morsefit.inputread module

Defines the subroutines for reading the input files

morsefit.inputread.read_configuration(file_name, cut_off)

Read the configuration from a file

Parameters:

• file_name – The file name for the configuration file, which should be a string that can be used in the open() function.
• cut_off – The cut-off for the pairwise interactions.

morsefit.inputread.read_morse_inp(inp_file)

Reads the input file for the guesses of Morse potential

It parses the input file and returns a list of the Morse potentials to be fitted. The input file has got one line for each Morse potential to be fitted and skips the blank and lines started with the hash sign. For each Morse potential, the element symbols of the two atoms needs to be given along with the initial guesses for the \(D_e\), \(a\), and \(r_0\) parameters.

The returned list contains pairs of the sorted pair of the element symbols and the initial guess values for the three parameters.