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Merge pull request #187 from thermotools/comp_data_mapping
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@vegardjervell
vegardjervell authored Dec 29, 2024
2 parents 7c03fe1 + 813dada commit d27ba27
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Showing 3 changed files with 48 additions and 48 deletions.
24 changes: 12 additions & 12 deletions addon/pyUtils/datadb/pc-saft.py
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Original file line number Diff line number Diff line change
Expand Up @@ -38,26 +38,26 @@ def get_pcsaft_fortran_code(self, tag):
code_lines.append(I+"type(pc_saft_data), parameter :: PC-SAFTTAG = &")
code_lines.append(3*I+"pc_saft_data(eosidx = " +
saft_eos_to_idx(self.eos) + ", &")
code_lines.append(3*I+"compName = \"" + self.comp["ident"] + "\", &")
code_lines.append(3*I+"compName = \"" + self.fluid["ident"] + "\", &")
code_lines.append(
3*I + 'm = {}'.format(print_float(self.comp[tag]["m"])) + ", &")
3*I + 'm = {}'.format(print_float(self.fluid[tag]["m"])) + ", &")
code_lines.append(
3*I + 'sigma = {}'.format(sci_print_float(self.comp[tag]["sigma"])) + ", &")
3*I + 'sigma = {}'.format(sci_print_float(self.fluid[tag]["sigma"])) + ", &")
code_lines.append(
3*I + 'eps_depth_divk = {}'.format(print_float(self.comp[tag]["eps_depth_divk"])) + ", &")
3*I + 'eps_depth_divk = {}'.format(print_float(self.fluid[tag]["eps_depth_divk"])) + ", &")
code_lines.append(
3*I + 'eps = {}'.format(print_float(self.comp[tag]["eps"])) + ", &")
3*I + 'eps = {}'.format(print_float(self.fluid[tag]["eps"])) + ", &")
code_lines.append(
3*I + 'beta = {}'.format(print_float(self.comp[tag]["beta"])) + ", &")
3*I + 'beta = {}'.format(print_float(self.fluid[tag]["beta"])) + ", &")
code_lines.append(3*I + 'assoc_scheme = {}, &'.format(
get_assoc_scheme_parameter(self.comp[tag]["assoc_scheme"])))
mu = self.comp[tag]["mu"] if "mu" in self.comp[tag] else 0.0
get_assoc_scheme_parameter(self.fluid[tag]["assoc_scheme"])))
mu = self.fluid[tag]["mu"] if "mu" in self.fluid[tag] else 0.0
code_lines.append(3*I + 'mu = {}, &'.format(print_float(mu)))
Q = self.comp[tag]["Q"] if "Q" in self.comp[tag] else 0.0
Q = self.fluid[tag]["Q"] if "Q" in self.fluid[tag] else 0.0
code_lines.append(3*I + 'Q = {}, &'.format(print_float(Q)))
code_lines.append(3*I + "bib_ref = \"" +
self.comp[tag]["bib_reference"] + "\", &")
code_lines.append(3*I + "ref = \"" + self.comp[tag]["ref"] + "\" &")
self.fluid[tag]["bib_reference"] + "\", &")
code_lines.append(3*I + "ref = \"" + self.fluid[tag]["ref"] + "\" &")
code_lines.append(3*I + ")")
code_lines.append("")

Expand All @@ -70,7 +70,7 @@ def get_fortran_code(self):
"""

