BTK::ALGORITHMS Namespace Reference

Classes
struct	is_any
	Indiscriminate predicate. More...
struct	is_selected
	Selection predicate. More...
struct	is_not_selected
	Inverse selection predicate. More...
struct	is_named
	Name predicate. More...
struct	type_is
	Type predicate. More...
struct	chain_id_is
	Chain ID predicate. More...
struct	number_is
	Number predicate. More...
Namespaces
namespace	internal
Functions
template<typename AtomIterator1, typename AtomIterator2>
double	leastsquares_superposition (AtomIterator1 fixed_first, AtomIterator1 fixed_last, AtomIterator2 superimpose_first, AtomIterator2 superimpose_last, BTK::MATH::BTKMatrix &U, BTK::MATH::BTKVector &T)
	Calculate the transformation resulting in the least-squares superposition of two atom sets.
template<typename AtomIterator1, typename AtomIterator2, typename AtomIterator3>
double	leastsquares_superposition (AtomIterator1 fixed_first, AtomIterator1 fixed_last, AtomIterator2 superimpose_first, AtomIterator2 superimpose_last, AtomIterator3 transform_first, AtomIterator3 transform_last)
	Applies the least-squares superposition of two atom sets to a third atom set.
template<typename AtomIterator1, typename AtomIterator2>
double	get_rmsd (AtomIterator1 a1_first, AtomIterator1 a1_last, AtomIterator2 a2_first, AtomIterator2 a2_last)
	Calculate the superimposed RMSD of two atom sets.
template<typename AtomIterator1, typename AtomIterator2>
double	get_trivial_rmsd (AtomIterator1 a1_first, AtomIterator1 a1_last, AtomIterator2 a2_first, AtomIterator2 a2_last)
	calculate the trivial (non-superimposed) RMSD between two atom sets.
template<typename AtomIterator>
void	translate (AtomIterator begin, AtomIterator end, BTK::MATH::BTKVector const &T)
	Translate atoms along vector T.
template<typename AtomIterator>
void	center (AtomIterator begin, AtomIterator end)
	Center a structure.
template<typename AtomIterator1, typename AtomIterator2>
void	align_centers (AtomIterator1 fixed_begin, AtomIterator1 fixed_end, AtomIterator2 mobile_begin, AtomIterator2 mobile_end)
	Align the geometric centers of two molecules.
template<typename AtomIterator>
void	rotate (AtomIterator begin, AtomIterator end, double phi, double theta, double psi, BTK::MATH::BTKVector const &fixed_point)
	Rotate atoms about a fixed point.
template<typename AtomIterator>
void	rotate (AtomIterator begin, AtomIterator end, double phi, double theta, double psi)
	Rotate atoms about their geometric center.
template<typename AtomIterator>
void	rotate (AtomIterator begin, AtomIterator end, BTK::MATH::BTKVector const &axis, double theta, BTK::MATH::BTKVector const &fixed_point)
	Rotate atoms around an axis or vector, with respect to a point.
template<typename AtomIterator>
void	rotate (AtomIterator begin, AtomIterator end, BTK::MATH::BTKVector const &axis, double theta)
	Rotate atoms around an axis or vector, with respect to their geometric center.
template<typename AtomIterator>
void	rotate (AtomIterator begin, AtomIterator end, BTK::MATH::BTKMatrix const &R)
	Rotate atoms using a rotation matrix.
template<typename AtomIterator>
void	transform (AtomIterator begin, AtomIterator end, BTK::MATH::BTKMatrix const &R, BTK::MATH::BTKVector const &T)
	Combined translate/rotate.
Molecular geometric properties
Methods for computing geometric properties of atomic structures. These are iterator-based methods for computing geometric properties of atomic structures, such as principal axes and geometric centers. They will work with any iterator that is a model of the AtomIterator concept.
template<typename AtomIterator>
BTK::MATH::BTKVector	geometric_center (AtomIterator begin, AtomIterator end)
	Compute the geometric center of a range of atoms.
Selection methods.
template<typename Iterator>
void	select (Iterator begin, Iterator end, bool select_value=true)
	Select/deselect all objects in a range.
template<typename Iterator, typename UnaryPredicate>
void	select_if (Iterator begin, Iterator end, UnaryPredicate test, bool select_value=true)
	Select/deselect objects in a range that satisfy a predicate.

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Function Documentation

BTK::MATH::BTKVector BTK::ALGORITHMS::geometric_center	(	AtomIterator	begin,
		AtomIterator	end
	)

Compute the geometric center of a range of atoms.

Calculates the geometric center of atoms in the range [first,last).

Examples:

gyration_radius.cpp.

void BTK::ALGORITHMS::select	(	Iterator	begin,
		Iterator	end,
		bool	select_value = true
	)

Select/deselect all objects in a range.

Changes the select flag for every object in the range [begin,end) to the specified value (the objects must expose the select(bool) method).

Parameters:

select_value

The value to assign to the select flag of every atom in the starting range.

void BTK::ALGORITHMS::select_if	(	Iterator	begin,
		Iterator	end,
		UnaryPredicate	test,
		bool	select_value = true
	)

Select/deselect objects in a range that satisfy a predicate.

Changes the select flag for every object in the range [begin,end) that satisfies the given predicate (the objects must expose the select(bool) method).

Parameters:

	test	An object or function satisfying the UnaryPredicate concept.
	select_value	The value to assign to the select flag of every object that satisfies the supplied predicate.

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