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Make sure wts/iwts are deprecated in all pyro mechs #65

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Aug 14, 2024
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Make sure wts/iwts are deprecated in all pyro mechs #65

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91 changes: 53 additions & 38 deletions y3prediction/pyro_mechs/uiuc_const_gamma.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -3,6 +3,7 @@
"""


from warnings import warn
import numpy as np


Expand Down Expand Up @@ -83,8 +84,22 @@ def __init__(self, usr_np=np):
self.species_names = ['C2H4', 'O2', 'CO2', 'CO', 'H2O', 'H2', 'N2']
self.species_indices = {'C2H4': 0, 'O2': 1, 'CO2': 2, 'CO': 3, 'H2O': 4, 'H2': 5, 'N2': 6}

self.wts = np.array([28.054, 31.998, 44.009, 28.009999999999998, 18.015, 2.016, 28.014])
self.iwts = 1/self.wts
self.molecular_weights = np.array([28.054, 31.998, 44.009, 28.009999999999998, 18.015, 2.016, 28.014])
self.inv_molecular_weights = 1/self.molecular_weights

@property
def wts(self):
warn("Thermochemistry.wts is deprecated and will go away in 2024. "
"Use molecular_weights instead.", DeprecationWarning, stacklevel=2)

return self.molecular_weights

@property
def iwts(self):
warn("Thermochemistry.iwts is deprecated and will go away in 2024. "
"Use inv_molecular_weights instead.", DeprecationWarning, stacklevel=2)

return self.inv_molecular_weights

def _pyro_zeros_like(self, argument):
# FIXME: This is imperfect, as a NaN will stay a NaN.
Expand Down Expand Up @@ -135,13 +150,13 @@ def species_index(self, species_name):

def get_specific_gas_constant(self, mass_fractions):
return self.gas_constant * (
+ self.iwts[0]*mass_fractions[0]
+ self.iwts[1]*mass_fractions[1]
+ self.iwts[2]*mass_fractions[2]
+ self.iwts[3]*mass_fractions[3]
+ self.iwts[4]*mass_fractions[4]
+ self.iwts[5]*mass_fractions[5]
+ self.iwts[6]*mass_fractions[6]
+ self.inv_molecular_weights[0]*mass_fractions[0]
+ self.inv_molecular_weights[1]*mass_fractions[1]
+ self.inv_molecular_weights[2]*mass_fractions[2]
+ self.inv_molecular_weights[3]*mass_fractions[3]
+ self.inv_molecular_weights[4]*mass_fractions[4]
+ self.inv_molecular_weights[5]*mass_fractions[5]
+ self.inv_molecular_weights[6]*mass_fractions[6]
)

def get_density(self, p, temperature, mass_fractions):
Expand All @@ -156,39 +171,39 @@ def get_pressure(self, rho, temperature, mass_fractions):

def get_mix_molecular_weight(self, mass_fractions):
return 1/(
+ self.iwts[0]*mass_fractions[0]
+ self.iwts[1]*mass_fractions[1]
+ self.iwts[2]*mass_fractions[2]
+ self.iwts[3]*mass_fractions[3]
+ self.iwts[4]*mass_fractions[4]
+ self.iwts[5]*mass_fractions[5]
+ self.iwts[6]*mass_fractions[6]
+ self.inv_molecular_weights[0]*mass_fractions[0]
+ self.inv_molecular_weights[1]*mass_fractions[1]
+ self.inv_molecular_weights[2]*mass_fractions[2]
+ self.inv_molecular_weights[3]*mass_fractions[3]
+ self.inv_molecular_weights[4]*mass_fractions[4]
+ self.inv_molecular_weights[5]*mass_fractions[5]
+ self.inv_molecular_weights[6]*mass_fractions[6]
)

def get_concentrations(self, rho, mass_fractions):
return self._pyro_make_array([
self.iwts[0] * rho * mass_fractions[0],
self.iwts[1] * rho * mass_fractions[1],
self.iwts[2] * rho * mass_fractions[2],
self.iwts[3] * rho * mass_fractions[3],
self.iwts[4] * rho * mass_fractions[4],
self.iwts[5] * rho * mass_fractions[5],
self.iwts[6] * rho * mass_fractions[6],
self.inv_molecular_weights[0] * rho * mass_fractions[0],
self.inv_molecular_weights[1] * rho * mass_fractions[1],
self.inv_molecular_weights[2] * rho * mass_fractions[2],
self.inv_molecular_weights[3] * rho * mass_fractions[3],
self.inv_molecular_weights[4] * rho * mass_fractions[4],
self.inv_molecular_weights[5] * rho * mass_fractions[5],
self.inv_molecular_weights[6] * rho * mass_fractions[6],
])

