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numpydoc build (#82)
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Diff for: src/diffpy/srmise/peakextraction.py

+61-28
Original file line numberDiff line numberDiff line change
@@ -171,24 +171,27 @@ def defaultvars(self, *args):
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"""Set unset(=None) extraction variables to default values.
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Certain variables may be partially set for convenience, and are transformed
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appropriately. See 'Default values' below.
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appropriately. See 'Default values assigned' below.
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Parameters
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Any number of strings corresponding to extraction variables. These
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variables are reset to their default values even if another value
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already exists.
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Default values:
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cres -> 4 times the average spacing between elements in x
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effective_dy -> The data dy if all elements > 0, otherwise 5% of max(y)-min(y).
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If effective_dy is a positive scalar, then an array of that
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value of appropriate length.
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pf -> [GaussianOverR(maxwidth=x[-1]-x[0])]
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baseline -> Flat baseline located at y=0.
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error_method -> AIC (Aikake Information Criterion)
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initial_peaks -> No initial peaks
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rng -> [x[0], x[-1]]. Partially set ranges like [None, 100.] replace None with
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the appropriate limit in the data.
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----------
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*args : str
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The variable argument list where each string corresponds to an extraction
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variable name.
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Default values assigned:
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- `cres` : 4 times the average spacing between elements in `x`.
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- `effective_dy` : If all elements in `y` are positive, it's set to the data `dy`;
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otherwise, it's 5% of the range (`max(y)` - `min(y)`). If `effective_dy`
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is a positive scalar, an array of that value with a length matching `y` is used.
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- `pf` : A list containing a single Gaussian overlap function with the maximum width
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spanning the entire `x` range (`x[-1] - x[0]`).
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- `baseline` : A flat baseline at `y=0`, indicating no background signal.
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- `error_method` : Uses the AIC (Akaike Information Criterion) for evaluating model fits.
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- `initial_peaks` : Assumes no initial peak guesses, implying peaks will be detected from scratch.
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- `rng` : The default range is set to span the entire `x` dataset, i.e., `[x[0], x[-1]]`.
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If a range is partially defined, e.g., `[None, 100.]`, the `None` value is replaced
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with the respective boundary of the `x` data.
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Note that the default values of very important parameters like the uncertainty
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and clustering resolution are crude guesses at best.
@@ -264,7 +267,13 @@ def plot(self, **kwds):
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Uses initial peaks instead if no peaks have been extracted.
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Takes same keywords as ModelCluster.plottable()"""
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Takes same keywords as ModelCluster.plottable()
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Parameters
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----------
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**kwds :args
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The keyword arguments to pass to matplotlib.
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"""
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plt.clf()
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if self.extracted is not None:
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plt.plot(*self.extracted.plottable(kwds))
@@ -292,9 +301,14 @@ def plot(self, **kwds):
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def read(self, filename):
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"""load PeakExtraction object from file
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filename -- file from which to read
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Parameters
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----------
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filename : str
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The file from which to read
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returns self
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Returns
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-------
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self
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"""
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try:
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self.readstr(open(filename, "rb").read())
@@ -312,7 +326,10 @@ def readstr(self, datastring):
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"""Initialize members from string.
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Parameters
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datastring: The raw data to read"""
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----------
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datastring : array-like
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The raw data to read
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"""
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from diffpy.srmise.basefunction import BaseFunction
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self.clear()
@@ -525,15 +542,23 @@ def write(self, filename):
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"""Write string representation of PeakExtraction instance to file.
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Parameters
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filename: the name of the file to write"""
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----------
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filename : str
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The name of the file to write
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"""
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bytes = self.writestr()
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f = open(filename, "w")
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f.write(bytes)
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f.close()
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return
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def writestr(self):
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"""Return string representation of PeakExtraction object."""
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"""Return string representation of PeakExtraction object.
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Returns
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-------
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The str representation of PeakExtraction object
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"""
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import time
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from getpass import getuser
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@@ -702,11 +727,16 @@ def estimate_peak(self, x, add=True):
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Peaks already extracted, if any, are taken into account. If none exist,
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use those specified by initial_peaks instead.
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Parameters:
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x: Coordinate of the point of interest
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add: (True) Automatically add peak to extracted peaks or initial_peaks.
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Return a Peak object, or None if estimation fails.
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Parameters
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----------
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x : array-like
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The oordinate of the point of interest
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add : bool
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Automatically add peak to extracted peaks or initial_peaks. Default is True.
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Returns
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-------
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The Peak object, or None if estimation fails.
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"""
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# Make sure all required extraction variables have some value
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self.defaultvars()
@@ -758,7 +788,10 @@ def add_peaks(self, peaks):
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"""Add peaks to extracted peaks, or initial_peaks if no extracted peaks exist.
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Parameters
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peaks: A Peaks instance"""
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----------
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peaks: Peaks object
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The peaks instance
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"""
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if self.extracted is not None:
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self.extracted.replacepeaks(peaks)
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else:

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