protocols::scoring::methods::pcsTs1 Namespace Reference

Classes
class	GridSearchIterator_Ts1
class	PCS_data_input_manager_Ts1
class	PCS_data_input_Ts1
	PCS_data_input_Ts1 contain all the input information for the PCS. This includes all the information from the .npc files. More...
class	PCS_data_per_lanthanides_Ts1
class	PCS_data_Ts1
class	PCS_Energy_parameters_manager_Ts1
class	PCS_Energy_Ts1
class	PCS_file_data_Ts1
	PCS_file_data_Ts1 contain all the information of a .npc file one per lanthanide. More...
class	PCS_line_data_Ts1
	PCS_line_data_Ts1 class: hold a line of the input file information (.npc format) One PCS_line_data_Ts1 per line in the input file. More...
class	PCS_tensor_Ts1
class	PseudocontactShiftEnergyCreator_Ts1
class	TensorsOptimizer_Ts1

Typedefs
typedef utility::pointer::owning_ptr < GridSearchIterator_Ts1 >	GridSearchIterator_Ts1OP
typedef utility::pointer::owning_ptr < GridSearchIterator_Ts1 const >	GridSearchIterator_Ts1COP
typedef utility::pointer::owning_ptr < PCS_data_Ts1 >	PCS_data_Ts1OP
typedef utility::pointer::owning_ptr < PCS_Energy_Ts1 >	PCS_Energy_Ts1OP
typedef utility::pointer::owning_ptr < PCS_Energy_Ts1 const >	PCS_Energy_Ts1COP

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_Ts1 &P_d)
std::ostream &	operator<< (std::ostream &out, const PCS_data_per_lanthanides_Ts1 &PCS_d_p_l)
std::ostream &	operator<< (std::ostream &out, const PCS_line_data_Ts1 &PCS_l_d)
std::ostream &	operator<< (std::ostream &out, const PCS_file_data_Ts1 &PCS_f_d)
std::ostream &	operator<< (std::ostream &out, const PCS_data_input_Ts1 &PCS_d_i)
std::ostream &	operator<< (std::ostream &out, const PCS_tensor_Ts1 &PCS_t)

Variables
basic::Tracer	TR_pcs_d_p_l_Ts1 ("protocols.scoring.methods.pcsTs1.PCS_data_per_lanthanides_Ts1")
basic::Tracer	TR_pcs_d_Ts1 ("protocols.scoring.methods.pcsTs1.PCS_data_Ts1")
basic::Tracer	TR_PCS_Energy_Ts1 ("protocols.scoring.methods.pcsTs1.PCS_Energy_Ts1")
basic::Tracer	TR_PCS_d_i_Ts1 ("protocols.scoring.methods.pcsTs1.PCS_data_input_Ts1")
basic::Tracer	TR_tsr_opt_Ts1 ("protocols.scoring.methods.pcsTs1.TensorsOptimizer_Ts1")

Typedef Documentation

typedef utility::pointer::owning_ptr< GridSearchIterator_Ts1 const > protocols::scoring::methods::pcsTs1::GridSearchIterator_Ts1COP

typedef utility::pointer::owning_ptr< GridSearchIterator_Ts1 > protocols::scoring::methods::pcsTs1::GridSearchIterator_Ts1OP

typedef utility::pointer::owning_ptr< PCS_data_Ts1 > protocols::scoring::methods::pcsTs1::PCS_data_Ts1OP

typedef utility::pointer::owning_ptr< PCS_Energy_Ts1 const > protocols::scoring::methods::pcsTs1::PCS_Energy_Ts1COP

typedef utility::pointer::owning_ptr< PCS_Energy_Ts1 > protocols::scoring::methods::pcsTs1::PCS_Energy_Ts1OP

Function Documentation

void protocols::scoring::methods::pcsTs1::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::pcsTs1::TensorsOptimizer_Ts1::dfunc(), protocols::scoring::methods::pcsTs1::PCS_Energy_Ts1::dump_PCS_info(), protocols::scoring::methods::pcsTs1::TensorsOptimizer_Ts1::operator()(), and protocols::scoring::methods::pcsTs1::PCS_data_Ts1::update_matrix_A_all().

std::ostream& protocols::scoring::methods::pcsTs1::operator<<	(	std::ostream &	out,
		const PCS_tensor_Ts1 &	PCS_t
	)

References protocols::scoring::methods::pcsTs1::PCS_tensor_Ts1::a_, protocols::scoring::methods::pcsTs1::PCS_tensor_Ts1::ax_, protocols::scoring::methods::pcsTs1::PCS_tensor_Ts1::b_, protocols::scoring::methods::pcsTs1::PCS_tensor_Ts1::chi_xx_, protocols::scoring::methods::pcsTs1::PCS_tensor_Ts1::chi_xy_, protocols::scoring::methods::pcsTs1::PCS_tensor_Ts1::chi_xz_, protocols::scoring::methods::pcsTs1::PCS_tensor_Ts1::chi_yy_, protocols::scoring::methods::pcsTs1::PCS_tensor_Ts1::chi_yz_, protocols::scoring::methods::pcsTs1::PCS_tensor_Ts1::delta_chi_zz(), protocols::scoring::methods::pcsTs1::PCS_tensor_Ts1::delta_X_xx(), protocols::scoring::methods::pcsTs1::PCS_tensor_Ts1::delta_X_yy(), protocols::scoring::methods::pcsTs1::PCS_tensor_Ts1::delta_X_zz(), protocols::scoring::methods::pcsTs1::PCS_tensor_Ts1::g_, protocols::scoring::methods::pcsTs1::PCS_tensor_Ts1::label_, and protocols::scoring::methods::pcsTs1::PCS_tensor_Ts1::rh_.

