pydseamslib.cyoda.updateRMSDatom

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pydseamslib.cyoda.updateRMSDatom#

pydseamslib.cyoda.updateRMSDatom(rings: List[List[int]], cageUnit: cage::Cage, rmsd: float, rmsdPerAtom: List[float], noOfCommonAtoms: List[int], atomTypes: List[cage::iceType]) → int#

Calulate the RMSD for each ring, using RMSD values (rmsd) obtained from the shape-matching of each cage

Parameters:

  • rings (Vector of vectors containing the primitive rings. This should contain rings of only size 6)

  • cageUnit (A vector of cage::Cage containing a units of HCs or DDCs)

  • rmsd (Root mean square distance)

  • rmsdPerAtom (Root mean square distance per atom)

  • noOfCommonAtoms (The number of common atoms)

  • atomTypes (A vector which contains a type for each atom, depending on it's type as classified by the prism identification scheme)

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