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Commit 269ded9a authored by Christian Faber's avatar Christian Faber
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equation

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...@@ -101,6 +101,7 @@ def rmsd_from_rot_tran( ...@@ -101,6 +101,7 @@ def rmsd_from_rot_tran(
) -> float: ) -> float:
"""Calculate an RMSD like value for a given set of vectors x and y with a given rotation matrix and translation vector """Calculate an RMSD like value for a given set of vectors x and y with a given rotation matrix and translation vector
Mathematical formula: Mathematical formula:
.. math:: \mathrm{RMSD} = \frac{1}{M} \sum_{k=1..M} |\mathfrak{U}\mathbf{x} + \mathbf{r} - \mathbf{y}|^2 .. math:: \mathrm{RMSD} = \frac{1}{M} \sum_{k=1..M} |\mathfrak{U}\mathbf{x} + \mathbf{r} - \mathbf{y}|^2
**Important Note:** The translation vector differs from Kabsch algorithm, there you translate befor rotating. In Coutsias paper it is the otherway round. **Important Note:** The translation vector differs from Kabsch algorithm, there you translate befor rotating. In Coutsias paper it is the otherway round.
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