pytherm.activity.db.pitzer.parametersIO module¶
- class pytherm.activity.db.pitzer.parametersIO.ParametersPitzer(parameters_name)[source]¶
Bases:
dictMethods
clear()copy()fromkeys(iterable[, value])Create a new dictionary with keys from iterable and values set to value.
get(key[, default])Return the value for key if key is in the dictionary, else default.
items()keys()pop(key[, default])If the key is not found, return the default if given; otherwise, raise a KeyError.
popitem(/)Remove and return a (key, value) pair as a 2-tuple.
setdefault(key[, default])Insert key with a value of default if key is not in the dictionary.
update([E, ]**F)If E is present and has a .keys() method, then does: for k in E: D[k] = E[k] If E is present and lacks a .keys() method, then does: for k, v in E: D[k] = v In either case, this is followed by: for k in F: D[k] = F[k]
values()is_exist
set_aa
set_ca
set_caa
set_cc
set_cca
set_na
set_nc
set_nca
set_nn
set_nnn
- class pytherm.activity.db.pitzer.parametersIO.ParametersPitzerNew[source]¶
Bases:
dict- Attributes:
- poly_form
Methods
clear()copy()fromkeys(iterable[, value])Create a new dictionary with keys from iterable and values set to value.
get(key[, default])Return the value for key if key is in the dictionary, else default.
items()keys()pop(key[, default])If the key is not found, return the default if given; otherwise, raise a KeyError.
popitem(/)Remove and return a (key, value) pair as a 2-tuple.
setdefault(key[, default])Insert key with a value of default if key is not in the dictionary.
update([E, ]**F)If E is present and has a .keys() method, then does: for k in E: D[k] = E[k] If E is present and lacks a .keys() method, then does: for k, v in E: D[k] = v In either case, this is followed by: for k in F: D[k] = F[k]
values()is_exist
load_from_dat
set_poly
update_params
- k = {'B0': 2, 'B1': 2, 'B2': 2, 'C0': 2, 'LAMDA': 2, 'PSI': 3, 'THETA': 2, 'ZETA': 3}¶
- poly_form = None¶
- raw_parameters = {'B0': {'Ba_+2': {'Br_-1': array([ 0.31455 , 0. , 0. , -0.00033825]), 'Cl_-1': array([5.268e-01, 0.000e+00, 0.000e+00, 0.000e+00, 0.000e+00, 4.750e+04]), 'OH_-1': array([0.17175])}, 'CaB(OH)4_+1': {'Cl_-1': array([0.12])}, 'Ca_+2': {'Br_-1': array([ 0.3816 , 0. , 0. , -0.00052275]), 'Cl_-1': array([ 3.159e-01, 0.000e+00, 0.000e+00, -3.270e-04, 1.400e-07]), 'HCO3_-1': array([0.4]), 'HSO4_-1': array([0.2145]), 'OH_-1': array([-0.1747]), 'SO4_-2': array([0.])