Object to store data prior to the fitting of a function and hold the data relating to the fit afterwards
Delete the FittedData and clean up
Calculate the fit given the specified input data. Returns True if fit went ok, False otherwise
Reset all attributes, i.e. including input data, to blank or null values
Reset the ouput fit attributes to blank or null values
Make a new T2 list based on a T1 list and a T1rho list
Nmr.T1List, Nmr.T1rhoList, float
Nmr.T2List
Tries to fit a function (type of which is specified by method) to X and Y values. Noise level can be added to estimate the error rate for the overall fit. A separate error is given for the fit parameters, i.e. for rate constants.
ccpnmr.analysis.dataFitting object (non CCPN API), Float
ccpnmr.analysis.dataFitting object (non CCPN API)
Legacy code copy only. Function now in PeakBasic.
Nmr.Peak, List of Nmr.Peaks, List of Floats
Nmr.Peak
Get or make a new SampleConditionSet for an NMR experiment
Nmr.Experiment
Nmr.SampleConditionSet
Integer
List of Tuple(String, Int, Tuple(String, Tuple(Ints)) )
Get the Sample conditions that relate to an NmrExpSeries
Nmr.NmrExpSeries
Dict of SampleCondition Type : List of Nmr.SampleConditions
Legacy code copy only. Function now in PeakBasic.
Nmr.Peak, Nmr.Peak, List of Floats (tolerances for each Nmr.PeakDim)
Float
Legacy code copy only. Function now in PeakBasic.
Nmr.Peak, List of Floats (tolerances for each Nmr.PeakDim)
List or (Float, Float)
Get the intensities (of specified type) of the input peaks and list them with their corresponding sampled condition values. E.g. List peak intensities with the sampled T1/T2 time. Often used to generate graphs. Note the input experiment must have a sampled data dim.
List of Nmr.Peaks, Nmr.Experiment, String (Nmr.PeakIntensity.intensityType)
Tuple of (List of Floats (Nmr.PeakIntensity.value), List of Floats (Nmr.ExpSeriesCondition.value))
List of Nmr.Peaks, Nmr.NmrExpSeries, String (Nmr.PeakIntensity.intensityType), String
Tuple of (List of Floats (Nmr.PeakIntensity.value), List of Floats (Nmr.ExpSeriesCondition.value))
Determine if a residue is in a residue range
Boolean
Nmr.DataList
Makes an NMR rates list of a specified type (T1, T2 etc) with input values. If an experiment is passed in, rather than a series, the experiment has a sampled dimension
String (‘T1’,’T2’,’H/D exchange’ or ‘H/D protection’), Nmr.NmrExpSeries or Nmr.Experiment, String (Nmr.Measurement.coherenceType/protectionType) List of List of Nmr.Peaks (rate series), List of Floats (Nmr.AbstractMeasurement.values), List of Floats (Nmr.AbstractMeasurement.errors)
Nmr.AbstractMeasurementList (depends on rateType)
Nmr.PeakList, Nmr.PeakList, Nmr.PeakList, List of Floats, List of Floats
List of (Nmr.Peak, Nmr.Peak)
Matches the peaks of the experiment (with a sampled dimension) to a reference peak list according to the input tolerances. Generates a list of peaks that are grouped together by having overlapping positions. Useful precursor for determining rates form the peak intensities of groups. Optional arguments to specify whether new peaks can be picked, whether at non-maximal contours and whether to assign matched peaks - all relative to the reference peak list. A progress bar popup can be passed in. Peaks will not be searched for below the noiseThreshold, but may be picked at the ref position.
Nmr.PeakList, Nmr.Experiment, List of Floats (tolerances), Boolean, Boolean, Boolean, Boolean
List of List of Nmr.Peaks
Matches the peaks of the experiments in an NMR experiment series to a reference peak list according to the input tolerances. Generates a list of peaks that are grouped together by having overlapping positions. Useful precursor for determining rates from the peak intensities of groups. Optional arguments to specify whether new peaks can be picked, whether at non-maximal contours and whether to assign matched peaks - all relative to the reference peak list. A progress bar popup can be passed in.
Nmr.PeakList, Nmr.NmrExpSeries, List of Floats (tolerances), Boolean, Boolean, Boolean
List of List of Nmr.Peaks
List of (Nmr.Peak, Nmr.Peak)