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validation.py
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validation.py
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import copy
from tabulate import tabulate
from src import isovec as iso
if __name__ == "__main__":
print_raw_output = True # print raw output of script calculations
# tabulate options
headers = ["", "expected result", "script result", "deviation"] # header row for table
def compare(comparison: str, expected: float, script: float) -> list:
"""Make row for table that compares expected and script results."""
return [comparison, expected, script, script - expected]
table_kwargs = {
"tablefmt": "github",
"stralign": "right"
}
###################
### Ni80Cr20
###################
desc = r"""
test conversion from weight to atom percent
as in https://www.plasmaterials.com/converting-atomic-percent-to-weight-percent-and-vice-versa/
Alloy of 80 wt.% Nickel and 20 wt.% Chromium
"""
print()
print(r"Ni80Cr20 Test Case")
print(desc)
## hand calculation
# conversion formula given on webpage
atPercX = lambda wtPercX, atWtX, wtPercY, atWtY: (wtPercX/atWtX) / ((wtPercX/atWtX) + (wtPercY/atWtY)) * 100
## isovec calculation
# create copies of elements and overwrite atomic weights to match source
nickel = copy.deepcopy(iso.Ni_nat)
nickel._atomicWeight = 58.71
chromium = copy.deepcopy(iso.Cr_nat)
chromium._atomicWeight = 51.99
Ni80Cr20 = iso.Mixture("Ni80Cr20", {
nickel: -80e-2,
chromium: -20e-2
})
# extract results
res_tree = Ni80Cr20.make_node("input")
wtP_Ni = round(res_tree.get_nodes_by_content(nickel)[0].data["x"]*100, 2)
wtP_Cr = round(res_tree.get_nodes_by_content(chromium)[0].data["x"]*100, 2)
res_table = [
compare("Nickel [at.%]", round(atPercX(80, 58.71, 20, 51.99), 2), wtP_Ni),
compare("Chromium [at.%]", round(atPercX(20, 51.99, 80, 58.71), 2), wtP_Cr),
]
print(tabulate(res_table, headers=headers, **table_kwargs))
print()
if print_raw_output:
print(30*"#")
print()
print("--- Alloy calculated by script: ---")
Ni80Cr20.print_tree_input(weight=True)
print()
print()
print(80*"X")
###################
### Fe-7wt%C
###################
desc = r"""
test conversion from weight to atom percent
as in https://www.southampton.ac.uk/~pasr1/g7.htm
Alloy of 93 wt.% Iron and 7 wt.% Carbon
"""
print()
print(r"Fe-7wt%C Test Case")
print(desc)
Fe7C = iso.Mixture("Fe-7C", {
iso.Fe_nat: -93e-2,
iso.C_nat: -7e-2
})
# extract results
res_tree = Fe7C.make_node("input")
wtP_C = round(res_tree.get_nodes_by_content(iso.C_nat)[0].data["x"]*100, 0)
res_table = [
compare("Carbon [at.%]", 26, wtP_C),
]
print(tabulate(res_table, headers=headers, **table_kwargs))
print()
if print_raw_output:
print(30*"#")
print()
print("--- Alloy calculated by script: ---")
Fe7C.print_tree_input(weight=True)
print()
print()
print(80*"X")
###################
### Fe-25at%C
###################
desc = r"""
test conversion from atom to weight percent
as in https://www.southampton.ac.uk/~pasr1/g7.htm
