real > &A_line, core::Real const xM, core::Real const yM, core::Real const zM, core::Real const x, core::Real const y, core::Real const z)
std::ostream &	operator<< (std::ostream &out, const PCS_data_Ts2 &P_d)
std::ostream &	operator<< (std::ostream &out, const PCS_data_per_lanthanides_Ts2 &PCS_d_p_l)
std::ostream &	operator<< (std::ostream &out, const PCS_line_data_Ts2 &PCS_l_d)
std::ostream &	operator<< (std::ostream &out, const PCS_file_data_Ts2 &PCS_f_d)
std::ostream &	operator<< (std::ostream &out, const PCS_data_input_Ts2 &PCS_d_i)
std::ostream &	operator<< (std::ostream &out, const PCS_tensor_Ts2 &PCS_t)

Variables
basic::Tracer	TR_pcs_d_p_l_Ts2 ("protocols.scoring.methods.pcsTs2.PCS_data_per_lanthanides_Ts2")
basic::Tracer	TR_pcs_d_Ts2 ("protocols.scoring.methods.pcsTs2.PCS_data_Ts2")
basic::Tracer	TR_PCS_Energy_Ts2 ("protocols.scoring.methods.pcsTs2.PCS_Energy_Ts2")
basic::Tracer	TR_PCS_d_i_Ts2 ("protocols.scoring.methods.pcsTs2.PCS_data_input_Ts2")
basic::Tracer	TR_tsr_opt_Ts2 ("protocols.scoring.methods.pcsTs2.TensorsOptimizer_Ts2")

Typedef Documentation

typedef utility::pointer::owning_ptr< GridSearchIterator_Ts2 const > protocols::scoring::methods::pcsTs2::GridSearchIterator_Ts2COP

typedef utility::pointer::owning_ptr< GridSearchIterator_Ts2 > protocols::scoring::methods::pcsTs2::GridSearchIterator_Ts2OP

typedef utility::pointer::owning_ptr< PCS_data_Ts2 > protocols::scoring::methods::pcsTs2::PCS_data_Ts2OP

typedef utility::pointer::owning_ptr< PCS_Energy_Ts2 const > protocols::scoring::methods::pcsTs2::PCS_Energy_Ts2COP

typedef utility::pointer::owning_ptr< PCS_Energy_Ts2 > protocols::scoring::methods::pcsTs2::PCS_Energy_Ts2OP

Function Documentation

void protocols::scoring::methods::pcsTs2::fill_A_line	(	utility::vector1< core::Real > &	A_line,
		core::Real const	xM,
		core::Real const	yM,
		core::Real const	zM,
		core::Real const	x,
		core::Real const	y,
		core::Real const	z
	)

References FACT_USI_PRECALC_FOR_A_3, numeric::constants::d::pi, r2, and z2.

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_data_Ts2::update_matrix_A_all().

std::ostream& protocols::scoring::methods::pcsTs2::operator<<	(	std::ostream &	out,
		const PCS_tensor_Ts2 &	PCS_t
	)

References protocols::scoring::methods::pcsTs2::PCS_tensor_Ts2::a_, protocols::scoring::methods::pcsTs2::PCS_tensor_Ts2::ax_, protocols::scoring::methods::pcsTs2::PCS_tensor_Ts2::b_, protocols::scoring::methods::pcsTs2::PCS_tensor_Ts2::chi_xx_, protocols::scoring::methods::pcsTs2::PCS_tensor_Ts2::chi_xy_, protocols::scoring::methods::pcsTs2::PCS_tensor_Ts2::chi_xz_, protocols::scoring::methods::pcsTs2::PCS_tensor_Ts2::chi_yy_, protocols::scoring::methods::pcsTs2::PCS_tensor_Ts2::chi_yz_, protocols::scoring::methods::pcsTs2::PCS_tensor_Ts2::delta_chi_zz(), protocols::scoring::methods::pcsTs2::PCS_tensor_Ts2::delta_X_xx(), protocols::scoring::methods::pcsTs2::PCS_tensor_Ts2::delta_X_yy(), protocols::scoring::methods::pcsTs2::PCS_tensor_Ts2::delta_X_zz(), protocols::scoring::methods::pcsTs2::PCS_tensor_Ts2::g_, protocols::scoring::methods::pcsTs2::PCS_tensor_Ts2::label_, and protocols::scoring::methods::pcsTs2::PCS_tensor_Ts2::rh_.

