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Fix quaternion default initialisation #300

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Commits on Mar 20, 2024

  1. Change default initialization for Quaternions to 0 + 0i + 0j + 0k

    The current initialization is neither the identity quaternion
    1 + 0i + 0j + 0k (Q(w = 1, x = 0, y = 0, z = 0)) nor represents a pure rotation
    as it is not normalized. Therefore revert changes made earlier
    returning to Q(0,0,0,0).
    
    Note: Initialisation to Q(0,0,0,0) is beneficial for performance reasons
    to Q(1,0,0,0).
    
    Signed-off-by: Christoph Niethammer <[email protected]>
    cniethammer committed Mar 20, 2024
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  2. Align names of parameters in Molecule constructors with Quaternion pa…

    …rameters
    
    Signed-off-by: Christoph Niethammer <[email protected]>
    cniethammer committed Mar 20, 2024
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  3. Fix initialization of molecule orientation in internal generator code

    Signed-off-by: Christoph Niethammer <[email protected]>
    cniethammer committed Mar 20, 2024
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  4. Add cubic_gird_generator example to test configuration list

    Signed-off-by: Christoph Niethammer <[email protected]>
    cniethammer committed Mar 20, 2024
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Commits on Apr 16, 2024

  1. Change Molecule constructor to require passing all parameters

    Remove the default parameters for the Molecule constructor to prevent
    unintentional incorrect initialization of molecules. Fix all related
    places in the code with the appropriate initialization values.
    
    Signed-off-by: Christoph Niethammer <[email protected]>
    cniethammer committed Apr 16, 2024
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