rmsd.hpp File Reference

Functions for molecular superposition and RMSD calculations. More...

#include <cmath>
#include <functional>
#include <algorithm>
#include <btk/core/math/btk_vector.hpp>
#include <btk/core/math/btk_matrix.hpp>
#include <btk/core/math/linear_algebra.hpp>

Go to the source code of this file.

Namespaces
namespace	BTK
namespace	BTK::ALGORITHMS
namespace	BTK::ALGORITHMS::internal
Functions
void	fast_solve_3D_eigenvectors (BTK::MATH::BTKMatrix &M, double const evalues[3], BTK::MATH::BTKVector evecs[3])
void	fast_solve_3D_eigenvalues (BTK::MATH::BTKMatrix const &M, double e_vals[3])
double	determinant (BTK::MATH::BTKMatrix const &M)
template<typename AtomIterator1, typename AtomIterator2>
void	setup_rmsd (AtomIterator1 first1, AtomIterator1 last1, AtomIterator2 first2, AtomIterator2 last2, BTK::MATH::BTKVector &T1, BTK::MATH::BTKVector &T2, BTK::MATH::BTKMatrix &R, BTK::MATH::BTKMatrix &RtR, double &Eo, unsigned &N, double &omega, double e_vals[3])
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.

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Detailed Description

Functions for molecular superposition and RMSD calculations.

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