def ensure_correct_element_symbol(): from cctbx.eltbx import tiny_pse for e in xray_scattering.it1992_iterator(): l = e.label() e, c = xray_scattering.get_element_and_charge_symbols( scattering_type=l, exact=False) assert tiny_pse.table(l).symbol() == e assert tiny_pse.table(l.lower()).symbol() == e assert tiny_pse.table(l.upper()).symbol() == e
def exercise_it1992(): e = xray_scattering.it1992("c1") assert e.table() == "IT1992" assert e.label() == "C" g = e.fetch() assert g.n_terms() == 4 assert g.n_parameters() == 9 assert approx_equal(g.array_of_a(), (2.31000, 1.02000, 1.58860, 0.865000)) assert approx_equal(g.array_of_b(), (20.8439, 10.2075, 0.568700, 51.6512)) assert approx_equal(g.c(), 0.215600) assert approx_equal(g.at_stol_sq(0), 5.99919997156) assert approx_equal(g.at_stol_sq(1. / 9), 2.26575563201) assert approx_equal(g.at_stol(1. / 9), 4.93537567523) assert approx_equal(g.at_d_star_sq(1. / 9), 4.04815863088) e = xray_scattering.it1992("yb2+", True) assert e.label() == "Yb2+" g = e.fetch() assert approx_equal(g.array_of_a()[0], 28.1209) assert approx_equal(g.array_of_b()[3], 20.3900) assert approx_equal(g.c(), 3.70983) e = xray_scattering.it1992(" yB3+") assert e.label() == "Yb3+" g = e.fetch() assert approx_equal(g.array_of_a()[0], 27.8917) n = 0 for e in xray_scattering.it1992_iterator(): n += 1 if (n == 213): assert e.label() == "Cf" else: assert e.label() != "Cf" d = xray_scattering.it1992(e.label(), True) assert d.label() == e.label() assert n == 213 i = xray_scattering.it1992_iterator() j = iter(i) assert i is j
def exercise_it1992(): e = xray_scattering.it1992("c1") assert e.table() == "IT1992" assert e.label() == "C" g = e.fetch() assert g.n_terms() == 4 assert g.n_parameters() == 9 assert approx_equal(g.array_of_a(), (2.31000, 1.02000, 1.58860, 0.865000)) assert approx_equal(g.array_of_b(), (20.8439, 10.2075, 0.568700, 51.6512)) assert approx_equal(g.c(), 0.215600) assert approx_equal(g.at_stol_sq(0), 5.99919997156) assert approx_equal(g.at_stol_sq(1./9), 2.26575563201) assert approx_equal(g.at_stol(1./9), 4.93537567523) assert approx_equal(g.at_d_star_sq(1./9), 4.04815863088) e = xray_scattering.it1992("yb2+", True) assert e.label() == "Yb2+" g = e.fetch() assert approx_equal(g.array_of_a()[0], 28.1209) assert approx_equal(g.array_of_b()[3], 20.3900) assert approx_equal(g.c(), 3.70983) e = xray_scattering.it1992(" yB3+") assert e.label() == "Yb3+" g = e.fetch() assert approx_equal(g.array_of_a()[0], 27.8917) n = 0 for e in xray_scattering.it1992_iterator(): n += 1 if (n == 213): assert e.label() == "Cf" else: assert e.label() != "Cf" d = xray_scattering.it1992(e.label(), True) assert d.label() == e.label() assert n == 213 i = xray_scattering.it1992_iterator() j = iter(i) assert i is j
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 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)