Module for handling relaxation dispersion data within the relax data
store.
The dispersion data model is based on the following concepts, in
order of importance:
The data structures used in this module consist of many different
index types which follow the data ordering above. These are
abbreviated as:
float
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average_intensity(spin=None,
exp_type=None,
frq=None,
offset=None,
point=None,
time=None,
sim_index=None,
error=False)
Return the average peak intensity for the spectrometer frequency,
dispersion point, and relaxation time. |
source code
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List of dict()
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int
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int
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int
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count_spins(spins=None)
Count the number of selected spins in the spin cluster. |
source code
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cpmg_frq(spectrum_id=None,
cpmg_frq=None)
Set the CPMG frequency associated with a given spectrum. |
source code
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str, float
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list of str
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find_intensity_keys(exp_type=None,
frq=None,
offset=None,
point=None,
time=None,
raise_error=True)
Return the key corresponding to the spectrometer frequency,
dispersion point, and relaxation time. |
source code
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str
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str
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str
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bool
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bool
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has_disp_data(spins=None,
spin_ids=None,
exp_type=None,
frq=None,
offset=None,
point=None)
Determine if dispersion data exists for the given data combination. |
source code
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bool
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bool
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bool
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bool
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bool
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bool
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bool
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bool
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list of str
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str, (int)
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loop_exp(return_indices=False)
Generator method for looping over all experiment types. |
source code
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str, float, (int, int)
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str, float, float, (int, int, int)
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str, float, float, float, (int, int, int, int)
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str, float, float, float, (int, int, int, int)
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str, float, float, (int, int, int)
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str, float, float, float, (int, int, int, int)
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float, (int)
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loop_frq(return_indices=False)
Generator method for looping over all spectrometer frequencies. |
source code
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float, float, (int, int)
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loop_frq_offset(exp_type=None,
return_indices=False)
Generator method for looping over the spectrometer frequencies and
dispersion points. |
source code
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float, float, (int, int)
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loop_frq_point(exp_type=None,
return_indices=False)
Generator method for looping over the spectrometer frequencies and
dispersion points. |
source code
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str
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float, float, float
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loop_frq_point_time(exp_type=None,
return_indices=False)
Generator method for looping over the spectrometer frequencies,
dispersion points, and relaxation times. |
source code
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float, (int)
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loop_offset(exp_type=None,
frq=None,
return_indices=False)
Generator method for looping over the spin-lock offset values. |
source code
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float, float, (int, int)
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loop_offset_point(exp_type=None,
frq=None,
skip_ref=True,
return_indices=False)
Generator method for looping over the offsets and dispersion points. |
source code
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float, (int)
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loop_point(exp_type=None,
frq=None,
offset=None,
time=None,
skip_ref=True,
return_indices=False)
Generator method for looping over the dispersion points. |
source code
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str
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loop_spectrum_ids(exp_type=None,
frq=None,
offset=None,
point=None,
time=None)
Generator method for selectively looping over the spectrum IDs. |
source code
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float
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loop_time(exp_type=None,
frq=None,
offset=None,
point=None,
return_indices=False)
Generator method for looping over the relaxation times. |
source code
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int
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pack_back_calc_r2eff(spin=None,
spin_id=None,
si=None,
back_calc=None,
proton_mmq_flag=False)
Store the back calculated R2eff data for the given spin. |
source code
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plot_disp_curves(dir=None,
num_points=1000,
extend=500.0,
force=False)
Custom 2D Grace plotting function for the dispersion curves. |
source code
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plot_exp_curves(file=None,
dir=None,
force=None,
norm=None)
Custom 2D Grace plotting function for the exponential curves. |
source code
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r2eff_read(id=None,
file=None,
dir=None,
disp_frq=None,
offset=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)
Read R2eff/R1rho values directly from a file whereby each row
corresponds to a different spin. |
source code
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r2eff_read_spin(id=None,
spin_id=None,
file=None,
dir=None,
disp_point_col=None,
offset_col=None,
data_col=None,
error_col=None,
sep=None)
Read R2eff/R1rho values from file whereby each row is a different
dispersion point. |
source code
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randomise_R1(spin=None,
ri_id=None,
N=None)
Randomise the R1 data for the given spin for use in the Monte Carlo
simulations. |
source code
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relax_time(time=0.0,
spectrum_id=None)
Set the relaxation time period associated with a given spectrum. |
source code
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rank-2 list of numpy rank-1 float64 arrays
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numpy rank-1 float64 array
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int
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int
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int
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int
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str
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rank-3 list of floats, rank-4 list of floats, rank-5 list of floats
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return_offset_data(spins=None,
spin_ids=None,
field_count=None,
fields=None)
Return numpy arrays of the chemical shifts, offsets and tilt angles. |
source code
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str
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numpy rank-2 float array
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return_r1_data(spins=None,
spin_ids=None,
field_count=None,
sim_index=None)
Return the R1 data structures for off-resonance R1rho experiments. |
source code
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lists of numpy float arrays, lists of numpy float arrays, lists of
numpy float arrays, numpy rank-2 int array
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return_r2eff_arrays(spins=None,
spin_ids=None,
fields=None,
field_count=None,
sim_index=None)
Return numpy arrays of the R2eff/R1rho values and errors. |
source code
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numpy rank-2 float64 array
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rank-2 list of numpy rank-1 float64 arrays
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numpy rank-1 float64 array
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float
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float
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set_exp_type(spectrum_id=None,
exp_type=None)
Select the relaxation dispersion experiment type performed. |
source code
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bool
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list of SpinContainer instances
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