}, 'Fe_+2': {'Cl_-1': array([0.335925]), 'HSO4_-1': array([0.4273]), 'SO4_-2': array([0.2568])}, 'H_+1': {'Br_-1': array([ 0.196 , 0. , 0. , -0.0002049]), 'Cl_-1': array([ 0.1775 , 0. , 0. , -0.0003081]), 'HSO4_-1': array([0.2065]), 'SO4_-2': array([0.0298])}, 'K_+1': {'B(OH)4_-1': array([0.035]), 'B3O3(OH)4_-1': array([-0.13]), 'B4O5(OH)4_-2': array([-0.022]), 'Br_-1': array([0.0569 , 0. , 0. , 0.000739]), 'CO3_-2': array([0.1488 , 0. , 0. , 0.001788]), 'Cl_-1': array([ 4.8080e-02, -7.5848e+02, -4.7062e+00, 1.0072e-02, -3.7599e-06]), 'HCO3_-1': array([0.0296 , 0. , 0. , 0.000996]), 'HSO4_-1': array([-0.0003]), 'OH_-1': array([0.1298]), 'SO4_-2': array([0.0317 , 0. , 0. , 0.000928])}, 'Li_+1': {'Br_-1': array([ 0.1748 , 0. , 0. , -0.0001819]), 'Cl_-1': array([ 0.1494 , 0. , 0. , -0.0001685]), 'OH_-1': array([0.015]), 'SO4_-2': array([0.136275 , 0. , 0. , 0.0005055])}, 'MgB(OH)4+': {'Cl_-1': array([0.16])}, 'MgOH_+1': {'Cl_-1': array([-0.1])}, 'Mg_+2': {'Br_-1': array([ 4.327e-01, 0.000e+00, 0.000e+00, -5.625e-05]), 'Cl_-1': array([ 3.51e-01, 0.00e+00, 0.00e+00, -9.32e-04, 5.94e-07]), 'HCO3_-1': array([0.329]), 'HSO4_-1': array([0.4746]), 'SO4_-2': array([ 2.135e-01, -9.510e+02, 0.000e+00, -2.340e-02, 2.280e-05])}, 'Mn_+2': {'Cl_-1': array([0.327225]), 'SO4_-2': array([0.2065])}, 'Na_+1': {'B(OH)4_-1': array([-0.0427]), 'B3O3(OH)4_-1': array([-0.056]), 'B4O5(OH)4_-2': array([-0.11]), 'Br_-1': array([0.0973 , 0. , 0. , 0.0007692]), 'CO3_-2': array([0.0399 , 0. , 0. , 0.00179]), 'Cl_-1': array([ 7.5340e-02, 9.5984e+03, 3.5480e+01, -5.8731e-02, 1.7980e-05, -5.0000e+05]), 'HCO3_-1': array([-0.018]), 'HSO4_-1': array([0.0454]), 'OH_-1': array([0.0864, 0. , 0. , 0.0007]), 'SO4_-2': array([ 2.730e-02, 0.000e+00, -5.800e+00, 9.890e-03, 0.000e+00, -1.563e+05])}, 'Sr_+2': {'Br_-1': array([ 3.31125e-01, 0.00000e+00, 0.00000e+00, -3.27750e-04]), 'Cl_-1': array([0.2858 , 0. , 0. , 0.000717]), 'HCO3_-1': array([0.12]), 'SO4_-2': array([ 0.2 , 0. , 0. , -0.0029])}}, 'B1': {'Ba_+2': {'Br_-1': array([1.56975, 0. , 0. , 0.00678]), 'Cl_-1': array([0.687 , 0. , 0. , 0.01417]), 'OH_-1': array([1.2])}, 'Ca_+2': {'Br_-1': array([1.613 , 0. , 0. , 0.0060375]), 'Cl_-1': array([ 1.614e+00, 0.000e+00, 0.000e+00, 7.630e-03, -8.190e-07]), 'HCO3_-1': array([2.977]), 'HSO4_-1': array([2.53]), 'OH_-1': array([-0.2303]), 'SO4_-2': array([3.546 , 0. , 0. , 0.00577])}, 'Fe_+2': {'Cl_-1': array([1.53225]), 'HSO4_-1': array([3.48]), 'SO4_-2': array([3.063])}, 'H_+1': {'Br_-1': array([0.3564 , 0. , 0. , 0.0004467]), 'Cl_-1': array([2.945e-01, 0.000e+00, 0.000e+00, 1.419e-04]), 'HSO4_-1': array([0.5556])}, 'K_+1': {'B(OH)4_-1': array([0.14]), 'Br_-1': array([0.2212 , 0. , 0. , 0.00174]), 'CO3_-2': array([1.43 , 0. , 0. , 0.002051]), 'Cl_-1': array([ 2.168e-01, 0.000e+00, -6.895e+00, 