• Sandipan Mohanty's avatar
    Bug-fix: incorrect RMSD values for dynamic lhs · 9443330b
    Sandipan Mohanty authored
    When both comparison structures in RMSD come from the simulation,
    the RMSD value returned was incorrect, as it was still calculated
    on the assumption of fixedness of the first structure. Properties
    of the first structure such as radius of gyration, used in the
    RMSD calculation were calculated and stored at initialisation were
    used throughout, even when the first structure was not a fixed
    one from a PDB file.
    9443330b
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