mail[bug #24131] BMRB export fails with 'SpinContainer' object has no attribute 's2'.


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Posted by Martin Ballaschk on December 01, 2015 - 10:06:
Follow-up Comment #7, bug #24131 (project relax):

To add on my earlier comment: 

When encountering a spin without data, I get the above error message about
missing interatomic interaction. 

If I define interactions with:
  interatom.define(spin_id1='@N', spin_id2='@H', direct_bond=True)

the routine gets blocked on encountering the spin with data:
  RelaxError: The magnetic dipole-dipole interaction already exists between
the spins '#1ogt-hkca_mol2:7@N' and '#1ogt-hkca_mol2:7@H'.

So either way it doesn't work and I'm stuck …

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