code_lines = []
for key in self.comp:
for key in self.fluid:
if "PC-SAFT" in key:
pcsaft = self.get_pcsaft_fortran_code(key)
for line in pcsaft:
Expand Down
28 changes: 14 additions & 14 deletions addon/pyUtils/datadb/saftvrmie.py
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Original file line number Diff line number Diff line change
Expand Up @@ -36,20 +36,20 @@ def get_svrm_fortran_code(self, tag):
code_lines = []
code_lines.append(I+"type(saftvrmie_data), parameter :: SAFTVRMIETAG = &")
code_lines.append(3*I+"saftvrmie_data(eosidx = " + saft_eos_to_idx(self.eos) + ", &")
code_lines.append(3*I+"compName = \"" + self.comp["ident"] + "\", &")
code_lines.append(3*I + 'm = {}'.format(print_float(self.comp[tag]["m"])) + ", &")
code_lines.append(3*I + 'sigma = {}'.format(sci_print_float(self.comp[tag]["sigma"])) + ", &")
code_lines.append(3*I + 'eps_depth_divk = {}'.format(print_float(self.comp[tag]["eps_depth_divk"])) + ", &")
code_lines.append(3*I + 'lambda_a = {}'.format(print_float(self.comp[tag]["lambda_a"])) + ", &")
code_lines.append(3*I + 'lambda_r = {}'.format(print_float(self.comp[tag]["lambda_r"])) + ", &")
code_lines.append(3*I + 'mass = {}'.format(sci_print_float(self.comp[tag]["mass"])) + ", &")
code_lines.append(3*I + 'eps = {}'.format(print_float(self.comp[tag]["eps"])) + ", &")
code_lines.append(3*I + 'beta = {:.4E}'.format(self.comp[tag]["beta"]) + ", &")
code_lines.append(3*I+"compName = \"" + self.fluid["ident"] + "\", &")
code_lines.append(3*I + 'm = {}'.format(print_float(self.fluid[tag]["m"])) + ", &")
code_lines.append(3*I + 'sigma = {}'.format(sci_print_float(self.fluid[tag]["sigma"])) + ", &")
code_lines.append(3*I + 'eps_depth_divk = {}'.format(print_float(self.fluid[tag]["eps_depth_divk"])) + ", &")
code_lines.append(3*I + 'lambda_a = {}'.format(print_float(self.fluid[tag]["lambda_a"])) + ", &")
code_lines.append(3*I + 'lambda_r = {}'.format(print_float(self.fluid[tag]["lambda_r"])) + ", &")
code_lines.append(3*I + 'mass = {}'.format(sci_print_float(self.fluid[tag]["mass"])) + ", &")
code_lines.append(3*I + 'eps = {}'.format(print_float(self.fluid[tag]["eps"])) + ", &")
code_lines.append(3*I + 'beta = {:.4E}'.format(self.fluid[tag]["beta"]) + ", &")
code_lines.append(3*I + 'assoc_scheme = {}, &'.format(
get_assoc_scheme_parameter(self.comp[tag]["assoc_scheme"])))
code_lines.append(3*I + 'fh_order = {}'.format(str(self.comp[tag]["fh_order"])) + ", &")
code_lines.append(3*I + "bib_ref = \"" + self.comp[tag]["bib_reference"] + "\", &")
code_lines.append(3*I + "ref = \"" + self.comp[tag]["ref"] + "\" &")
get_assoc_scheme_parameter(self.fluid[tag]["assoc_scheme"])))
code_lines.append(3*I + 'fh_order = {}'.format(str(self.fluid[tag]["fh_order"])) + ", &")
code_lines.append(3*I + "bib_ref = \"" + self.fluid[tag]["bib_reference"] + "\", &")
code_lines.append(3*I + "ref = \"" + self.fluid[tag]["ref"] + "\" &")
code_lines.append(3*I + ")")
code_lines.append("")

Expand All @@ -62,7 +62,7 @@ def get_fortran_code(self):
"""

