write_xyz

esta.grrmBag.write_xyz

get_all_xyz_in_a_file(pos, label, energy=None, prefix_ofile=None, comment=None, reverse=None)

get all xyz files in a single file ...

Parameters:

• pos (rank 2 array ) –

  arry of atomic positions, shape(natoms, 3)

• label (list of strings ) –

  list of string containing atomic symbols

• energy (array, default: None ) –

  array of energies of all atomic strs

• prefix_ofile ((optional) string , default: None ) –

  string for prefixing the name of the output file

• comment ((optional) logical , default: None ) –

  logical (True/False) for adding commnet in commnet line of the xyz file

• reverse ((optional) logical, default: None ) –

  logical for printing the path in reverse order

Returns:

• outfile ( str ) –

  write data in a single xyz file specified by name outfile here outfile = prefix+""+'all'+'.xyz'

get_all_xyz_file(pos, label, prefix_ofile=None, comment=None)

get all xyz file given atomic positions and atomic labels:

return: outfile: write data in xyz file specified by name prefix_ofile