shuffle_output_csv_file_data_adv

esta.general.shuffle_output_csv_file_data_adv

get_shuffle_and_filter_data(input_csv_file, ext_dat_file)

shuffle and filtering the data (specifically the rows) of output.csv file obtained from gaussian log file; the output.csv file contains data such as energies, homo, lumo etc.

The suffling of the data should be done according to another (external) file i.e. the first column of the xx..sort..csv file (the first column is the integer index for all the files which are to be considered for data plotting).

.. note:: This method is used for gaussian log files; logfiles→ output.csv file→ shuffle/filter → output_.csv file and then you have two files: output_.csv and output_'.csv file (one for cation, and another for anion system)

Parameters:

• input_csv_file –

  name of the output*csv file whose data is to be shuffled

• ext_dat_file –

  dat file containing column of integers; these are the indices for xyz files and output.csv file should have these indices in the xyz file names

Returns:

• output ( str ) –

  output file with data reshuffled from that of input_file