Superposition functions

Functions
template<typename AtomIterator1, typename AtomIterator2> double	BTK::get_rmsd (AtomIterator1 a1_first, AtomIterator1 a1_last, AtomIterator2 a2_first, AtomIterator2 a2_last)
	Calculate the rmsd of the least-squares superposition of two atom sets.
template<typename AtomIterator1, typename AtomIterator2> void	BTK::leastsquares_superposition (AtomIterator1 fixed_first, AtomIterator1 fixed_last, AtomIterator2 superimpose_first, AtomIterator2 superimpose_last, BTKMatrix &R, BTKVector &T, double &rmsd)
	Calculate the transformation resulting in the least-squares superposition of two atom sets.
template<typename AtomIterator1, typename AtomIterator2, typename AtomIterator3> void	BTK::leastsquares_superposition (AtomIterator1 fixed_first, AtomIterator1 fixed_last, AtomIterator2 superimpose_first, AtomIterator2 superimpose_last, AtomIterator3 transform_first, AtomIterator3 transform_last, double &rmsd)
	Apply the least-squares superposition of two atomsets to a third atomset.

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Function Documentation

template<typename AtomIterator1, typename AtomIterator2> double BTK::get_rmsd (  AtomIterator1  a1_first, AtomIterator1  a1_last, AtomIterator2  a2_first, AtomIterator2  a2_last )

Calculate the rmsd of the least-squares superposition of two atom sets. Returns: rmsd of the least squares superposition of two atomsets

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template<typename AtomIterator1, typename AtomIterator2, typename AtomIterator3> void BTK::leastsquares_superposition (  AtomIterator1  fixed_first, AtomIterator1  fixed_last, AtomIterator2  superimpose_first, AtomIterator2  superimpose_last, AtomIterator3  transform_first, AtomIterator3  transform_last, double &  rmsd )

Apply the least-squares superposition of two atomsets to a third atomset. Apply the least squares transformation of atomset 'superimpose' onto atomset 'fixed' to atomset 'transform', returns the expected rmsd between superimpose and fixed.

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template<typename AtomIterator1, typename AtomIterator2> void BTK::leastsquares_superposition (  AtomIterator1  fixed_first, AtomIterator1  fixed_last, AtomIterator2  superimpose_first, AtomIterator2  superimpose_last, BTKMatrix &  R, BTKVector &  T, double &  rmsd )

Calculate the transformation resulting in the least-squares superposition of two atom sets. Calculates the least-squares superposition of two sets of atoms by the method described in: Kabsch, Acta Cryst. (1978). A34, 827-828 The transformation of the second atom set to the superimposed position can be recreated from the rotation matrix and the translation vector by Parameters: R  superposition rotation matrix T  superposition translation vector rmsd  rmsd of least squares superposition

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