std::ostream& protocols::scoring::methods::pcsTs2::operator<<	(	std::ostream &	out,
		const PCS_line_data_Ts2 &	PCS_l_d
	)

References protocols::scoring::methods::pcsTs2::PCS_line_data_Ts2::atom_name(), protocols::scoring::methods::pcsTs2::PCS_line_data_Ts2::PCS_experimental(), protocols::scoring::methods::pcsTs2::PCS_line_data_Ts2::PCS_tolerance(), and protocols::scoring::methods::pcsTs2::PCS_line_data_Ts2::residue_num().

std::ostream& protocols::scoring::methods::pcsTs2::operator<<	(	std::ostream &	out,
		const PCS_file_data_Ts2 &	PCS_f_d
	)

References protocols::scoring::methods::pcsTs2::PCS_file_data_Ts2::PCS_data_line_all_.

std::ostream& protocols::scoring::methods::pcsTs2::operator<<	(	std::ostream &	out,
		const PCS_data_input_Ts2 &	PCS_d_i
	)

References protocols::scoring::methods::pcsTs2::PCS_data_input_Ts2::PCS_filename_and_data_.

std::ostream& protocols::scoring::methods::pcsTs2::operator<<	(	std::ostream &	out,
		const PCS_data_Ts2 &	P_d
	)

References protocols::scoring::methods::pcsTs2::PCS_data_Ts2::get_n_lanthanides(), protocols::scoring::methods::pcsTs2::PCS_data_Ts2::n_lanthanides_, protocols::scoring::methods::pcsTs2::PCS_data_Ts2::n_pcs_spin_, and protocols::scoring::methods::pcsTs2::PCS_data_Ts2::PCS_data_per_lanthanides_all_.

std::ostream& protocols::scoring::methods::pcsTs2::operator<<	(	std::ostream &	out,
		const PCS_data_per_lanthanides_Ts2 &	PCS_d_p_l
	)

References protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::A_index_, protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::fstyle_A_, protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::fstyle_b_, protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::get_filename(), protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::get_n_pcs(), j, and protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::n_pcs_.

Variable Documentation

basic::Tracer protocols::scoring::methods::pcsTs2::TR_PCS_d_i_Ts2("protocols.scoring.methods.pcsTs2.PCS_data_input_Ts2")

Referenced by protocols::scoring::methods::pcsTs2::PCS_data_input_manager_Ts2::get_input_data(), and protocols::scoring::methods::pcsTs2::PCS_file_data_Ts2::read_PCS_file().

basic::Tracer protocols::scoring::methods::pcsTs2::TR_pcs_d_p_l_Ts2("protocols.scoring.methods.pcsTs2.PCS_data_per_lanthanides_Ts2")

Referenced by protocols::scoring::methods::pcsTs2::PCS_data_per_lanthanides_Ts2::PCS_data_per_lanthanides_Ts2().

basic::Tracer protocols::scoring::methods::pcsTs2::TR_pcs_d_Ts2("protocols.scoring.methods.pcsTs2.PCS_data_Ts2")

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

basic::Tracer protocols::scoring::methods::pcsTs2::TR_PCS_Energy_Ts2("protocols.scoring.methods.pcsTs2.PCS_Energy_Ts2")

Referenced by protocols::scoring::methods::pcsTs2::PCS_Energy_Ts2::calculate_pcs_score(), and protocols::scoring::methods::pcsTs2::PCS_Energy_Ts2::PCS_data_from_pose().

basic::Tracer protocols::scoring::methods::pcsTs2::TR_tsr_opt_Ts2("protocols.scoring.methods.pcsTs2.TensorsOptimizer_Ts2")

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