def exercise_basic(): std_labels = xray_scattering.standard_labels_list() assert len(std_labels) == 217 assert std_labels[:5] == ["H", "D", "T", "Hiso", "He"] assert std_labels[-1] == "Pu6+" for l in std_labels: assert xray_scattering.get_standard_label(label=l, exact=True, optional=False) == l assert xray_scattering.get_standard_label(label="na+") == "Na1+" assert xray_scattering.get_standard_label(label="na+") == "Na1+" assert xray_scattering.get_standard_label(label="o-") == "O1-" assert xray_scattering.get_standard_label(label="SI4+A") == "Si4+" assert xray_scattering.get_standard_label(label="SI1+") == "Si" assert xray_scattering.get_standard_label( label="SI1+", exact=True, optional=True) is None try: xray_scattering.get_standard_label(label="SI1+", exact=True, optional=False) except ValueError as e: assert str(e) == 'Unknown scattering type label: "SI1+"' else: raise Exception_expected # from cctbx.eltbx import tiny_pse for sl in std_labels: e, c = xray_scattering.get_element_and_charge_symbols( scattering_type=sl) assert e == "T" or tiny_pse.table(e, True).symbol() == e if (c != ""): assert len(c) == 2 assert "123456789".find(c[0]) >= 0 assert c[1] in ["+", "-"]
def ensure_common_symbols(): lbl_it = [] for e in xray_scattering.it1992_iterator(): lbl_it.append(e.label()) lbl_it.sort() lbl_wk = [] for e in xray_scattering.wk1995_iterator(): lbl_wk.append(e.label()) lbl_wk.sort() assert lbl_wk == lbl_it lbl_ng = [] for i_entry in xrange(xray_scattering.n_gaussian_table_size()): lbl_ng.append(xray_scattering.n_gaussian_table_entry(i_entry, 6).label()) lbl_ng.sort() assert lbl_ng == lbl_it # for label in xray_scattering.standard_labels_list(): it = xray_scattering.it1992(label, True).fetch() wk = xray_scattering.wk1995(label, True).fetch() ng = xray_scattering.n_gaussian_table_entry(label, 0, 0).gaussian() assert approx_equal(wk.at_stol(0)/it.at_stol(0), 1, 5.e-3)
def exercise_basic(): std_labels = xray_scattering.standard_labels_list() assert len(std_labels) == 217 assert std_labels[:5] == ["H", "D", "T", "Hiso", "He"] assert std_labels[-1] == "Pu6+" for l in std_labels: assert xray_scattering.get_standard_label( label=l, exact=True, optional=False) == l assert xray_scattering.get_standard_label(label="na+") == "Na1+" assert xray_scattering.get_standard_label(label="na+") == "Na1+" assert xray_scattering.get_standard_label(label="o-") == "O1-" assert xray_scattering.get_standard_label(label="SI4+A") == "Si4+" assert xray_scattering.get_standard_label(label="SI1+") == "Si" assert xray_scattering.get_standard_label(label="SI1+", exact=True, optional=True) is None try: xray_scattering.get_standard_label(label="SI1+", exact=True, optional=False) except ValueError, e: assert str(e) == 'Unknown scattering type label: "SI1+"'
def ensure_common_symbols(): lbl_it = [] for e in xray_scattering.it1992_iterator(): lbl_it.append(e.label()) lbl_it.sort() lbl_wk = [] for e in xray_scattering.wk1995_iterator(): lbl_wk.append(e.label()) lbl_wk.sort() assert lbl_wk == lbl_it lbl_ng = [] for i_entry in range(xray_scattering.n_gaussian_table_size()): lbl_ng.append( xray_scattering.n_gaussian_table_entry(i_entry, 6).label()) lbl_ng.sort() assert lbl_ng == lbl_it # for label in xray_scattering.standard_labels_list(): it = xray_scattering.it1992(label, True).fetch() wk = xray_scattering.wk1995(label, True).fetch() ng = xray_scattering.n_gaussian_table_entry(label, 0, 0).gaussian() assert approx_equal(wk.at_stol(0) / it.at_stol(0), 1, 5.e-3)
def exercise_basic(): std_labels = xray_scattering.standard_labels_list() assert len(std_labels) == 217 assert std_labels[:5] == ["H", "D", "T", "Hiso", "He"] assert std_labels[-1] == "Pu6+" for l in std_labels: assert xray_scattering.get_standard_label(label=l, exact=True, optional=False) == l assert xray_scattering.get_standard_label(label="na+") == "Na1+" assert xray_scattering.get_standard_label(label="na+") == "Na1+" assert xray_scattering.get_standard_label(label="o-") == "O1-" assert xray_scattering.get_standard_label(label="SI4+A") == "Si4+" assert xray_scattering.get_standard_label(label="SI1+") == "Si" assert xray_scattering.get_standard_label( label="SI1+", exact=True, optional=True) is None try: xray_scattering.get_standard_label(label="SI1+", exact=True, optional=False) except ValueError, e: assert str(e) == 'Unknown scattering type label: "SI1+"'