Python identifiers.checkCAS函数代码示例

def test_Tm_ON_data():
    tot = Tm_ON_data.sum()
    assert_allclose(tot, 4059989.425)

    assert Tm_ON_data.shape == (11549, 1)
    assert Tm_ON_data.index.is_unique
    assert all([checkCAS(i) for i in Tm_ON_data.index])

def test_ATcT_g():
    assert ATcT_g.index.is_unique
    assert ATcT_g.shape == (595, 5)
    assert all([checkCAS(i) for i in ATcT_g.index])
    tots_calc = [ATcT_g[i].abs().sum() for i in ['Hf_0K', 'Hf_298K', 'uncertainty']]
    tots = [300788330, 300592764, 829204]
    assert_allclose(tots_calc, tots)

def test_Hfus_CRC_data():
    Hfus_total = CRCHfus_data['Hfus'].sum()
    assert_allclose(Hfus_total, 29131241)
    assert CRCHfus_data.index.is_unique
    assert CRCHfus_data.shape == (1112, 3)

    assert all([checkCAS(i) for i in list(CRCHfus_data.index)])

def test_CRC_const_inorg_l():
    assert CRC_inorg_l_const_data.index.is_unique
    assert all([checkCAS(i) for i in CRC_inorg_l_const_data.index])

    tot_calc = CRC_inorg_l_const_data['Vm'].sum()
    tot = 0.01106122489849834
    assert_allclose(tot_calc, tot)

def test_Perry_l_data():
    assert Perry_l_data.index.is_unique
    assert all([checkCAS(i) for i in Perry_l_data.index])

    tots_calc = [Perry_l_data[i].sum() for i in ['C1', 'C2', 'C3', 'C4', 'Tmin', 'Tmax']]
    tots = [376364.41000000003, 89.676429999999996, 189873.32999999999, 96.68741, 71151.899999999994, 189873.32999999999]
    assert_allclose(tots_calc, tots)

def test_CRC_inorg_l_data2():
    tots_calc = [CRC_inorg_l_data[i].abs().sum() for i in ['rho', 'k', 'Tm', 'Tmax']]
    tots = [882131, 181.916, 193785.09499999997, 233338.04999999996]
    assert_allclose(tots_calc, tots)

    assert CRC_inorg_l_data.index.is_unique
    assert all([checkCAS(i) for i in CRC_inorg_l_data.index])

def test_ATcT_l():
    assert ATcT_l.index.is_unique
    assert ATcT_l.shape == (34,5)
    assert all([checkCAS(i) for i in ATcT_l.index])
    tots_calc = [ATcT_l[i].abs().sum() for i in ['Hf_0K', 'Hf_298K', 'uncertainty']]
    tots = [2179500.0, 6819443, 19290]
    assert_allclose(tots_calc, tots)

def test_Yaws_Tb_data():
    tot = Yaws_data.sum()
    assert_allclose(tot, 6631287.51)

    assert Yaws_data.index.is_unique
    assert Yaws_data.shape == (13461, 1)
    assert all([checkCAS(i) for i in Yaws_data.index])

def test_Magomedovk_thermal_cond():
    assert all([checkCAS(i) for i in Magomedovk_thermal_cond.index])
    assert Magomedovk_thermal_cond.index.is_unique
    assert Magomedovk_thermal_cond.shape == (39, 3)
    tot_calc = Magomedovk_thermal_cond['Ai'].abs().sum()
    tot = 0.10688
    assert_allclose(tot_calc, tot)

def test_CRC_aqueous_thermodynamics():
    assert all([checkCAS(i) for i in CRC_aqueous_thermodynamics.index])
    
    # Check CASs match up
    assert all([CAS_from_any(i) == i for i in CRC_aqueous_thermodynamics.index])
    
    # Check search by formula matches up
    for formula, CAS in zip(CRC_aqueous_thermodynamics['Formula'], CRC_aqueous_thermodynamics.index):
        assert pubchem_db.search_CAS(CAS_from_any(formula)).CASs == CAS
        
