protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1 Class Reference

#include <PseudocontactShiftEnergy.hh>

Public Member Functions
void	set_vector_exclude_residues (utility::vector1< core::Size > const vec_exclude)
void	remove_vector_exclude_residues ()
bool	has_exclude_residues_vector ()
bool	has_exclude_residues_vector_changed ()
void	exclude_residues_vector_is_current ()
utility::vector1< bool >	get_vector_exclude_residues ()
void	set_vector_name_and_weight (utility::vector1< std::string > const vec_filename, utility::vector1< core::Real > const vec_individual_weight)
void	set_grid_param (core::Real const grid_edge, core::Real const grid_step, core::Real const grid_small_cutoff, core::Real const grid_large_cutoff, core::Real const grid_cone_angle_cutoff, std::string const grid_atom_name_1, std::string const grid_atom_name_2, core::SSize const grid_residue_num_1, core::SSize const grid_residue_num_2, core::Real const grid_k_vector, bool const minimize_best_tensor, core::Real const pcs_weight)
void	print_grid_param () const
core::Real	get_grid_edge () const
core::Real	get_grid_step () const
core::Real	get_grid_small_cutoff () const
core::Real	get_grid_large_cutoff () const
core::Real	get_grid_cone_angle_cutoff () const
std::string	get_grid_atom_name_1 () const
std::string	get_grid_atom_name_2 () const
core::Size	get_grid_residue_num_1 () const
core::Size	get_grid_residue_num_2 () const
core::Real	get_grid_k_vector () const
bool	get_minimize_best_tensor () const
core::Real	get_pcs_weight () const
utility::vector1< std::string > const &	get_vector_filename () const
utility::vector1< core::Real > const &	get_vector_weight () const

Static Public Member Functions
static PCS_Energy_parameters_manager_Ts1 *	get_instance ()

Private Member Functions
	PCS_Energy_parameters_manager_Ts1 ()

Private Attributes
core::Real	grid_edge_
core::Real	grid_step_
core::Real	grid_small_cutoff_
core::Real	grid_large_cutoff_
core::Real	grid_cone_angle_cutoff_
std::string	grid_atom_name_1_
std::string	grid_atom_name_2_
core::Size	grid_residue_num_1_
core::Size	grid_residue_num_2_
core::Real	grid_k_vector_
bool	minimize_best_tensor_
core::Real	pcs_weight_
utility::vector1< std::string >	vec_filename_
utility::vector1< core::Real >	vec_individual_weight_
utility::vector1< bool >	vec_exclude_residues_
bool	vec_exclude_residues_exists_
bool	vec_exclude_residues_changed_

Static Private Attributes
static PCS_Energy_parameters_manager_Ts1 *	instance_

Constructor & Destructor Documentation

protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::PCS_Energy_parameters_manager_Ts1 ( )

private

Member Function Documentation

void protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::exclude_residues_vector_is_current

(

)

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

std::string protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::get_grid_atom_name_1

(

)

const

std::string protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::get_grid_atom_name_2

(

)

const

core::Real protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::get_grid_cone_angle_cutoff

(

)

const

core::Real protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::get_grid_edge

(

)

const

core::Real protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::get_grid_k_vector

(

)

const

core::Real protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::get_grid_large_cutoff

(

)

const

core::Size protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::get_grid_residue_num_1

(

)

const

core::Size protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::get_grid_residue_num_2

(

)

const

core::Real protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::get_grid_small_cutoff

(

)

const

core::Real protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::get_grid_step

(

)

const

PCS_Energy_parameters_manager_Ts1 * protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::get_instance ( )

static

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

bool protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::get_minimize_best_tensor

(

)

const

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

core::Real protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::get_pcs_weight

(

)

const

utility::vector1< bool > protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::get_vector_exclude_residues

(

)

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

utility::vector1< std::string > const & protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::get_vector_filename

(

)

const

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

utility::vector1< core::Real > const & protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::get_vector_weight

(

)

const

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

bool protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::has_exclude_residues_vector

(

)

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

bool protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::has_exclude_residues_vector_changed

(

)

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

void protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::print_grid_param

(

)

const

void protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::remove_vector_exclude_residues

(

)

void protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::set_grid_param	(	core::Real const	grid_edge,
		core::Real const	grid_step,
		core::Real const	grid_small_cutoff,
		core::Real const	grid_large_cutoff,
		core::Real const	grid_cone_angle_cutoff,
		std::string const	grid_atom_name_1,
		std::string const	grid_atom_name_2,
		core::SSize const	grid_residue_num_1,
		core::SSize const	grid_residue_num_2,
		core::Real const	grid_k_vector,
		bool const	minimize_best_tensor,
		core::Real const	pcs_weight
	)

void protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::set_vector_exclude_residues

(

utility::vector1< core::Size > const

vec_exclude

)

void protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::set_vector_name_and_weight	(	utility::vector1< std::string > const	vec_filename,
		utility::vector1< core::Real > const	vec_individual_weight
	)

Member Data Documentation

std::string protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::grid_atom_name_1_

private

std::string protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::grid_atom_name_2_

private

core::Real protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::grid_cone_angle_cutoff_

private

core::Real protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::grid_edge_

private

core::Real protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::grid_k_vector_

private

core::Real protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::grid_large_cutoff_

private

core::Size protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::grid_residue_num_1_

private

core::Size protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::grid_residue_num_2_

private

core::Real protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::grid_small_cutoff_

private

core::Real protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::grid_step_

private

PCS_Energy_parameters_manager_Ts1 * protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::instance_

staticprivate

bool protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::minimize_best_tensor_

private

core::Real protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::pcs_weight_

private

utility::vector1< bool > protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::vec_exclude_residues_

private

bool protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::vec_exclude_residues_changed_

private

bool protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::vec_exclude_residues_exists_

private

utility::vector1<std::string> protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::vec_filename_

private

utility::vector1<core::Real> protocols::scoring::methods::pcsTs1::PCS_Energy_parameters_manager_Ts1::vec_individual_weight_

private

---

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

• src/protocols/scoring/methods/pcsTs1/PseudocontactShiftEnergy.hh
• src/protocols/scoring/methods/pcsTs1/PseudocontactShiftEnergy.cc