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Fitting Module Improvements (Documentation mostly) #155

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083cf1f
use y in dew points
SalvadorBrandolin Jul 22, 2025
c247167
Little docstrings
SalvadorBrandolin Jul 22, 2025
cb1b3a8
Well lets sphinxing in general
SalvadorBrandolin Jul 22, 2025
610da4f
I hate sphinx
SalvadorBrandolin Jul 22, 2025
1de7db9
More docs
SalvadorBrandolin Jul 23, 2025
c8bff73
Idk i've been forreated
SalvadorBrandolin Jul 23, 2025
ba06cd3
black
SalvadorBrandolin Jul 23, 2025
65f4b60
fix numpy deprecation warning ohsiiii
SalvadorBrandolin Jul 24, 2025
3e4cd09
just dumb error
SalvadorBrandolin Jul 24, 2025
f1782a5
black
SalvadorBrandolin Jul 24, 2025
39ab0c4
more errors, there?
SalvadorBrandolin Jul 24, 2025
0bd70e1
changes in UNIFAC fortran documentations, still missing some little t…
SalvadorBrandolin Jul 26, 2025
2c74f64
Finally the Fortran UNIFAC documentation is how I wanted
SalvadorBrandolin Jul 26, 2025
6bf0a7f
little steps
SalvadorBrandolin Jul 26, 2025
07055e5
better
SalvadorBrandolin Jul 31, 2025
f9a555a
Cp excess, all thermoprops tested in python
SalvadorBrandolin Jul 31, 2025
82f9f80
Merge branch 'dev' into salva_fitting
SalvadorBrandolin Aug 4, 2025
e2f0d57
adding more function to ArModel
SalvadorBrandolin Aug 4, 2025
052e994
keep working
SalvadorBrandolin Aug 5, 2025
4485537
well thats a lot of documentation
SalvadorBrandolin Aug 6, 2025
656121f
little improves on cubics. keep working later
SalvadorBrandolin Aug 6, 2025
b93e4b5
Done with cubics documentation
SalvadorBrandolin Aug 7, 2025
af98c6d
Mixing rules
SalvadorBrandolin Aug 7, 2025
da0f123
properties and GeModels en API python
SalvadorBrandolin Aug 11, 2025
68bff54
keep working
SalvadorBrandolin Aug 13, 2025
d18a1b7
keep working later
SalvadorBrandolin Aug 18, 2025
d538b16
keep working later
SalvadorBrandolin Aug 18, 2025
0bbaef1
keep working
SalvadorBrandolin Aug 19, 2025
be275c6
infiteable
SalvadorBrandolin Aug 19, 2025
3598fc7
little GPEC doc fix
SalvadorBrandolin Aug 20, 2025
9a227da
only fitting missing
SalvadorBrandolin Aug 21, 2025
07387fc
Merge pull request #161 from ipqa-research/docum_api_python
fedebenelli Sep 22, 2025
26e9516
kinds
Sep 23, 2025
bc1d893
correct T
Sep 24, 2025
80cc580
include custom errors
Sep 24, 2025
7dfa8fd
docs
Sep 24, 2025
de1cd75
Merge branch 'dev' into salva_fitting
Oct 14, 2025
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27 changes: 21 additions & 6 deletions app/ge_python_test_values.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -11,7 +11,7 @@ program ge_test_values

! Properties
real(pr) :: Ge, GeT, GeT2, Gen(nc), GeTn(nc), Gen2(nc, nc)
real(pr) :: He, HeT, Hen(nc)
real(pr) :: He, HeT, Hen(nc), Cpe
real(pr) :: Se, SeT, Sen(nc)
real(pr) :: lngamma(nc), dlngamma_dT(nc), dlngamma_dn(nc, nc)

Expand Down Expand Up @@ -132,6 +132,8 @@ program ge_test_values
n, T, lngamma=lngamma, dlngammadT=dlngamma_dT, dlngammadn=dlngamma_dn&
)

call nrtl_model%excess_Cp(n, T, Cpe=Cpe)

write(file, *) "NRTL", ",", Ge, ",", GeT, ",", GeT2, ",", Gen(1), ",", &
Gen(2), ",", Gen(3), ",", GeTn(1), ",", GeTn(2), ",", GeTn(3), ",", &
Gen2(1, 1), ",", Gen2(1, 2), ",", Gen2(1, 3), ",", Gen2(2, 1), ",", &
Expand All @@ -142,7 +144,8 @@ program ge_test_values
dlngamma_dT(1), ",", dlngamma_dT(2), ",", dlngamma_dT(3), ",", &
dlngamma_dn(1, 1), ",", dlngamma_dn(1, 2), ",", dlngamma_dn(1, 3), ",", &
dlngamma_dn(2, 1), ",", dlngamma_dn(2, 2), ",", dlngamma_dn(2, 3), ",", &
dlngamma_dn(3, 1), ",", dlngamma_dn(3, 2), ",", dlngamma_dn(3, 3)
dlngamma_dn(3, 1), ",", dlngamma_dn(3, 2), ",", dlngamma_dn(3, 3), ",", &
Cpe

