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changing "C 1 2 1 4" in 3emn.pdb to "P1 1" doesn't work. #59

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hkwang opened this issue Aug 13, 2024 · 0 comments
Open

changing "C 1 2 1 4" in 3emn.pdb to "P1 1" doesn't work. #59

hkwang opened this issue Aug 13, 2024 · 0 comments

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@hkwang
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hkwang commented Aug 13, 2024

  • matchmaps version: 0.6.4
  • Python version: ??
  • Operating System: linux (Rocky 8)

We spoke about this in person.

  • The idea was to change the spacegroup to P1 so that the contours are sensible.
  • The problem is that changing "C 1 2 1 4" in 3emn.pdb to "P1 1" doesn't work.
  • The patch is to change the pymol text to "P1".
  • The fix, as Dennis suggests, is to add a flag that outputs PDB files with the spacegroup changed. In particular, it might be unreasonable to expect users to be comfortable with editing pymol files directly.

also related to this issue, map_double works now!

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