    # Check the MWs match up
    for CAS, MW_specified in zip(CRC_aqueous_thermodynamics.index, CRC_aqueous_thermodynamics['MW']):
        c = pubchem_db.search_CAS(CAS)
        assert_allclose(c.MW, MW_specified, atol=0.05)
        
    # Checking names is an option too but of 173, only 162 are unique
    # and many of the others have names that seem ambiguous for ions which can
    # have more than one charge
    
    assert CRC_aqueous_thermodynamics.index.is_unique
    assert CRC_aqueous_thermodynamics.shape == (173, 7)
    
    Hf_tot = CRC_aqueous_thermodynamics['Hf(aq)'].abs().sum()
    assert_allclose(Hf_tot, 70592500.0)

    Gf_tot = CRC_aqueous_thermodynamics['Gf(aq)'].abs().sum()
    assert_allclose(Gf_tot, 80924000.0)
    
    S_tot = CRC_aqueous_thermodynamics['S(aq)'].abs().sum()
    assert_allclose(S_tot, 17389.9)
    
    Cp_tot = CRC_aqueous_thermodynamics['Cp(aq)'].abs().sum()
    assert_allclose(Cp_tot, 2111.5)

def test_AntoineExtended():
    sums_calc = [AntoineExtended[i].abs().sum() for i in ['A', 'B', 'C', 'Tc', 'to', 'n', 'E', 'F', 'Tmin', 'Tmax']]
    sums = [873.55827000000011, 107160.285, 4699.9650000000001, 47592.470000000001, 7647, 241.56537999999998, 22816.815000000002, 1646509.79, 33570.550000000003, 46510.849999999999]
    assert_allclose(sums_calc, sums)

    assert AntoineExtended.index.is_unique
    assert AntoineExtended.shape == (97, 11)
    assert all([checkCAS(i) for i in AntoineExtended.index])

def test_AntoinePoling():
    sums_calc =  [AntoinePoling[i].abs().sum() for i in ['A', 'B', 'C', 'Tmin', 'Tmax']]
    sums = [2959.75131, 398207.29786, 18732.24601, 86349.09, 120340.66]
    assert_allclose(sums_calc, sums)

    assert AntoinePoling.index.is_unique
    assert AntoinePoling.shape == (325, 6)
    assert all([checkCAS(i) for i in AntoinePoling.index])

def test_WagnerMcGarry():
    sums_calc = [WagnerMcGarry[i].abs().sum() for i in ['A', 'B', 'C', 'D', 'Pc', 'Tc', 'Tmin']]
    sums = [1889.3027499999998, 509.57053652899992, 1098.2766456999998, 1258.0866876, 1005210819, 129293.19100000001, 68482]
    assert_allclose(sums_calc, sums)

    assert WagnerMcGarry.index.is_unique
    assert WagnerMcGarry.shape == (245, 8)
    assert all([checkCAS(i) for i in WagnerMcGarry.index])

def test_VDI_PPDS_7_data():
    assert all([checkCAS(i) for i in VDI_PPDS_7.index])
    tots_calc = [VDI_PPDS_7[i].abs().sum() for i in [u'A', u'B', u'C', u'D', u'E']]
    tots = [507.14607000000001, 1680.7624099999998, 165461.14259999999, 46770.887000000002, 0.057384780000000003]
    assert_allclose(tots_calc, tots)
    
    assert VDI_PPDS_7.index.is_unique
    assert VDI_PPDS_7.shape == (271, 7)

def test_VN2_data():
    assert all([checkCAS(i) for i in VN3_data.index])
    tots_calc = [VN2_data[i].abs().sum() for i in ['A', 'B', 'Tmin', 'Tmax']]
    tots = [674.10069999999996, 83331.98599999999, 39580, 47897]
    assert_allclose(tots_calc, tots)

    assert VN2_data.index.is_unique
    assert VN2_data.shape == (135, 6)