Alloy of 75 at.% Iron and 25 at.% Carbon
"""
print()
print(r"Fe-25at%C Test Case")
print(desc)
Fe25C = iso.Mixture("Fe-25at.%C", {
iso.Fe_nat: 75e-2,
iso.C_nat: 25e-2
})
# extract results
res_tree = Fe25C.make_node("input", weight=True)
wtP_C = round(res_tree.get_nodes_by_content(iso.C_nat)[0].data["w"]*100, 2)
res_table = [
compare("Carbon [wt.%]", 6.66, wtP_C),
]
print(tabulate(res_table, headers=headers, **table_kwargs))
print()
if print_raw_output:
print(30*"#")
print()
print("--- Alloy calculated by script: ---")
Fe25C.print_tree_input(weight=True)
print()
print()
print(80*"X")
###################
### 98 g Sn - 65 g Pb
###################
desc = r"""
test conversion from weight to atom percent
as in https://www.youtube.com/watch?v=0otCqXjZkOw
Alloy of 98 g tin and 65 g lead
"""
print()
print(r"98 g Sn - 65 g Pb Test Case")
print(desc)
m_tin = 98 # [g]
m_lead = 65 # [g]
m_tot = m_tin + m_lead
SnPb = iso.Mixture("Sn(98)Pb(65)", {
iso.Sn_nat: -m_tin/m_tot,
iso.Pb_nat: -m_lead/m_tot
})
SnPb_dir = iso.Mixture("Sn(98)Pb(65)_direct", {
iso.Sn_nat: -98,
iso.Pb_nat: -65
})
# extract results
res_tree = SnPb.make_node("input")
atP_Sn = round(res_tree.get_nodes_by_content(iso.Sn_nat)[0].data["x"]*100, 2)
atP_Pb = round(res_tree.get_nodes_by_content(iso.Pb_nat)[0].data["x"]*100, 2)
res_table = [
compare("Tin [at.%]", 72.47, atP_Sn),
compare("Lead [at.%]", 27.53, atP_Pb)
]
print(tabulate(res_table, headers=headers, **table_kwargs))
print()
if print_raw_output:
print(30*"#")
print()
print("--- Alloy calculated by script: ---")
SnPb.print_tree_input(weight=True)
print()
print("--- Alloy calculated by script with masses entered directly (shows normalisation): ---")
SnPb_dir.print_tree_input(weight=True)
print()
print()
print(80*"X")
###################
### 20 vol.% alcohol in water
###################
desc = r"""
test conversion from volume to weight percent
as in https://rechneronline.de/volume-mass-percent/
Mixture of 20 vol.% alcohol in water
"""
print()
print(r"20 vol.% alcohol in water Test Case")
print(desc)
alcohol = iso.Molecule(
"alcohol", {},
M=46.08,
rho=0.789 # from website
)
water = iso.Molecule(
"water", {},
M=18.01528,
rho=1. # from website
)
mix = iso.Mixture("mix", {
alcohol: 20,
water: 100-20
}, mode="volume")
# extract results
res_tree = mix.make_node("input", weight=True)
wtP_alcohol = round(res_tree.get_nodes_by_content(alcohol)[0].data["w"]*100, 1)
res_table = [
compare("Alcohol [vol.%]", 16.5, wtP_alcohol)
]
print(tabulate(res_table, headers=headers, **table_kwargs))
print()
if print_raw_output:
print(30*"#")
print()
print("--- Mixture calculated by script: ---")
mix.print_tree_input(weight=True, volume=True)
print()
print()
print(80*"X")
###################
### Internal composition fetching and conversion
###################
desc = r"""
test consistency of internal composition fetching and conversion
"""
print()
print(r"Internal composition fetching and conversion")
print(desc)
carbon_dioxide = iso.Molecule("carbon dioxide", {
iso.C_nat: 1,