2.262e-02, -9.293e-06, -1.000e+05]), 'HCO3_-1': array([0.25 , 0. , 0. , 0.001104]), 'HSO4_-1': array([0.1735]), 'OH_-1': array([0.32]), 'SO4_-2': array([ 7.560e-01, -1.514e+04, -8.030e+01, 1.091e-01])}, 'Li_+1': {'Br_-1': array([0.2547 , 0. , 0. , 0.0006636]), 'Cl_-1': array([0.3074 , 0. , 0. , 0.0005366]), 'OH_-1': array([0.14]), 'SO4_-2': array([1.2705 , 0. , 0. , 0.00141])}, 'MgOH_+1': {'Cl_-1': array([1.658])}, 'Mg_+2': {'Br_-1': array([1.753 , 0. , 0. , 0.0038625]), 'Cl_-1': array([ 1.65e+00, 0.00e+00, 0.00e+00, -1.09e-02, 2.60e-05]), 'HCO3_-1': array([0.6072]), 'HSO4_-1': array([1.729]), 'SO4_-2': array([ 3.367e+00, -5.780e+03, 0.000e+00, -1.480e-01, 1.576e-04])}, 'Mn_+2': {'Cl_-1': array([1.55025]), 'SO4_-2': array([2.9511])}, 'Na_+1': {'B(OH)4_-1': array([0.089]), 'B3O3(OH)4_-1': array([-0.91]), 'B4O5(OH)4_-2': array([-0.4]), 'Br_-1': array([0.2791 , 0. , 0. , 0.001079]), 'CO3_-2': array([1.389 , 0. , 0. , 0.00205]), 'Cl_-1': array([ 2.7690e-01, 1.3770e+04, 4.6800e+01, -6.9512e-02, 2.0000e-05, -7.4823e+05]), 'HCO3_-1': array([0.]), 'HSO4_-1': array([0.398]), 'OH_-1': array([2.53e-01, 0.00e+00, 0.00e+00, 1.34e-04]), 'SO4_-2': array([ 9.560e-01, 2.663e+03, 0.000e+00, 1.158e-02, 0.000e+00, -3.194e+05])}, 'Sr_+2': {'Br_-1': array([1.7115 , 0. , 0. , 0.0065325]), 'Cl_-1': array([1.667 , 0. , 0. , 0.0028425]), 'SO4_-2': array([3.1973, 0. , 0. , 0.027 ])}}, 'B2': {'Ca_+2': {'Cl_-1': array([-1.13 , 0. , 0. , -0.0476]), 'OH_-1': array([-5.72]), 'SO4_-2': array([-5.93e+01, 0.00e+00, 0.00e+00, -4.43e-01, -3.96e-06])}, 'Fe_+2': {'SO4_-2': array([-42.])}, 'Mg_+2': {'SO4_-2': array([-3.2450e+01, 0.0000e+00, -3.2360e+03, 2.1812e+01, -1.8859e-02])}, 'Mn_+2': {'SO4_-2': array([-40.])}, 'Na_+1': {'HCO3_-1': array([ 8.22 , 0. , 0. , -0.049])}, 'Sr_+2': {'SO4_-2': array([-54.24, 0. , 0. , -0.42])}}, 'C0': {'Ba_+2': {'Br_-1': array([-0.0159576]), 'Cl_-1': array([ -0.143, -114.5 ])}, 'Ca_+2': {'Br_-1': array([-0.00257]), 'Cl_-1': array([ 1.40e-04, -5.70e+01, -9.80e-02, -7.83e-04, 7.18e-07]), 'SO4_-2': array([0.114])}, 'Fe_+2': {'Cl_-1': array([-0.00860725]), 'SO4_-2': array([0.0209])}, 'H_+1': {'Br_-1': array([ 8.270e-03, 0.000e+00, 0.000e+00, -5.685e-05]), 'Cl_-1': array([8.000e-04, 0.000e+00, 0.000e+00, 6.213e-05]), 'SO4_-2': array([0.0438])}, 'K_+1': {'Br_-1': array([-1.800e-03, 0.000e+00, 0.000e+00, -7.004e-05]), 'CO3_-2': array([-0.0015]), 'Cl_-1': array([-7.8800e-04, 9.1270e+01, 5.8643e-01, -1.2980e-03, 4.9567e-07]), 'HCO3_-1': array([-0.008]), 'OH_-1': array([0.0041]), 'SO4_-2': array([ 8.18e-03, -6.25e+02, -3.30e+00, 4.06e-03])}, 'Li_+1': {'Br_-1': array([ 5.300e-03, 