idaes.surrogate.helmet package¶
Submodules¶
idaes.surrogate.helmet.AncillaryEquations module¶
Modeling for saturated densities and vapor pressure
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idaes.surrogate.helmet.AncillaryEquations.
DL
()[source] ALAMO regression of Saturated Liquid Density
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idaes.surrogate.helmet.AncillaryEquations.
DV
()[source] ALAMO regression of saturated vapor density
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idaes.surrogate.helmet.AncillaryEquations.
PV
()[source] ALAMO regression of vapor pressure
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idaes.surrogate.helmet.AncillaryEquations.
getDL
()[source] Imports the regressed saturated liquid density function
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idaes.surrogate.helmet.AncillaryEquations.
getDV
()[source] Imports the regressed saturated vapor density function
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idaes.surrogate.helmet.AncillaryEquations.
getPV
()[source] Imports the regressed vapor pressure function
idaes.surrogate.helmet.BasisFunctions module¶
Basis functions for generating the multiparameter equation of state
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idaes.surrogate.helmet.BasisFunctions.
arBY
(D, T, Y, Beta)[source] Residual Helmholtz contribution
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idaes.surrogate.helmet.BasisFunctions.
d2rd
(D, T)[source] Partial derivative with respect to density twice
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idaes.surrogate.helmet.BasisFunctions.
d2rdRes
(D, T, Y, Beta)[source] Residual helmholtz contribution second partial derivative with respect to density
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idaes.surrogate.helmet.BasisFunctions.
d2rdrtRes
(D, T, Y, Beta)[source] Residual helmholtz contribution third partial derivative with respect to density(2) and temperature(1)
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idaes.surrogate.helmet.BasisFunctions.
d2rdt
(D, T)[source] Partial derivative with respect to density twice and temperature
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idaes.surrogate.helmet.BasisFunctions.
d3rd
(D, T)[source] Third partial derivative with respect to density
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idaes.surrogate.helmet.BasisFunctions.
d3rdRes
(D, T, Y, Beta)[source] Third partial derivative with respect to density
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idaes.surrogate.helmet.BasisFunctions.
d4rd
(D, T)[source] Fourth partial derivative with respect to density
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idaes.surrogate.helmet.BasisFunctions.
d5rd
(D, T)[source] Fifth partial derivative with respect to density
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idaes.surrogate.helmet.BasisFunctions.
drd
(D, T)[source] Partial derivative with respect to density
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idaes.surrogate.helmet.BasisFunctions.
drdRes
(D, T, Y, Beta)[source] Calculates the partial derivaties w.r.t. density Inputs:
D - Delta T - Tau Y - index of basis Function (int or array) Beta - weighting (float or array)
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idaes.surrogate.helmet.BasisFunctions.
dtrdt
(D, T)[source] Second partial derivative with respect to density and temperature
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idaes.surrogate.helmet.BasisFunctions.
dtrdtRes
(D, T, Y, Beta)[source] Residual helmholtz contribution second partial derivative with respect to density and temperature
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idaes.surrogate.helmet.BasisFunctions.
formCustomBasis
(LemJac=False)[source] Basis Functions developed a bank of terms based on literature (Lemmon, Span, Wagner)
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idaes.surrogate.helmet.BasisFunctions.
getTerm
(Y)[source] Prints index and basis function based on Y index
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idaes.surrogate.helmet.BasisFunctions.
iTT
(D, T)[source] Ideal helmholtz contribution second partial derivative with respect to temperature
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idaes.surrogate.helmet.BasisFunctions.
idealBY
(D, T, Y, Beta)[source] Ideal Helmholtz contribution
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idaes.surrogate.helmet.BasisFunctions.
molData
(fluidData, Dmolecule, RVal)[source] Passing of the Data from the main module ::module:: MPEOSDeveloperModule
Parameters: - fluidData (array) – (critT, critP, critD, M, triple, acc).
- Dmolecule (str.) – Name of the molecule of interest.
- RVal (int.) – Gas Constant.
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idaes.surrogate.helmet.BasisFunctions.
rTT
(D, T)[source] Second partial derivative with respect to temperature
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idaes.surrogate.helmet.BasisFunctions.
rTTRes
(D, T, Y, Beta)[source] Residual helmholtz contribution second partial derivative with respect to temperature
idaes.surrogate.helmet.DataImport module¶
Importing thermodynamic data, specific structures for text files
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idaes.surrogate.helmet.DataImport.
CP
(molecule, sample=False, ratio=5)[source] Import isobaric heat capacity data
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idaes.surrogate.helmet.DataImport.
CP0
(molecule)[source] Import ideal isobaric heat capacity
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idaes.surrogate.helmet.DataImport.
CV
(molecule, sample=False, ratio=5)[source] Import isochoric heat capacity
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idaes.surrogate.helmet.DataImport.
DL
(molecule)[source] Import saturated liquid density
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idaes.surrogate.helmet.DataImport.
DV
(molecule)[source] Import of saturated vapor density
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idaes.surrogate.helmet.DataImport.
PV
(molecule)[source] Import saturated vapor pressure
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idaes.surrogate.helmet.DataImport.
PVT
(molecule, sample=False, ratio=5)[source] Import pressure-volume-temperature data
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idaes.surrogate.helmet.DataImport.
