Module for the manipulation of the interatomic data structures in the
relax data store.
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copy(pipe_from=None,
pipe_to=None,
spin_id1=None,
spin_id2=None,
verbose=True)
Copy the interatomic data from one data pipe to another. |
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data.interatomic.InteratomContainer instance
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create_interatom(spin_id1=None,
spin_id2=None,
spin1=None,
spin2=None,
pipe=None,
verbose=False)
Create and return the interatomic data container for the two spins. |
source code
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define_dipole_pair(spin_id1=None,
spin_id2=None,
spin1=None,
spin2=None,
pipe=None,
direct_bond=False,
spin_selection=False,
verbose=True)
Set up the magnetic dipole-dipole interaction. |
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bool
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hash_update(interatom=None,
pipe=None)
Recreate the spin hashes for the interatomic data container. |
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interatomic_loop(selection1=None,
selection2=None,
pipe=None,
skip_desel=True)
Generator function for looping over all the interatomic data
containers. |
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read_dist(file=None,
dir=None,
unit=' meter ' ,
spin_id1_col=None,
spin_id2_col=None,
data_col=None,
sep=None)
Set up the magnetic dipole-dipole interaction. |
source code
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data.interatomic.InteratomContainer instance or None
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return_interatom(spin_hash1=None,
spin_hash2=None,
pipe=None)
Return the list of interatomic data containers for the two spins. |
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list of data.interatomic.InteratomContainer instances
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set_dist(spin_id1=None,
spin_id2=None,
ave_dist=None,
unit=' meter ' )
Set up the magnetic dipole-dipole interaction. |
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unit_vectors(ave=True)
Extract the bond vectors from the loaded structures and store them in
the spin container. |
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