0.000e+00, 0.000e+00, -2.813e-05]), 'Cl_-1': array([ 3.59e-03, 0.00e+00, 0.00e+00, -4.52e-05]), 'SO4_-2': array([-0.00399338, 0. , 0. , -0.00023335])}, 'Mg_+2': {'Br_-1': array([0.00312]), 'Cl_-1': array([ 6.510e-03, 0.000e+00, 0.000e+00, -2.500e-04, 2.418e-07]), 'SO4_-2': array([ 2.8750e-02, 0.0000e+00, -2.0840e+00, 1.1428e-02, -8.2280e-06])}, 'Mn_+2': {'Cl_-1': array([-0.0204972]), 'SO4_-2': array([0.01636])}, 'Na_+1': {'B(OH)4_-1': array([0.0114]), 'Br_-1': array([ 1.16e-03, 0.00e+00, 0.00e+00, -9.30e-05]), 'CO3_-2': array([0.0044]), 'Cl_-1': array([ 1.4800e-03, -1.2050e+02, -2.0810e-01, 0.0000e+00, 1.1660e-07, 1.1121e+04]), 'OH_-1': array([ 0.0044 , 0. , 0. , -0.0001894]), 'SO4_-2': array([ 3.418e-03, -3.840e+02, 0.000e+00, -8.451e-04, 0.000e+00, 5.177e+04])}, 'Sr_+2': {'Br_-1': array([0.00122506]), 'Cl_-1': array([-0.0013])}}, 'LAMDA': {'(H2Sg)2': {'Cl_-1': array([-0.005]), 'Na_+1': array([0.0123, 0. , 0.256 ])}, 'B(OH)3': {'B3O3(OH)4_-1': array([-0.2]), 'Cl_-1': array([0.091]), 'K_+1': array([-0.14]), 'Na_+1': array([-0.097]), 'SO4_-2': array([0.018])}, 'CO2': {'CO2': array([-1.34e-02, 3.48e+02, 8.03e-01]), 'Ca_+2': array([0.183]), 'Cl_-1': array([-0.005]), 'HSO4_-1': array([-0.003]), 'K_+1': array([0.051]), 'Mg_+2': array([0.183]), 'Na_+1': array([0.085]), 'SO4_-2': array([0.075])}, 'H2Sg': {'Cl_-1': array([-0.005]), 'Na_+1': array([ 0.1047, 0. , -0.0413]), 'SO4_-2': array([0. , 0. , 0.679])}, 'H4SiO4': {'Ca_+2': array([0.238]), 'K_+1': array([0.0298]), 'Li_+1': array([0.143]), 'Mg_+2': array([ 2.380e-01, -1.788e+03, -9.023e+00, 1.030e-02]), 'Na_+1': array([5.66e-02, 7.53e+01, 1.15e-01]), 'SO4_-2': array([-0.085 , 0. , 0.28 , -0.000825])}}, 'PSI': {'Ca_+2': {'Cl_-1': {'OH_-1': array([-0.025]), 'SO4_-2': array([-0.122 , 0. , 0. , -0.00121])}}, 'H_+1': {'Ca_+2': {'Cl_-1': array([-0.015])}, 'Cl_-1': {'HSO4_-1': array([0.013])}, 'Na_+1': {'Br_-1': array([-0.012])}}, 'K_+1': {'Br_-1': {'OH_-1': array([-0.014])}, 'CO3_-2': {'HCO3_-1': array([0.012]), 'OH_-1': array([-0.01]), 'SO4_-2': array([-0.009])}, 'Ca_+2': {'Cl_-1': array([-0.025]), 'SO4_-2': array([-0.0365])}, 'Cl_-1': {'Br_-1': array([0.]), 'CO3_-2': array([0.004]), 'OH_-1': array([-0.006]), 'SO4_-2': array([-0.001])}, 'HSO4_-1': {'SO4_-2': array([-0.0677])}, 'H_+1': {'Br_-1': array([-0.021]), 'Cl_-1': array([-0.011]), 'HSO4_-1': array([-0.0265]), 'SO4_-2': array([0.197])}, 'OH_-1': {'SO4_-2': array([-0.05])}}, 'MgOH_+1': {'Mg_+2': {'Cl_-1': array([0.028])}}, 'Mg_+2': {'Ca_+2': {'Cl_-1': array([-0.012]), 'SO4_-2': array([0.024])}, 'Cl_-1': {'HCO3_-1': array([-0.096]), 'SO4_-2': array([-8.000e-03, 3.263e+01])}, 