def get_mole_fractions(self, mix_mol_weight, mass_fractions):
return self._pyro_make_array([
self.iwts[0] * mass_fractions[0] * mix_mol_weight,
self.iwts[1] * mass_fractions[1] * mix_mol_weight,
self.iwts[2] * mass_fractions[2] * mix_mol_weight,
self.iwts[3] * mass_fractions[3] * mix_mol_weight,
self.iwts[4] * mass_fractions[4] * mix_mol_weight,
self.iwts[5] * mass_fractions[5] * mix_mol_weight,
self.iwts[6] * mass_fractions[6] * mix_mol_weight,
self.inv_molecular_weights[0] * mass_fractions[0] * mix_mol_weight,
self.inv_molecular_weights[1] * mass_fractions[1] * mix_mol_weight,
self.inv_molecular_weights[2] * mass_fractions[2] * mix_mol_weight,
self.inv_molecular_weights[3] * mass_fractions[3] * mix_mol_weight,
self.inv_molecular_weights[4] * mass_fractions[4] * mix_mol_weight,
self.inv_molecular_weights[5] * mass_fractions[5] * mix_mol_weight,
self.inv_molecular_weights[6] * mass_fractions[6] * mix_mol_weight,
])

def get_mass_average_property(self, mass_fractions, spec_property):
return sum([mass_fractions[i] * spec_property[i] * self.iwts[i]
return sum([mass_fractions[i] * spec_property[i] * self.inv_molecular_weights[i]
for i in range(self.num_species)])

def get_mixture_specific_heat_cp_mass(self, temperature, mass_fractions):
Expand Down Expand Up @@ -336,31 +351,31 @@ def get_species_mass_diffusivities_mixavg(self, pressure, temperature,
])
return self._pyro_make_array([
temp_pres*self.usr_np.where(self.usr_np.greater(denom[0], zeros),
(mmw - mole_fracs[0] * self.wts[0])/(mmw * denom[0]),
(mmw - mole_fracs[0] * self.molecular_weights[0])/(mmw * denom[0]),
bdiff_ij[0, 0]
),
temp_pres*self.usr_np.where(self.usr_np.greater(denom[1], zeros),
(mmw - mole_fracs[1] * self.wts[1])/(mmw * denom[1]),
(mmw - mole_fracs[1] * self.molecular_weights[1])/(mmw * denom[1]),
bdiff_ij[1, 1]
),
temp_pres*self.usr_np.where(self.usr_np.greater(denom[2], zeros),
(mmw - mole_fracs[2] * self.wts[2])/(mmw * denom[2]),
(mmw - mole_fracs[2] * self.molecular_weights[2])/(mmw * denom[2]),
bdiff_ij[2, 2]
),
temp_pres*self.usr_np.where(self.usr_np.greater(denom[3], zeros),
(mmw - mole_fracs[3] * self.wts[3])/(mmw * denom[3]),
(mmw - mole_fracs[3] * self.molecular_weights[3])/(mmw * denom[3]),
bdiff_ij[3, 3]
),
temp_pres*self.usr_np.where(self.usr_np.greater(denom[4], zeros),
(mmw - mole_fracs[4] * self.wts[4])/(mmw * denom[4]),
(mmw - mole_fracs[4] * self.molecular_weights[4])/(mmw * denom[4]),
bdiff_ij[4, 4]
),
temp_pres*self.usr_np.where(self.usr_np.greater(denom[5], zeros),
(mmw - mole_fracs[5] * self.wts[5])/(mmw * denom[5]),
(mmw - mole_fracs[5] * self.molecular_weights[5])/(mmw * denom[5]),
bdiff_ij[5, 5]
),
temp_pres*self.usr_np.where(self.usr_np.greater(denom[6], zeros),
(mmw - mole_fracs[6] * self.wts[6])/(mmw * denom[6]),
(mmw - mole_fracs[6] * self.molecular_weights[6])/(mmw * denom[6]),
bdiff_ij[6, 6]
),
])
Expand Down
91 changes: 53 additions & 38 deletions y3prediction/pyro_mechs/uiuc_sharp.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -3,6 +3,7 @@
"""


