Class SVDSuperimposer
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SVDSuperimposer finds the best rotation and translation to put two
point sets on top of each other (minimizing the RMSD). This is eg. useful
to superimpose crystal structures.
SVD stands for Singular Value Decomposition, which is used to
calculate the superposition.
Reference:
Matrix computations, 2nd ed. Golub, G. & Van Loan, CF., The Johns
Hopkins University Press, Baltimore, 1989
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_rms(self,
coords1,
coords2)
Return rms deviations between coords1 and coords2. |
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get_init_rms(self)
Root mean square deviation of untransformed coordinates. |
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get_rms(self)
Root mean square deviation of superimposed coordinates. |
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get_rotran(self)
Right multiplying rotation matrix and translation. |
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get_transformed(self)
Get the transformed coordinate set. |
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set(self,
reference_coords,
coords)
Set the coordinates to be superimposed. |
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Set the coordinates to be superimposed. coords will be put on top of
reference_coords.
o reference_coords: an NxDIM array o coords: an NxDIM array
DIM is the dimension of the points, N is the number of points to be
superimposed.
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