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core::scoring::nmr::NMRGridSearch Class Reference

#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...
 
NMRGridSearchoperator= (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...
 

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_
 

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
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)
void core::scoring::nmr::NMRGridSearch::reset_to_start ( )
private
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
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
PointPosition core::scoring::nmr::NMRGridSearch::best_grid_point_
private
PointPosition core::scoring::nmr::NMRGridSearch::center_
private
bool core::scoring::nmr::NMRGridSearch::center_is_set_
private
PointPosition core::scoring::nmr::NMRGridSearch::current_
private
Real core::scoring::nmr::NMRGridSearch::delta_
private
Real core::scoring::nmr::NMRGridSearch::distance_center_to_atom1_
private
id::AtomID core::scoring::nmr::NMRGridSearch::grid_atom1_
private
id::AtomID core::scoring::nmr::NMRGridSearch::grid_atom2_
private
Real core::scoring::nmr::NMRGridSearch::grid_max_radius_
private
Real core::scoring::nmr::NMRGridSearch::grid_min_radius_
private
Real core::scoring::nmr::NMRGridSearch::stepsize_
private

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