#include <NMRGridSearch.hh>

Public Member Functions
	NMRGridSearch (id::AtomID const &grid_atom1, id::AtomID const &grid_atom2, pose::Pose const &pose)
	constructor which takes as arguments two AtomIDs that define the location of the grid search. the area in which the grid search is performed is defined by default values for the distance_to_atom1 (= 5 Ang), the stepsize (= 3 Ang), the grid_min_radius (= 2.5 Ang) and the grid_max_radius (= 25 Ang). to define a different area use the public set methods. More...

	NMRGridSearch (id::AtomID const &grid_atom1, id::AtomID const &grid_atom2, pose::Pose const &pose, Real const distance_center_to_atom1, Real const stepsize, Real const grid_min_radius, Real const grid_max_radius)
	constructor with a full list of arguments that define the location and area of the grid search. More...

	NMRGridSearch (NMRGridSearch const &other)
	copy constructor More...

NMRGridSearch &	operator= (NMRGridSearch const &rhs)
	assignment operator More...

	~NMRGridSearch ()
	@ destructor More...

bool	valid_next_grid_point (Vector &metal_coords)
	checks if grid point is within the predefined sphere and updates metal coordinates returns false when last grid point is reached More...

id::AtomID const &	get_grid_atom1 () const

id::AtomID const &	get_grid_atom2 () const

Real	get_stepsize () const

Real	get_grid_min_radius () const

Real	get_grid_max_radius () const

Real	get_distance_center_to_atom1 () const

PointPosition	get_grid_search_center () const

PointPosition	get_best_grid_point () const

void	set_stepsize (Real step)

void	set_grid_min_radius (Real radius)

void	set_grid_max_radius (Real radius)

void	set_distance_center_to_atom1 (Real distance)

void	set_grid_atom1 (id::AtomID const &atom)

void	set_grid_atom2 (id::AtomID const &atom)

void	set_best_grid_point (PointPosition const &point)

void	set_grid_search_center (pose::Pose const &pose)
	Calculate and set grid search center from coordinates of atoms 1 and 2 found in the input pose and from the geometric definition of the grid search. More...

void	set_grid_search_center (PointPosition const &point)
	Set grid search center directly to specified input point. More...

Private Member Functions
	NMRGridSearch ()
	default constructor More...

void	reset_to_start ()

bool	switch_to_next_grid_point (Vector &metal_coords)
	advances metal coordinates by one stepsize in either x, y or z-direction returns false when the last grid point is reached More...

Constructor & Destructor Documentation

core::scoring::nmr::NMRGridSearch::NMRGridSearch	(	id::AtomID const &	grid_atom1,
		id::AtomID const &	grid_atom2,
		pose::Pose const &	pose
	)

constructor which takes as arguments two AtomIDs that define the location of the grid search. the area in which the grid search is performed is defined by default values for the distance_to_atom1 (= 5 Ang), the stepsize (= 3 Ang), the grid_min_radius (= 2.5 Ang) and the grid_max_radius (= 25 Ang). to define a different area use the public set methods.

References set_grid_search_center().

core::scoring::nmr::NMRGridSearch::NMRGridSearch	(	id::AtomID const &	grid_atom1,
		id::AtomID const &	grid_atom2,
		pose::Pose const &	pose,
		Real const	distance_center_to_atom1,
		Real const	stepsize,
		Real const	grid_min_radius,
		Real const	grid_max_radius
	)

constructor with a full list of arguments that define the location and area of the grid search.

References set_grid_search_center().

core::scoring::nmr::NMRGridSearch::NMRGridSearch ( NMRGridSearch const & other )

copy constructor

core::scoring::nmr::NMRGridSearch::~NMRGridSearch ( )

@ destructor

core::scoring::nmr::NMRGridSearch::NMRGridSearch ( )

private

default constructor

Member Function Documentation

PointPosition core::scoring::nmr::NMRGridSearch::get_best_grid_point ( ) const

inline

References best_grid_point_.

Real core::scoring::nmr::NMRGridSearch::get_distance_center_to_atom1 ( ) const

inline

References distance_center_to_atom1_.

id::AtomID const& core::scoring::nmr::NMRGridSearch::get_grid_atom1 ( ) const

inline

References grid_atom1_.

id::AtomID const& core::scoring::nmr::NMRGridSearch::get_grid_atom2 ( ) const

inline

References grid_atom2_.

Real core::scoring::nmr::NMRGridSearch::get_grid_max_radius ( ) const

inline

References grid_max_radius_.

Real core::scoring::nmr::NMRGridSearch::get_grid_min_radius ( ) const

inline

References grid_min_radius_.

PointPosition core::scoring::nmr::NMRGridSearch::get_grid_search_center ( ) const

inline

References center_.

Real core::scoring::nmr::NMRGridSearch::get_stepsize ( ) const

inline

References stepsize_.

NMRGridSearch & core::scoring::nmr::NMRGridSearch::operator= ( NMRGridSearch const & rhs )

assignment operator

References at_start_position_, best_grid_point_, center_, center_is_set_, current_, delta_, distance_center_to_atom1_, grid_atom1_, grid_atom2_, grid_max_radius_, grid_min_radius_, and stepsize_.

void core::scoring::nmr::NMRGridSearch::reset_to_start ( )

private

References at_start_position_, center_, and current_.

