Module for the manipulation of pseudo-contact shift data.
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centre(pos=None,
atom_id=None,
pipe=None,
verbosity=1,
ave_pos=False,
force=False)
Specify the atom in the loaded structure corresponding to the
paramagnetic centre. |
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check_pipe_setup(pipe=None,
pcs_id=None,
sequence=False,
N=False,
tensors=False,
pcs=False,
paramag_centre=False)
Check that the current data pipe has been setup sufficiently. |
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copy(pipe_from=None,
pipe_to=None,
align_id=None)
Copy the PCS data from one data pipe to another. |
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corr_plot(format=None,
file=None,
dir=None,
force=False)
Generate a correlation plot of the measured vs. |
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delete(align_id=None)
Delete the PCS data corresponding to the alignment ID. |
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display(align_id=None,
bc=False)
Display the PCS data corresponding to the alignment ID. |
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bool
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opt_uses_pcs(align_id)
Determine if the PCS data for the given alignment ID is needed for
optimisation. |
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read(align_id=None,
file=None,
dir=None,
file_data=None,
spin_id_col=None,
mol_name_col=None,
res_num_col=None,
res_name_col=None,
spin_num_col=None,
spin_name_col=None,
data_col=None,
error_col=None,
sep=None,
spin_id=None)
Read the PCS data from file. |
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tuple of (numpy rank-2 float64 array, numpy rank-2 float64 array,
numpy rank-2 float64 array, list of float, list of float, numpy
rank-1 int32 array)
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structural_noise(align_id=None,
rmsd=0.2,
sim_num=1000,
file=None,
dir=None,
force=False)
Determine the PCS error due to structural noise via simulation. |
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weight(align_id=None,
spin_id=None,
weight=1.0)
Set optimisation weights on the PCS data. |
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write(align_id=None,
file=None,
dir=None,
bc=False,
force=False)
Display the PCS data corresponding to the alignment ID. |
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