from warnings import warn
import numpy as np


Expand Down Expand Up @@ -83,8 +84,22 @@ def __init__(self, usr_np=np):
self.species_names = ['C2H4', 'O2', 'CO2', 'CO', 'H2O', 'H2', 'N2']
self.species_indices = {'C2H4': 0, 'O2': 1, 'CO2': 2, 'CO': 3, 'H2O': 4, 'H2': 5, 'N2': 6}

self.wts = np.array([28.054, 31.998, 44.009, 28.009999999999998, 18.015, 2.016, 28.014])
self.iwts = 1/self.wts
self.molecular_weights = np.array([28.054, 31.998, 44.009, 28.009999999999998, 18.015, 2.016, 28.014])
self.inv_molecular_weights = 1/self.molecular_weights

@property
def wts(self):
warn("Thermochemistry.wts is deprecated and will go away in 2024. "
"Use molecular_weights instead.", DeprecationWarning, stacklevel=2)

return self.molecular_weights

@property
def iwts(self):
warn("Thermochemistry.iwts is deprecated and will go away in 2024. "
"Use inv_molecular_weights instead.", DeprecationWarning, stacklevel=2)

return self.inv_molecular_weights

def _pyro_zeros_like(self, argument):
# FIXME: This is imperfect, as a NaN will stay a NaN.
Expand Down Expand Up @@ -135,13 +150,13 @@ def species_index(self, species_name):

def get_specific_gas_constant(self, mass_fractions):
return self.gas_constant * (
+ self.iwts[0]*mass_fractions[0]
+ self.iwts[1]*mass_fractions[1]
+ self.iwts[2]*mass_fractions[2]
+ self.iwts[3]*mass_fractions[3]
+ self.iwts[4]*mass_fractions[4]
+ self.iwts[5]*mass_fractions[5]
+ self.iwts[6]*mass_fractions[6]
+ self.inv_molecular_weights[0]*mass_fractions[0]
+ self.inv_molecular_weights[1]*mass_fractions[1]
+ self.inv_molecular_weights[2]*mass_fractions[2]
+ self.inv_molecular_weights[3]*mass_fractions[3]
+ self.inv_molecular_weights[4]*mass_fractions[4]
+ self.inv_molecular_weights[5]*mass_fractions[5]
+ self.inv_molecular_weights[6]*mass_fractions[6]
)

def get_density(self, p, temperature, mass_fractions):
Expand All @@ -156,39 +171,39 @@ def get_pressure(self, rho, temperature, mass_fractions):

def get_mix_molecular_weight(self, mass_fractions):
return 1/(
+ self.iwts[0]*mass_fractions[0]
+ self.iwts[1]*mass_fractions[1]
+ self.iwts[2]*mass_fractions[2]
+ self.iwts[3]*mass_fractions[3]
+ self.iwts[4]*mass_fractions[4]
+ self.iwts[5]*mass_fractions[5]
+ self.iwts[6]*mass_fractions[6]
+ self.inv_molecular_weights[0]*mass_fractions[0]
+ self.inv_molecular_weights[1]*mass_fractions[1]
+ self.inv_molecular_weights[2]*mass_fractions[2]
+ self.inv_molecular_weights[3]*mass_fractions[3]
+ self.inv_molecular_weights[4]*mass_fractions[4]
+ self.inv_molecular_weights[5]*mass_fractions[5]
+ self.inv_molecular_weights[6]*mass_fractions[6]
)

def get_concentrations(self, rho, mass_fractions):
return self._pyro_make_array([
self.iwts[0] * rho * mass_fractions[0],
self.iwts[1] * rho * mass_fractions[1],
self.iwts[2] * rho * mass_fractions[2],
self.iwts[3] * rho * mass_fractions[3],
self.iwts[4] * rho * mass_fractions[4],
self.iwts[5] * rho * mass_fractions[5],
self.iwts[6] * rho * mass_fractions[6],
self.inv_molecular_weights[0] * rho * mass_fractions[0],
self.inv_molecular_weights[1] * rho * mass_fractions[1],
self.inv_molecular_weights[2] * rho * mass_fractions[2],
self.inv_molecular_weights[3] * rho * mass_fractions[3],
self.inv_molecular_weights[4] * rho * mass_fractions[4],
self.inv_molecular_weights[5] * rho * mass_fractions[5],
self.inv_molecular_weights[6] * rho * mass_fractions[6],
])

