ectoolkits.utils.utils module

this script put misc function here.

ectoolkits.utils.utils.create_path(path, bk=False)

create ‘path’ directory. If ‘path’ already exists, then check ‘bk’:

if ‘bk’ is True, backup original directory and create new directory naming ‘path’; if ‘bk’ is False, do nothing.

Parameters:

• path ('str' or 'os.path') – The direcotry you are making.

• bk (bool, optional) – If . Defaults to False.

ectoolkits.utils.utils.file_content(file, num)

ectoolkits.utils.utils.get_cum_mean(array)

ectoolkits.utils.utils.get_rdf(pos, r, nbin, frames, elements)

ectoolkits.utils.utils.get_rdf_list(pos, r, nbin, frames, elements)

pos: a list of atoms object r: the radial length nbin: the bin number in the radial range frames: how much pos number will you consider elements: the atom pair

ectoolkits.utils.utils.insert_water(atoms, z1, z2, water_num, model='random', space_x=0.3, space_y=0.3, space_z=0.3)

ectoolkits.utils.utils.mic_1d(array: ndarray[Any, dtype[float64]], cell: float)

always refer to the first element of the array

ectoolkits.utils.utils.random() → x in the interval [0, 1).

ectoolkits.utils.utils.set_pbc(pos, cell)

set pbc for a list of Atoms object