iso.O_nat: 2
})
methane = iso.Molecule("methane", {
iso.C_nat: 1,
iso.H_nat: 4
})
nitrogen2 = iso.Molecule("molecular nitrogen", { iso.N_nat: 2})
oxygen2 = iso.Molecule("molecular oxygen", { iso.O_nat: 2})
air = iso.Mixture("air", {
nitrogen2: 78.084E-02, # Molecule
oxygen2: iso.percent(20.946), # Molecule
iso.Ar_nat: iso.percent( 0.9340), # Element
carbon_dioxide: 417.0E-06, # Molecule
iso.Ne_nat: iso.ppm( 18.18), # Element
iso.He_nat: iso.ppm( 5.24), # Element
methane: iso.ppm( 1.87), # Molecule
iso.Kr_nat: iso.ppm( 1.14) # Element
})
differences = air._compare_converted_isotopes()
print()
dif_at = differences["at"]
i_max_dif_at = dif_at.index(max(dif_at, key=abs))
print(f"Maximum atomic difference: {dif_at[i_max_dif_at]} (" + str(differences["rel_at"][i_max_dif_at]) + ")")
dif_wt = differences["wt"]
i_max_dif_wt = dif_wt.index(max(dif_wt, key=abs))
print(f"Maximum weight difference: {dif_wt[i_max_dif_wt]} (" + str(differences["rel_wt"][i_max_dif_wt]) + ")")
print()
print()
print(80*"X")
###################
### Detailed air composition
###################
desc = r"""
test conversion from atomic to weight percent for air
as in https://de.wikipedia.org/wiki/Luft#Zusammensetzung
"""
print()
print(r"Detailed air composition")
print(desc)
N2 = iso.Molecule("molecular nitrogen", {iso.N_nat: 2})
O2 = iso.Molecule("molecular oxygen", {iso.O_nat: 2})
H2 = iso.Molecule("molecular hydrogen", {iso.H_nat: 2})
CO2 = iso.Molecule("carbon dioxide", {
iso.C_nat: 1,
iso.O_nat: 2
}, symbol="CO2")
CH4 = iso.Molecule("methane", {
iso.C_nat: 1,
iso.H_nat: 4
}, symbol="CH4")
N2O = iso.Molecule("dinitrogen oxide", {
iso.N_nat: 2,
iso.O_nat: 1
}, symbol="N2O")
CO = iso.Molecule("carbon monoxide", {
iso.C_nat: 1,
iso.O_nat: 1
}, symbol="CO")
CCl2F2 = iso.Molecule("dichlorodifluoromethane", {
iso.C_nat: 1,
iso.Cl_nat: 2,
iso.F_nat: 2
}, symbol="CCl2F2")
CCl3F = iso.Molecule("trichlorofluoromethane", {
iso.C_nat: 1,
iso.Cl_nat: 3,
iso.F_nat: 1
}, symbol="CCl3F")
CHClF2 = iso.Molecule("chlorodifluoromethane", {
iso.C_nat: 1,
iso.H_nat: 1,
iso.Cl_nat: 1,
iso.F_nat: 2
}, symbol="CHClF2")
CCl4 = iso.Molecule("tetrachloromethane", {
iso.C_nat: 1,
iso.Cl_nat: 4,
}, symbol="CCl4")
CClF2CCl2F = iso.Molecule("1,1,2-trichloro-1,2,2-trifluoroethane", {
iso.C_nat: 2,
iso.Cl_nat: 3,
iso.F_nat: 3,
}, symbol="CClF2CCl2F")
C2H3Cl2F = iso.Molecule("1,1-dichloro-1-fluoroethane", {
iso.C_nat: 2,
iso.H_nat: 3,
iso.Cl_nat: 2,
iso.F_nat: 1,
}, symbol="C2H3Cl2F")
C2H3ClF2 = iso.Molecule("1-chloro-1,1-difluoroethane", {
iso.C_nat: 2,
iso.H_nat: 3,
iso.Cl_nat: 1,
iso.F_nat: 2,
}, symbol="C2H3ClF2")
SF6 = iso.Molecule("sulphur hexafluoride", {
iso.S_nat: 1,
iso.F_nat: 6,
}, symbol="SF6")
CBrClF2 = iso.Molecule("bromochlorodifluoromethane", {
iso.C_nat: 1,
iso.Br_nat: 1,
iso.Cl_nat: 1,
iso.F_nat: 2,
}, symbol="CBrClF2")
CBrF3 = iso.Molecule("bromotrifluoromethane", {
iso.C_nat: 1,
iso.Br_nat: 1,
iso.F_nat: 3,
}, symbol="CBrF3")
air = iso.Mixture("dry air", {
# main components
N2: iso.percent(78.084),