std::ostream& protocols::scoring::methods::pcsTs1::operator<<	(	std::ostream &	out,
		const PCS_line_data_Ts1 &	PCS_l_d
	)

References protocols::scoring::methods::pcsTs1::PCS_line_data_Ts1::atom_name(), protocols::scoring::methods::pcsTs1::PCS_line_data_Ts1::PCS_experimental(), protocols::scoring::methods::pcsTs1::PCS_line_data_Ts1::PCS_tolerance(), and protocols::scoring::methods::pcsTs1::PCS_line_data_Ts1::residue_num().

std::ostream& protocols::scoring::methods::pcsTs1::operator<<	(	std::ostream &	out,
		const PCS_file_data_Ts1 &	PCS_f_d
	)

References protocols::scoring::methods::pcsTs1::PCS_file_data_Ts1::PCS_data_line_all_.

std::ostream& protocols::scoring::methods::pcsTs1::operator<<	(	std::ostream &	out,
		const PCS_data_input_Ts1 &	PCS_d_i
	)

References protocols::scoring::methods::pcsTs1::PCS_data_input_Ts1::PCS_filename_and_data_.

std::ostream& protocols::scoring::methods::pcsTs1::operator<<	(	std::ostream &	out,
		const PCS_data_Ts1 &	P_d
	)

References protocols::scoring::methods::pcsTs1::PCS_data_Ts1::get_n_lanthanides(), protocols::scoring::methods::pcsTs1::PCS_data_Ts1::n_lanthanides_, protocols::scoring::methods::pcsTs1::PCS_data_Ts1::n_pcs_spin_, and protocols::scoring::methods::pcsTs1::PCS_data_Ts1::PCS_data_per_lanthanides_all_.

std::ostream& protocols::scoring::methods::pcsTs1::operator<<	(	std::ostream &	out,
		const PCS_data_per_lanthanides_Ts1 &	PCS_d_p_l
	)

References protocols::scoring::methods::pcsTs1::PCS_data_per_lanthanides_Ts1::A_index_, protocols::scoring::methods::pcsTs1::PCS_data_per_lanthanides_Ts1::fstyle_A_, protocols::scoring::methods::pcsTs1::PCS_data_per_lanthanides_Ts1::fstyle_b_, protocols::scoring::methods::pcsTs1::PCS_data_per_lanthanides_Ts1::get_filename(), protocols::scoring::methods::pcsTs1::PCS_data_per_lanthanides_Ts1::get_n_pcs(), and protocols::scoring::methods::pcsTs1::PCS_data_per_lanthanides_Ts1::n_pcs_.

Variable Documentation

basic::Tracer protocols::scoring::methods::pcsTs1::TR_PCS_d_i_Ts1("protocols.scoring.methods.pcsTs1.PCS_data_input_Ts1")

Referenced by protocols::scoring::methods::pcsTs1::PCS_data_input_manager_Ts1::get_input_data(), and protocols::scoring::methods::pcsTs1::PCS_file_data_Ts1::read_PCS_file().

basic::Tracer protocols::scoring::methods::pcsTs1::TR_pcs_d_p_l_Ts1("protocols.scoring.methods.pcsTs1.PCS_data_per_lanthanides_Ts1")

Referenced by protocols::scoring::methods::pcsTs1::PCS_data_per_lanthanides_Ts1::PCS_data_per_lanthanides_Ts1().

basic::Tracer protocols::scoring::methods::pcsTs1::TR_pcs_d_Ts1("protocols.scoring.methods.pcsTs1.PCS_data_Ts1")

Referenced by protocols::scoring::methods::pcsTs1::PCS_data_Ts1::PCS_data_Ts1().

basic::Tracer protocols::scoring::methods::pcsTs1::TR_PCS_Energy_Ts1("protocols.scoring.methods.pcsTs1.PCS_Energy_Ts1")

Referenced by protocols::scoring::methods::pcsTs1::PCS_Energy_Ts1::calculate_pcs_score(), and protocols::scoring::methods::pcsTs1::PCS_Energy_Ts1::PCS_data_from_pose().

basic::Tracer protocols::scoring::methods::pcsTs1::TR_tsr_opt_Ts1("protocols.scoring.methods.pcsTs1.TensorsOptimizer_Ts1")

Referenced by protocols::scoring::methods::pcsTs1::TensorsOptimizer_Ts1::operator()().