epsproc.util module

ePSproc utility functions

Collection of small functions for sorting etc.

14/10/19 Added string replacement function (generic) 11/08/19 Added matEleSelector

epsproc.util.BLMdimList(sType='stacked')[source]

Return standard list of dimensions for calculated BLM.

Parameters:sType (string, optional, default = 'stacked') – Selected ‘stacked’ or ‘unstacked’ dimensions. Set ‘sDict’ to return a dictionary of unstacked <> stacked dims mappings for use with xr.stack({dim mapping}).
Returns:list
Return type:set of dimension labels.
epsproc.util.dataGroupSel(data, dInd)[source]
epsproc.util.dataTypesList()[source]

Return a dict of allowed dataTypes, corresponding to epsproc processed data.

Each dataType lists ‘source’, ‘desc’ and ‘recordType’ fields.

  • ‘source’ fields correspond to ePS functions which get or generate the data.
  • ‘desc’ brief description of the dataType.
  • ‘recordType’ gives the required segment in ePS files (and associated parser). If the segment is not present in the source file, then the dataType will not be available.

TODO: best choice of data structure here? Currently nested dictionary.

epsproc.util.jobSummary(jobInfo=None, molInfo=None)[source]

Print some jobInfo stuff & plot molecular structure. (Currently very basic.)

Parameters:
epsproc.util.matEdimList(sType='stacked')[source]

Return standard list of dimensions for matrix elements.

Parameters:sType (string, optional, default = 'stacked') – Selected ‘stacked’ or ‘unstacked’ dimensions. Set ‘sDict’ to return a dictionary of unstacked <> stacked dims mappings for use with xr.stack({dim mapping}).
Returns:list
Return type:set of dimension labels.
epsproc.util.matEleSelector(da, thres=None, inds=None, dims=None, sq=False, drop=True)[source]

Select & threshold raw matrix elements in an Xarray

Parameters:
  • da (Xarray) – Set of matrix elements to sub-select
  • thres (float, optional, default None) – Threshold value for abs(matElement), keep only elements > thres. This is element-wise.
  • inds (dict, optional, default None) – Dicitonary of additional selection criteria, in name:value format. These correspond to parameter dimensions in the Xarray structure. E.g. inds = {‘Type’:’L’,’Cont’:’A2’}
  • dims (str or list of strs, dimensions to look for max & threshold, default None) – Set for dimension-wise thresholding. If set, this is used instead of element-wise thresholding. List of dimensions, which will be checked vs. threshold for max value, according to abs(dim.max) > threshold This allows for consistent selection of continuous parameters over a dimension, by a threshold.
  • sq (bool, optional, default False) – Squeeze output singleton dimensions.
  • drop (bool, optional, default True) – Passed to da.where() for thresholding, drop coord labels for values below threshold.
Returns:

Xarray structure of selected matrix elements. Note that Nans are dropped if possible.
Return type:

daOut

Example

>>> daOut = matEleSelector(da, inds = {'Type':'L','Cont':'A2'})
epsproc.util.stringRepMap(string, replacements, ignore_case=False)[source]

Given a string and a replacement map, it returns the replaced string. :param str string: string to execute replacements on :param dict replacements: replacement dictionary {value to find: value to replace} :param bool ignore_case: whether the match should be case insensitive :rtype: str

CODE from: https://gist.github.com/bgusach/a967e0587d6e01e889fd1d776c5f3729 https://stackoverflow.com/questions/6116978/how-to-replace-multiple-substrings-of-a-string … more or less verbatim.

Thanks to bgusach for the Gist.