'HCO3_-1': {'SO4_-2': array([-0.161])}, 'HSO4_-1': {'SO4_-2': array([-0.0425])}, 'H_+1': {'Cl_-1': array([-0.011]), 'HSO4_-1': array([-0.0178])}, 'K_+1': {'Cl_-1': array([ -0.022, -14.27 ]), 'SO4_-2': array([-0.048])}}, 'Na_+1': {'B(OH)4_-1': {'Cl_-1': array([-0.0073])}, 'B3O3(OH)4_-1': {'Cl_-1': array([-0.024])}, 'B4O5(OH)4_-2': {'Cl_-1': array([0.026])}, 'Br_-1': {'OH_-1': array([-0.018])}, 'CO3_-2': {'HCO3_-1': array([0.002]), 'OH_-1': array([-0.017]), 'SO4_-2': array([-0.005])}, 'Ca_+2': {'Cl_-1': array([-1.48e-02, 0.00e+00, 0.00e+00, -5.20e-06]), 'SO4_-2': array([-0.055, 17.2 ])}, 'Cl_-1': {'CO3_-2': array([0.0085]), 'HCO3_-1': array([0.]), 'HSO4_-1': array([-0.006]), 'OH_-1': array([-0.006]), 'SO4_-2': array([0.])}, 'HCO3_-1': {'SO4_-2': array([-0.005])}, 'HSO4_-1': {'SO4_-2': array([-0.0094])}, 'H_+1': {'Cl_-1': array([-0.004]), 'HSO4_-1': array([-0.0129])}, 'K_+1': {'Br_-1': array([-0.0022]), 'CO3_-2': array([0.003]), 'Cl_-1': array([-1.5e-03, 0.0e+00, 0.0e+00, 1.8e-05]), 'HCO3_-1': array([-0.003]), 'SO4_-2': array([-0.01])}, 'Mg_+2': {'Cl_-1': array([-0.012, -9.51 ]), 'SO4_-2': array([-0.015])}, 'OH_-1': {'SO4_-2': array([-0.009])}}, 'Sr_+2': {'Na_+1': {'Cl_-1': array([-0.0021])}}}, 'THETA': {'Ba_+2': {'Na_+1': array([0.07])}, 'CO3_-2': {'Cl_-1': array([-0.02]), 'HCO3_-1': array([-0.04])}, 'Ca_+2': {'H_+1': array([0.092]), 'K_+1': array([-0.00535 , 0. , 0. , 0.000308]), 'Mg_+2': array([0.007]), 'Na_+1': array([ 9.22e-02, 0.00e+00, 0.00e+00, -4.29e-04, 1.21e-06])}, 'Cl_-1': {'B(OH)4_-1': array([-0.065]), 'B3O3(OH)4_-1': array([0.12]), 'B4O5(OH)4_-2': array([0.074])}, 'HCO3_-1': {'B3O3(OH)4_-1': array([-0.1]), 'B4O5(OH)4_-2': array([-0.087]), 'Cl_-1': array([0.03])}, 'HSO4_-1': {'Cl_-1': array([-0.006])}, 'H_+1': {'K_+1': array([0.005]), 'Mg_+2': array([0.1]), 'Na_+1': array([0.036])}, 'K_+1': {'Na_+1': array([-0.012])}, 'Mg_+2': {'Na_+1': array([0.07])}, 'Na_+1': {'Sr_+2': array([0.051])}, 'OH_-1': {'Br_-1': array([-0.065]), 'CO3_-2': array([0.1]), 'Cl_-1': array([-0.05])}, 'SO4_-2': {'B(OH)4_-1': array([-0.012]), 'B3O3(OH)4_-1': array([0.1]), 'B4O5(OH)4_-2': array([0.12]), 'CO3_-2': array([0.02]), 'Cl_-1': array([0.03]), 'HCO3_-1': array([0.01]), 'OH_-1': array([-0.013])}}, 'ZETA': {'(H2Sg)2': {'Na_+1': {'Cl_-1': array([0.0119]), 'SO4_-2': array([-0.167])}}, 'B(OH)3': {'H_+1': {'Cl_-1': array([-0.0102])}, 'Na_+1': {'SO4_-2': array([0.046])}}, 'CO2': {'Na_+1': {'SO4_-2': array([-0.015])}}, 'H2Sg': {'Na_+1': {'Cl_-1': array([-0.0123]), 'SO4_-2': array([0.157])}}, 'H4SiO4': {'K_+1': {'Cl_-1': array([-0.0153])}, 'Li_+1': {'Cl_-1': array([-0.0196])}}}}¶