Namespaces
	hashing

Classes
class	BoundingBox
	3d axis aligned bounding box class More...

Functions
Real	projection_area (utility::vector1< Real > const &xs, utility::vector1< Real > const &ys, utility::vector1< Real > const &elements_rad, Real const probe_radius)

Real	residual_squared_of_points_to_plane (utility::vector1< xyzVector< Real > > const &point_coords, xyzVector< Real > const &vector_normal_to_plane)
	Return the R-squared value, indicating how well one or more points lie in a given plane, if those points were shifted such that their centroid were at the origin. More...

xyzVector< numeric::Real >	make_plane_from_three_points (xyzVector< Real > const &p1, xyzVector< Real > const &p2, xyzVector< Real > const &p3)

bool	are_coplanar (utility::vector1< xyzVector< Real > > const &ring_point_coords)

xyzVector< Real >	vector_normal_to_ring_plane_of_best_fit (utility::vector1< xyzVector< Real > > const &ring_point_coords, bool co_planar_check=true)
	Return the vector normal to the plane of best fit of a ring. More...

Variables
xyzVector< Real > const	ZERO_VECTOR = xyzVector< Real >( 0.0 )
	A zero-length vector to represent a non-plane or a point at the origin. More...

Function Documentation

◆ are_coplanar()

bool numeric::geometry::are_coplanar ( utility::vector1< xyzVector< Real > > const & ring_point_coords )

References ObjexxFCL::abs(), numeric::xyzVector< T >::dot(), create_a3b_hbs::i, and make_plane_from_three_points().

Referenced by vector_normal_to_ring_plane_of_best_fit().

◆ make_plane_from_three_points()

xyzVector< numeric::Real > numeric::geometry::make_plane_from_three_points	(	xyzVector< Real > const &	p1,
		xyzVector< Real > const &	p2,
		xyzVector< Real > const &	p3
	)

References numeric::xyzVector< T >::cross(), numeric::xyzVector< T >::normalize(), and p2.

Referenced by are_coplanar(), and vector_normal_to_ring_plane_of_best_fit().

◆ projection_area()

Real numeric::geometry::projection_area	(	utility::vector1< Real > const &	xs,
		utility::vector1< Real > const &	ys,
		utility::vector1< Real > const &	elements_rad,
		Real const	probe_radius
	)

References numeric::MathVector< T >::begin(), numeric::MathVector< T >::end(), numeric::MathMatrix< T >::get_number_rows(), numeric::MathMatrix< T >::get_row(), HEAVY_ATOM_EFFECTIVE_RADIUS, create_a3b_hbs::i, bur_nodon_tyr::probe_radius, kmeans_adaptive_kernel_density_bb_dependent_rotlib::xs, and kmeans_adaptive_kernel_density_bb_dependent_rotlib::ys.

◆ residual_squared_of_points_to_plane()

Real numeric::geometry::residual_squared_of_points_to_plane	(	utility::vector1< xyzVector< Real > > const &	point_coords,
		xyzVector< Real > const &	vector_normal_to_plane
	)

Return the R-squared value, indicating how well one or more points lie in a given plane, if those points were shifted such that their centroid were at the origin.

This function takes a list of coordinates of points and measures and sums the residual values of each relative to the plane, which is provided by its normal vector as a parameter to the function.

Parameters

<point_coords>	A list of Cartesian coordinates for one or more points.
<vector_normal_to_plane>	The vector describing the plane, which is assumed to pass through the origin.

Returns: The sum of the squares of the R values of each point relative to the plane. If A) the given points all lie in the same plane and B) that plane is oriented parallel to the given plane, R-squared will be zero.

References numeric::center_of_mass(), numeric::xyzVector< T >::dot(), create_a3b_hbs::i, docking::R, and ZERO_VECTOR.

◆ vector_normal_to_ring_plane_of_best_fit()

xyzVector< Real > numeric::geometry::vector_normal_to_ring_plane_of_best_fit	(	utility::vector1< xyzVector< Real > > const &	ring_point_coords,
		bool	co_planar_check
	)

Return the vector normal to the plane of best fit of a ring.

This function takes a list of coordinates of the points of a ring of any size, calculates the plane of best fit, and returns the vector normal to that plane.

Parameters

<ring_point_coords> A list of Cartesian coordinates for the points of a monocyclic ring system in sequence.

Returns: The normal vector to the plane of best fit or (0.0, 0.0, 0.0) if the list of coordinates given contains less than three points.

References are_coplanar(), utility::arg_min(), numeric::center_of_mass(), basic::options::OptionKeys::in::file::centroid, create_a3b_hbs::i, kmeans_adaptive_kernel_density_bb_dependent_rotlib::m, make_plane_from_three_points(), kmeans_adaptive_kernel_density_bb_dependent_rotlib::n, numeric::linear_algebra::svdcmp(), kmeans_adaptive_kernel_density_bb_dependent_rotlib::v, w, numeric::xyzVector< T >::x(), numeric::xyzVector< T >::y(), numeric::xyzVector< T >::z(), and ZERO_VECTOR.

Variable Documentation

◆ ZERO_VECTOR

xyzVector< Real > const numeric::geometry::ZERO_VECTOR = xyzVector< Real >( 0.0 )

A zero-length vector to represent a non-plane or a point at the origin.

Referenced by residual_squared_of_points_to_plane(), and vector_normal_to_ring_plane_of_best_fit().

Namespaces

Classes

Functions

Variables