O2: iso.percent(20.942),
iso.Ar_nat: iso.percent( 0.934),
# trace gases
CO2: iso.ppm(400.0),
iso.Ne_nat: iso.ppm( 18.18),
iso.He_nat: iso.ppm( 5.24),
CH4: iso.ppm( 1.85),
iso.Kr_nat: iso.ppm( 1.14),
H2: iso.ppb(500.0),
N2O: iso.ppb(328.0),
CO: iso.ppb(175.0),
iso.Xe_nat: iso.ppb( 87.0),
CCl2F2: iso.ppt(520.0),
CCl3F: iso.ppt(234.0),
CHClF2: iso.ppt(253.0),
CCl4: iso.ppt( 81.0),
CClF2CCl2F: iso.ppt( 71.0),
C2H3Cl2F: iso.ppt( 26.0),
C2H3ClF2: iso.ppt( 23.0),
SF6: iso.ppt( 8.0),
CBrClF2: iso.ppt( 4.0),
CBrF3: iso.ppt( 3.4),
}, mode="atomic")
# extract results
res_tree = air.make_node("input", weight=True)
res_table = [
compare("N2 [wt.%]", 75.518, round(res_tree.get_nodes_by_content(N2)[0].data["w"]*1e2, 3)),
compare("O2 [wt.%]", 23.135, round(res_tree.get_nodes_by_content(O2)[0].data["w"]*1e2, 3)),
compare("Ar [wt.%]", 1.288, round(res_tree.get_nodes_by_content(iso.Ar_nat)[0].data["w"]*1e2, 3)),
[],
compare("CO2 [wt.ppm]", 590, round(res_tree.get_nodes_by_content(CO2)[0].data["w"]*1e6, 0)),
compare("Ne [wt.ppm]", 12.67, round(res_tree.get_nodes_by_content(iso.Ne_nat)[0].data["w"]*1e6, 2)),
compare("He [wt.ppm]", 0.72, round(res_tree.get_nodes_by_content(iso.He_nat)[0].data["w"]*1e6, 2)),
compare("CH4 [wt.ppm]", 0.97, round(res_tree.get_nodes_by_content(CH4)[0].data["w"]*1e6, 2)),
compare("Kr [wt.ppm]", 3.30, round(res_tree.get_nodes_by_content(iso.Kr_nat)[0].data["w"]*1e6, 2)),
[],
compare("H2 [wt.ppb]", 36, round(res_tree.get_nodes_by_content(H2)[0].data["w"]*1e9, 0)),
compare("N2O [wt.ppb]", 480, round(res_tree.get_nodes_by_content(N2O)[0].data["w"]*1e9, 0)),
compare("CO [wt.ppb]", 175, round(res_tree.get_nodes_by_content(CO)[0].data["w"]*1e9, 0)),
compare("Xe [wt.ppb]", 400, round(res_tree.get_nodes_by_content(iso.Xe_nat)[0].data["w"]*1e9, 0)),
[],
compare("CCl2F2 [wt.ppt]", 2200, round(res_tree.get_nodes_by_content(CCl2F2)[0].data["w"]*1e12, 0)),
compare("CCl3F [wt.ppt]", 1100, round(res_tree.get_nodes_by_content(CCl3F)[0].data["w"]*1e12, 0)),
compare("CHClF2 [wt.ppt]", 480, round(res_tree.get_nodes_by_content(CHClF2)[0].data["w"]*1e12, 0)),
compare("CCl4 [wt.ppt]", 510, round(res_tree.get_nodes_by_content(CCl4)[0].data["w"]*1e12, 0)),
compare("CClF2CCl2F [wt.ppt]", 520, round(res_tree.get_nodes_by_content(CClF2CCl2F)[0].data["w"]*1e12, 0)),
compare("C2H3Cl2F [wt.ppt]", 70, round(res_tree.get_nodes_by_content(C2H3Cl2F)[0].data["w"]*1e12, 0)),
compare("C2H3ClF2 [wt.ppt]", 50, round(res_tree.get_nodes_by_content(C2H3ClF2)[0].data["w"]*1e12, 0)),
compare("SF6 [wt.ppt]", 25, round(res_tree.get_nodes_by_content(SF6)[0].data["w"]*1e12, 0)),
compare("CBrClF2 [wt.ppt]", 25, round(res_tree.get_nodes_by_content(CBrClF2)[0].data["w"]*1e12, 0)),
compare("CBrF3 [wt.ppt]", 13, round(res_tree.get_nodes_by_content(CBrF3)[0].data["w"]*1e12, 0)),
]
print(tabulate(res_table, headers=headers, **table_kwargs))
print()
if print_raw_output:
print(30*"#")
print()
print("--- Mixture calculated by script: ---")
air.print_tree_input(weight=True)