diffpy.utils.parsers package

Various utilities related to data parsing and manipulation.

diffpy.utils.parsers.loaddata module

class diffpy.utils.parsers.loaddata.TextDataLoader(minrows=None, usecols=None, skiprows=None)[source]

Bases: object

Smart loading of a text data with possibly multiple datasets.

minrows = 10
readfp(fp, append=False)[source]
skiprows = None
usecols = None

True if s is convertible to float.

diffpy.utils.parsers.loaddata.loadData(filename, minrows=10, **kwargs)[source]

Find and load data from a text file.

The data reading starts at the first matrix block of at least minrows rows and constant number of columns. This seems to work for most of the datafiles including those generated by PDFGetX2.

filename – name of the file we want to load data from. minrows – minimum number of rows in the first data block.

All rows must have the same number of floating point values.
usecols – zero-based index of columns to be loaded, by default use
all detected columns. The reading skips data blocks that do not have the usecols-specified columns.
unpack – return data as a sequence of columns that allows tuple
unpacking such as x, y = loadData(FILENAME, unpack=True). Note transposing the loaded array as loadData(FILENAME).T has the same effect.

kwargs – keyword arguments that are passed to numpy.loadtxt

Return a numpy array of the data. See also numpy.loadtxt for more details.

diffpy.utils.parsers.resample module

Various utilities related to data parsing and manipulation.

diffpy.utils.parsers.resample.resample(r, s, dr)[source]

Resample a PDF on a new grid.

This uses the Whittaker-Shannon interpolation formula to put s1 on a new grid if dr is less than the sampling interval of r1, or linear interpolation if dr is greater than the sampling interval of r1.

r – The r-grid used for s1 s – The signal to be resampled dr – The new sampling interval

Returns resampled (r, s)

diffpy.utils.parsers.resample.wsinterp(x, xp, fp, left=None, right=None)[source]

One-dimensional Whittaker-Shannon interpolation.

This uses the Whittaker-Shannon interpolation formula to interpolate the value of fp (array), which is defined over xp (array), at x (array or float).

Returns the interpolated array with dimensions of x.