<commit_before>import sys
import math
import os
from iotbx import mtz
from cctbx.eltbx import sasaki

def guess_the_atom(hklin, nsites, mw):
    '''Guess the atom which gives rise to the observed anomalous differences
    in intensities (i.e. I(+) and I(-)).'''

    mtz_obj = mtz.object(hklin)
    mi = mtz_obj.extract_miller_indices()

    wavelengths = { }

    atoms = ['Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Se', 'Br', 'S', 'P']

    tables = [sasaki.table(atom) for atom in atoms]

    for crystal in mtz_obj.crystals():
        if crystal.name() == 'HKL_base':
            continue
        assert(len(crystal.datasets()) == 1)<commit_msg>Improve comment<commit_after>import sys
import math
import os
from iotbx import mtz
from cctbx.eltbx import sasaki

def guess_the_atom(hklin, nsites, mw):
    '''Guess the atom which gives rise to the observed anomalous differences
    in intensities (i.e. I(+) and I(-)) though CCTBX code internally computes
    F(+) etc.'''

    mtz_obj = mtz.object(hklin)
    mi = mtz_obj.extract_miller_indices()

    wavelengths = { }

    atoms = ['Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Se', 'Br', 'S', 'P']

    tables = [sasaki.table(atom) for atom in atoms]

    for crystal in mtz_obj.crystals():
        if crystal.name() == 'HKL_base':
            continue
        assert(len(crystal.datasets()) == 1)
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{'dir': 'git-commits-cleaned', 'id': '5751943', 'n_tokens_mistral': 516, 'n_tokens_neox': 460, 'n_words': 143}