Referenced by set_grid_search_center(), and switch_to_next_grid_point().

void core::scoring::nmr::NMRGridSearch::set_best_grid_point ( PointPosition const & point )

inline

References best_grid_point_.

void core::scoring::nmr::NMRGridSearch::set_distance_center_to_atom1 ( Real distance )

inline

References core::kinematics::distance(), and distance_center_to_atom1_.

void core::scoring::nmr::NMRGridSearch::set_grid_atom1 ( id::AtomID const & atom )

inline

References grid_atom1_.

void core::scoring::nmr::NMRGridSearch::set_grid_atom2 ( id::AtomID const & atom )

inline

References grid_atom2_.

void core::scoring::nmr::NMRGridSearch::set_grid_max_radius ( Real radius )

inline

References grid_max_radius_.

void core::scoring::nmr::NMRGridSearch::set_grid_min_radius ( Real radius )

inline

References grid_min_radius_.

void core::scoring::nmr::NMRGridSearch::set_grid_search_center ( pose::Pose const & pose )

Calculate and set grid search center from coordinates of atoms 1 and 2 found in the input pose and from the geometric definition of the grid search.

References core::id::AtomID::atomno(), center_, center_is_set_, distance_center_to_atom1_, grid_atom1_, grid_atom2_, reset_to_start(), core::pose::Pose::residue(), core::id::AtomID::rsd(), core::pose::Pose::total_residue(), core::id::AtomID::valid(), and protocols::kinmatch::xyz().

Referenced by NMRGridSearch().

void core::scoring::nmr::NMRGridSearch::set_grid_search_center ( PointPosition const & point )

Set grid search center directly to specified input point.

References center_, center_is_set_, and reset_to_start().

void core::scoring::nmr::NMRGridSearch::set_stepsize ( Real step )

inline

References stepsize_.

bool core::scoring::nmr::NMRGridSearch::switch_to_next_grid_point ( Vector & metal_coords )

private

advances metal coordinates by one stepsize in either x, y or z-direction returns false when the last grid point is reached

References at_start_position_, center_, current_, delta_, grid_max_radius_, reset_to_start(), and stepsize_.

Referenced by valid_next_grid_point().

bool core::scoring::nmr::NMRGridSearch::valid_next_grid_point ( Vector & metal_coords )

checks if grid point is within the predefined sphere and updates metal coordinates returns false when last grid point is reached

References center_, center_is_set_, delta_, grid_max_radius_, grid_min_radius_, and switch_to_next_grid_point().

Member Data Documentation

bool core::scoring::nmr::NMRGridSearch::at_start_position_

private

Referenced by operator=(), reset_to_start(), and switch_to_next_grid_point().

PointPosition core::scoring::nmr::NMRGridSearch::best_grid_point_

private

Referenced by get_best_grid_point(), operator=(), and set_best_grid_point().

PointPosition core::scoring::nmr::NMRGridSearch::center_

private

Referenced by get_grid_search_center(), operator=(), reset_to_start(), set_grid_search_center(), switch_to_next_grid_point(), and valid_next_grid_point().

bool core::scoring::nmr::NMRGridSearch::center_is_set_

private

Referenced by operator=(), set_grid_search_center(), and valid_next_grid_point().

PointPosition core::scoring::nmr::NMRGridSearch::current_

private

Referenced by operator=(), reset_to_start(), and switch_to_next_grid_point().

Real core::scoring::nmr::NMRGridSearch::delta_

private

Referenced by operator=(), switch_to_next_grid_point(), and valid_next_grid_point().

Real core::scoring::nmr::NMRGridSearch::distance_center_to_atom1_

private

Referenced by get_distance_center_to_atom1(), operator=(), set_distance_center_to_atom1(), and set_grid_search_center().

id::AtomID core::scoring::nmr::NMRGridSearch::grid_atom1_

private

Referenced by get_grid_atom1(), operator=(), set_grid_atom1(), and set_grid_search_center().

id::AtomID core::scoring::nmr::NMRGridSearch::grid_atom2_

private

Referenced by get_grid_atom2(), operator=(), set_grid_atom2(), and set_grid_search_center().

Real core::scoring::nmr::NMRGridSearch::grid_max_radius_

private

Referenced by get_grid_max_radius(), operator=(), set_grid_max_radius(), switch_to_next_grid_point(), and valid_next_grid_point().

Real core::scoring::nmr::NMRGridSearch::grid_min_radius_

private

Referenced by get_grid_min_radius(), operator=(), set_grid_min_radius(), and valid_next_grid_point().

Real core::scoring::nmr::NMRGridSearch::stepsize_

private

Referenced by get_stepsize(), operator=(), set_stepsize(), and switch_to_next_grid_point().

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

src/core/scoring/nmr/NMRGridSearch.hh
src/core/scoring/nmr/NMRGridSearch.cc

Private Attributes
id::AtomID	grid_atom1_

id::AtomID	grid_atom2_

Real	distance_center_to_atom1_

PointPosition	center_

PointPosition	best_grid_point_

PointPosition	current_

Real	stepsize_

Real	delta_

Real	grid_min_radius_

Real	grid_max_radius_

bool	center_is_set_

bool	at_start_position_

Public Member Functions

Private Member Functions

Private Attributes

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation