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bug in openfold rigid_utils, no impact, but just FYI... #12

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phbradley opened this issue Nov 23, 2024 · 0 comments
Open

bug in openfold rigid_utils, no impact, but just FYI... #12

phbradley opened this issue Nov 23, 2024 · 0 comments

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@phbradley
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Hi there,

I was just playing around with this method Rigid.make_transform_from_reference for some random stuff and discovered that it didn't work correctly, and it turns out there is a typo at this line:

https://github.com/jasonkyuyim/multiflow/blob/main/openfold/utils/rigid_utils.py#L1434

and the line after it.

        c2_rots = sin_c2.new_zeros((*sin_c2.shape, 3, 3))
        c2_rots[..., 0, 0] = cos_c2
        c2_rots[..., 0, 2] = sin_c2
        c2_rots[..., 1, 1] = 1
        c1_rots[..., 2, 0] = -1 * sin_c2
        c1_rots[..., 2, 2] = cos_c2

should be

        c2_rots = sin_c2.new_zeros((*sin_c2.shape, 3, 3))
        c2_rots[..., 0, 0] = cos_c2
        c2_rots[..., 0, 2] = sin_c2
        c2_rots[..., 1, 1] = 1
        c2_rots[..., 2, 0] = -1 * sin_c2
        c2_rots[..., 2, 2] = cos_c2

Looks like this has been fixed in openfold. I don't think this affects anything in multiflow, but since it tripped me up I thought I'd let you know.

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