def get_mole_fractions(self, mix_mol_weight, mass_fractions):
return self._pyro_make_array([
self.iwts[0] * mass_fractions[0] * mix_mol_weight,
self.iwts[1] * mass_fractions[1] * mix_mol_weight,
self.iwts[2] * mass_fractions[2] * mix_mol_weight,
self.iwts[3] * mass_fractions[3] * mix_mol_weight,
self.iwts[4] * mass_fractions[4] * mix_mol_weight,
self.iwts[5] * mass_fractions[5] * mix_mol_weight,
self.iwts[6] * mass_fractions[6] * mix_mol_weight,
self.inv_molecular_weights[0] * mass_fractions[0] * mix_mol_weight,
self.inv_molecular_weights[1] * mass_fractions[1] * mix_mol_weight,
self.inv_molecular_weights[2] * mass_fractions[2] * mix_mol_weight,
self.inv_molecular_weights[3] * mass_fractions[3] * mix_mol_weight,
self.inv_molecular_weights[4] * mass_fractions[4] * mix_mol_weight,
self.inv_molecular_weights[5] * mass_fractions[5] * mix_mol_weight,
self.inv_molecular_weights[6] * mass_fractions[6] * mix_mol_weight,
])

def get_mass_average_property(self, mass_fractions, spec_property):
return sum([mass_fractions[i] * spec_property[i] * self.iwts[i]
return sum([mass_fractions[i] * spec_property[i] * self.inv_molecular_weights[i]
for i in range(self.num_species)])

def get_mixture_specific_heat_cp_mass(self, temperature, mass_fractions):
Expand Down Expand Up @@ -336,31 +351,31 @@ def get_species_mass_diffusivities_mixavg(self, pressure, temperature,
])
return self._pyro_make_array([
temp_pres*self.usr_np.where(self.usr_np.greater(denom[0], zeros),
(mmw - mole_fracs[0] * self.wts[0])/(mmw * denom[0]),
(mmw - mole_fracs[0] * self.molecular_weights[0])/(mmw * denom[0]),
bdiff_ij[0, 0]
),
temp_pres*self.usr_np.where(self.usr_np.greater(denom[1], zeros),
(mmw - mole_fracs[1] * self.wts[1])/(mmw * denom[1]),
(mmw - mole_fracs[1] * self.molecular_weights[1])/(mmw * denom[1]),
bdiff_ij[1, 1]
),
temp_pres*self.usr_np.where(self.usr_np.greater(denom[2], zeros),
(mmw - mole_fracs[2] * self.wts[2])/(mmw * denom[2]),
(mmw - mole_fracs[2] * self.molecular_weights[2])/(mmw * denom[2]),
bdiff_ij[2, 2]
),
temp_pres*self.usr_np.where(self.usr_np.greater(denom[3], zeros),
(mmw - mole_fracs[3] * self.wts[3])/(mmw * denom[3]),
(mmw - mole_fracs[3] * self.molecular_weights[3])/(mmw * denom[3]),
bdiff_ij[3, 3]
),
temp_pres*self.usr_np.where(self.usr_np.greater(denom[4], zeros),
(mmw - mole_fracs[4] * self.wts[4])/(mmw * denom[4]),
(mmw - mole_fracs[4] * self.molecular_weights[4])/(mmw * denom[4]),
bdiff_ij[4, 4]
),
temp_pres*self.usr_np.where(self.usr_np.greater(denom[5], zeros),
(mmw - mole_fracs[5] * self.wts[5])/(mmw * denom[5]),
(mmw - mole_fracs[5] * self.molecular_weights[5])/(mmw * denom[5]),
bdiff_ij[5, 5]
),
temp_pres*self.usr_np.where(self.usr_np.greater(denom[6], zeros),
(mmw - mole_fracs[6] * self.wts[6])/(mmw * denom[6]),
(mmw - mole_fracs[6] * self.molecular_weights[6])/(mmw * denom[6]),
bdiff_ij[6, 6]
),
])
Expand Down
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