! ==========================================================================
! UNIFAC
Expand All @@ -163,6 +166,8 @@ program ge_test_values
n, T, lngamma=lngamma, dlngammadT=dlngamma_dT, dlngammadn=dlngamma_dn&
)

call unifac_model%excess_Cp(n, T, Cpe=Cpe)

write(file, *) "UNIFAC", ",", Ge, ",", GeT, ",", GeT2, ",", Gen(1), ",", &
Gen(2), ",", Gen(3), ",", GeTn(1), ",", GeTn(2), ",", GeTn(3), ",", &
Gen2(1, 1), ",", Gen2(1, 2), ",", Gen2(1, 3), ",", Gen2(2, 1), ",", &
Expand All @@ -173,7 +178,8 @@ program ge_test_values
dlngamma_dT(1), ",", dlngamma_dT(2), ",", dlngamma_dT(3), ",", &
dlngamma_dn(1, 1), ",", dlngamma_dn(1, 2), ",", dlngamma_dn(1, 3), ",", &
dlngamma_dn(2, 1), ",", dlngamma_dn(2, 2), ",", dlngamma_dn(2, 3), ",", &
dlngamma_dn(3, 1), ",", dlngamma_dn(3, 2), ",", dlngamma_dn(3, 3)
dlngamma_dn(3, 1), ",", dlngamma_dn(3, 2), ",", dlngamma_dn(3, 3), ",", &
Cpe

! ==========================================================================
! PSRK
Expand All @@ -194,6 +200,8 @@ program ge_test_values
n, T, lngamma=lngamma, dlngammadT=dlngamma_dT, dlngammadn=dlngamma_dn&
)

call psrk_model%excess_Cp(n, T, Cpe=Cpe)

write(file, *) "PSRK", ",", Ge, ",", GeT, ",", GeT2, ",", Gen(1), ",", &
Gen(2), ",", Gen(3), ",", GeTn(1), ",", GeTn(2), ",", GeTn(3), ",", &
Gen2(1, 1), ",", Gen2(1, 2), ",", Gen2(1, 3), ",", Gen2(2, 1), ",", &
Expand All @@ -204,7 +212,8 @@ program ge_test_values
dlngamma_dT(1), ",", dlngamma_dT(2), ",", dlngamma_dT(3), ",", &
dlngamma_dn(1, 1), ",", dlngamma_dn(1, 2), ",", dlngamma_dn(1, 3), ",", &
dlngamma_dn(2, 1), ",", dlngamma_dn(2, 2), ",", dlngamma_dn(2, 3), ",", &
dlngamma_dn(3, 1), ",", dlngamma_dn(3, 2), ",", dlngamma_dn(3, 3)
dlngamma_dn(3, 1), ",", dlngamma_dn(3, 2), ",", dlngamma_dn(3, 3), ",", &
Cpe

! ==========================================================================
! Dortmund
Expand All @@ -225,6 +234,8 @@ program ge_test_values
n, T, lngamma=lngamma, dlngammadT=dlngamma_dT, dlngammadn=dlngamma_dn&
)

call dortmund_model%excess_Cp(n, T, Cpe=Cpe)

write(file, *) "Dortmund", ",", Ge, ",", GeT, ",", GeT2, ",", Gen(1), ",", &
Gen(2), ",", Gen(3), ",", GeTn(1), ",", GeTn(2), ",", GeTn(3), ",", &
Gen2(1, 1), ",", Gen2(1, 2), ",", Gen2(1, 3), ",", Gen2(2, 1), ",", &
Expand All @@ -235,7 +246,8 @@ program ge_test_values
dlngamma_dT(1), ",", dlngamma_dT(2), ",", dlngamma_dT(3), ",", &
dlngamma_dn(1, 1), ",", dlngamma_dn(1, 2), ",", dlngamma_dn(1, 3), ",", &
dlngamma_dn(2, 1), ",", dlngamma_dn(2, 2), ",", dlngamma_dn(2, 3), ",", &
dlngamma_dn(3, 1), ",", dlngamma_dn(3, 2), ",", dlngamma_dn(3, 3)
dlngamma_dn(3, 1), ",", dlngamma_dn(3, 2), ",", dlngamma_dn(3, 3), ",", &
Cpe

! ==========================================================================
! UNIQUAC
Expand All @@ -256,6 +268,8 @@ program ge_test_values
n, T, lngamma=lngamma, dlngammadT=dlngamma_dT, dlngammadn=dlngamma_dn&
)

call uniquac_model%excess_Cp(n, T, Cpe=Cpe)

write(file, *) "UNIQUAC", ",", Ge, ",", GeT, ",", GeT2, ",", Gen(1), ",", &
Gen(2), ",", Gen(3), ",", GeTn(1), ",", GeTn(2), ",", GeTn(3), ",", &
Gen2(1, 1), ",", Gen2(1, 2), ",", Gen2(1, 3), ",", Gen2(2, 1), ",", &
Expand All @@ -266,7 +280,8 @@ program ge_test_values
dlngamma_dT(1), ",", dlngamma_dT(2), ",", dlngamma_dT(3), ",", &
dlngamma_dn(1, 1), ",", dlngamma_dn(1, 2), ",", dlngamma_dn(1, 3), ",", &
dlngamma_dn(2, 1), ",", dlngamma_dn(2, 2), ",", dlngamma_dn(2, 3), ",", &
dlngamma_dn(3, 1), ",", dlngamma_dn(3, 2), ",", dlngamma_dn(3, 3)
dlngamma_dn(3, 1), ",", dlngamma_dn(3, 2), ",", dlngamma_dn(3, 3), ",", &
Cpe

! Close file
close(file)
Expand Down
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