code_lines = []
for key in self.comp:
for key in self.fluid:
if "SAFTVRMIE" in key:
svrm = self.get_svrm_fortran_code(key)
for line in svrm:
Expand Down
44 changes: 22 additions & 22 deletions addon/pyUtils/datadb/solid_correlations.py
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Original file line number Diff line number Diff line change
Expand Up @@ -33,39 +33,39 @@ def get_solid_correlation_fortran_code(self, tag):
code_lines = []
code_lines.append(I+"type(solid_correlation_data), parameter :: CORRTAG = &")
code_lines.append(3*I+"solid_correlation_data( &")
code_lines.append(3*I+"compName = \"" + self.comp["ident"] + "\", &")
code_lines.append(3*I+"correlation = \"" + self.comp[tag]["correlation"] + "\", &")
code_lines.append(3*I+"compName = \"" + self.fluid["ident"] + "\", &")
code_lines.append(3*I+"correlation = \"" + self.fluid[tag]["correlation"] + "\", &")
code_lines.append(
3*I + 'triple_temperature = {}'.format(print_float(self.comp[tag]["triple_temperature"])) + ", &")
maximum_temperature = self.comp[tag]["maximum_temperature"] if tag == "melting_curve" else "0.0"
minimum_temperature = self.comp[tag]["minimum_temperature"] if tag == "sublimation_curve" else "0.0"
3*I + 'triple_temperature = {}'.format(print_float(self.fluid[tag]["triple_temperature"])) + ", &")
maximum_temperature = self.fluid[tag]["maximum_temperature"] if tag == "melting_curve" else "0.0"
minimum_temperature = self.fluid[tag]["minimum_temperature"] if tag == "sublimation_curve" else "0.0"
code_lines.append(
3*I + 'minimum_temperature = {}'.format(print_float(float(minimum_temperature))) + ", &")
code_lines.append(
3*I + 'maximum_temperature = {}'.format(print_float(float(maximum_temperature))) + ", &")
code_lines.append(
3*I + 'reducing_pressure = {}'.format(print_float(self.comp[tag]["reducing_pressure"])) + ", &")
3*I + 'reducing_pressure = {}'.format(print_float(self.fluid[tag]["reducing_pressure"])) + ", &")
code_lines.append(
3*I + 'reducing_temperature = {}'.format(print_float(self.comp[tag]["reducing_temperature"])) + ", &")
3*I + 'reducing_temperature = {}'.format(print_float(self.fluid[tag]["reducing_temperature"])) + ", &")
code_lines.append(
3*I + 'n_coeff = {}'.format(self.comp[tag]["n_coeff"]) + ", &")
3*I + 'n_coeff = {}'.format(self.fluid[tag]["n_coeff"]) + ", &")
code_lines.append(
3*I + 'n_coeff_1 = {}'.format(self.comp[tag]["n_coeff_1"]) + ", &")
3*I + 'n_coeff_1 = {}'.format(self.fluid[tag]["n_coeff_1"]) + ", &")
code_lines.append(
3*I + 'n_coeff_2 = {}'.format(self.comp[tag]["n_coeff_2"]) + ", &")
3*I + 'n_coeff_2 = {}'.format(self.fluid[tag]["n_coeff_2"]) + ", &")
code_lines.append(
3*I + 'n_coeff_3 = {}'.format(self.comp[tag]["n_coeff_3"]) + ", &")
code_lines.append(3*I + "coeff = (/" + '{:.12e}'.format(self.comp[tag]["coeff"][0]) + "," + '{:.12e}'.format(self.comp[tag]["coeff"][1])
+ "," + '{:.12e}'.format(self.comp[tag]["coeff"][2]) + ", &")
code_lines.append(3*I + '{:.12e}'.format(self.comp[tag]["coeff"][3]) + "," + '{:.12e}'.format(self.comp[tag]["coeff"][4])
+ "," + '{:.12e}'.format(self.comp[tag]["coeff"][5]) + "/), &")
code_lines.append(3*I + "exponents = (/" + '{:.6f}'.format(self.comp[tag]["exponents"][0]) + "," + '{:.6f}'.format(self.comp[tag]["exponents"][1])
+ "," + '{:.6f}'.format(self.comp[tag]["exponents"][2]) + ", &")
code_lines.append(3*I + '{:.6f}'.format(self.comp[tag]["exponents"][3]) + "," + '{:.6f}'.format(self.comp[tag]["exponents"][4])
+ "," + '{:.6f}'.format(self.comp[tag]["exponents"][5]) + "/), &")
3*I + 'n_coeff_3 = {}'.format(self.fluid[tag]["n_coeff_3"]) + ", &")
code_lines.append(3*I + "coeff = (/" + '{:.12e}'.format(self.fluid[tag]["coeff"][0]) + "," + '{:.12e}'.format(self.fluid[tag]["coeff"][1])
+ "," + '{:.12e}'.format(self.fluid[tag]["coeff"][2]) + ", &")
code_lines.append(3*I + '{:.12e}'.format(self.fluid[tag]["coeff"][3]) + "," + '{:.12e}'.format(self.fluid[tag]["coeff"][4])
+ "," + '{:.12e}'.format(self.fluid[tag]["coeff"][5]) + "/), &")
code_lines.append(3*I + "exponents = (/" + '{:.6f}'.format(self.fluid[tag]["exponents"][0]) + "," + '{:.6f}'.format(self.fluid[tag]["exponents"][1])
+ "," + '{:.6f}'.format(self.fluid[tag]["exponents"][2]) + ", &")
code_lines.append(3*I + '{:.6f}'.format(self.fluid[tag]["exponents"][3]) + "," + '{:.6f}'.format(self.fluid[tag]["exponents"][4])
+ "," + '{:.6f}'.format(self.fluid[tag]["exponents"][5]) + "/), &")
code_lines.append(3*I + "bib_ref = \"" +
self.comp[tag]["bib_reference"] + "\", &")
code_lines.append(3*I + "ref = \"" + self.comp[tag]["ref"] + "\" &")
self.fluid[tag]["bib_reference"] + "\", &")
code_lines.append(3*I + "ref = \"" + self.fluid[tag]["ref"] + "\" &")
code_lines.append(3*I + ")")
code_lines.append("")

Expand All @@ -78,7 +78,7 @@ def get_fortran_code(self, tag):
"""

code_lines = []
for key in self.comp:
for key in self.fluid:
if tag in key:
print(self.filepath)
corr = self.get_solid_correlation_fortran_code(key)
Expand Down

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