SND
(molecule, sample=False, ratio=5)[source] Import speed of sound data
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idaes.surrogate.helmet.DataImport.
molData
(fluidData, RVal)[source] Molecular data passed to the module
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idaes.surrogate.helmet.DataImport.
regionsOfData
(molecule, DataValues, PVT=False, CV=False)[source] Organization of data into regions
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idaes.surrogate.helmet.DataImport.
sampleData
(Regions, ratio)[source] Sampling of the data regions
idaes.surrogate.helmet.DataManipulation module¶
Calculates dimensionless data
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idaes.surrogate.helmet.DataManipulation.
CP
(x)[source] Calculate dimensionless isobaric heat capacity Inputs:
X = [Density, Temperature, Isobaric Heat Capacity]- Outputs:
- X = [Delta, Tau, CP]
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idaes.surrogate.helmet.DataManipulation.
CP0
(x)[source] Calculate dimensionless ideal isobaric heat capacity
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idaes.surrogate.helmet.DataManipulation.
CV
(x)[source] Calculate dimensionless isochoric heat capacity Inputs:
X = [Density, Temperature, Isochoric Heat Capacity]- Outputs:
- X = [Delta, Tau, CV]
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idaes.surrogate.helmet.DataManipulation.
DL
(x)[source] Calculate Theta and Delta for saturated liquid density Inputs:
X = [Density, Temperature]
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idaes.surrogate.helmet.DataManipulation.
DV
(x)[source] Calculate Theta and Delta for saturated vapor density Inputs:
X = [Density, Temperature]
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idaes.surrogate.helmet.DataManipulation.
Dsat
(x)[source] Calculate dimensionless terms
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idaes.surrogate.helmet.DataManipulation.
P
(x)[source] Calculate reduced density and inverse reduced temperature Return array of Delta, Tau, Pressure
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idaes.surrogate.helmet.DataManipulation.
PV
(x)[source] Calculate Theta, Tau, and Psi for saturated liquid density Inputs:
X = [Pressure, Temperature]
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idaes.surrogate.helmet.DataManipulation.
PVT
(x)[source] Calculate dimensionless compressibility Inputs:
X = [Pressure, Density, Temperature]- OutputS:
- X = [Delta, Tau, Compressibility]
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idaes.surrogate.helmet.DataManipulation.
SND
(x)[source] Calculate dimensionless speed of sound Inputs:
X = [Density, Temperature, Speed of Sound]- Outputs:
- X = [Delta, Tau, W]
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idaes.surrogate.helmet.DataManipulation.
molData
(fluidData, mol, RVal)[source] Sets up important global values
idaes.surrogate.helmet.GAMSDataWrite module¶
Writer of the data into the GAMS file
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idaes.surrogate.helmet.GAMSDataWrite.
CPdt
(textFile, DataToWrite, Combination=False, PlotData=False)[source] Imports Isobaric Heat Capacity(CP) data into the GAMS document
Parameters: - textFile (str.) – Gams File written to.
- DataToWrite (array.) – Data prepared for the GAMS file.
Returns: void.
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idaes.surrogate.helmet.GAMSDataWrite.
CVdt
(textFile, DataToWrite, Combination=False, PlotData=False)[source] Imports Isochoric Heat Capacity (CV) data into the GAMS document
Parameters: - textFile (str.) – Gams File written to.
- DataToWrite (array.) – Data prepared for the GAMS file.
Returns: void.
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idaes.surrogate.helmet.GAMSDataWrite.
Crit
(textFile, DataToWrite, Combination=False)[source] Import Critical data points
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idaes.surrogate.helmet.GAMSDataWrite.
InSat
(textFile, DataToWrite, Combination=False)[source] Import saturation density values
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idaes.surrogate.helmet.GAMSDataWrite.
PVTdt
(textFile, DataToWrite, Combination=False, PlotData=False)[source] Imports P-V-T data into the GAMS document, to be written in :func:’GamsWrite’
Parameters: - textFile (str.) – Gams File written to.
- DataToWrite (array.) – Data prepared for the GAMS file.
Returns: void.
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idaes.surrogate.helmet.GAMSDataWrite.
SNDdt
(textFile, DataToWrite, Combination=False, PlotData=False)[source] Imports Speed of Sound (SND) data into the GAMS document
Parameters: - textFile (str.) – Gams File written to.
- DataToWrite (array.) – Data prepared for the GAMS file.
Returns: void.
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idaes.surrogate.helmet.GAMSDataWrite.
writeExp
(textFile, Combination=False)[source] Writes into the GDX file the basis function parameters
idaes.surrogate.helmet.GAMSWrite module¶
GAMS writer for the regression
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idaes.surrogate.helmet.GAMSWrite.
GenerateGDXGamsFiledtlmv
()[source] Generates a gams file that creates a data .gdx file Creates Combination of PVT, CV, CP, and SND GAMS file. (Titles precoded in).
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idaes.surrogate.helmet.GAMSWrite.
GenerateGamsShell
()[source] Generates the multiparameter equation of state regression through gams. Imports the molecule data.gdx file Creates Combination of PVT, CV, CP, and SND GAMS file. (Title precoded in).
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idaes.surrogate.helmet.GAMSWrite.
closeFile
()[source] Closes the GAMS file
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idaes.surrogate.helmet.GAMSWrite.
getRunFile
()[source] Returns the gams file name
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idaes.surrogate.helmet.GAMSWrite.
getTextFile
()[source] Returns name of the current textFile
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idaes.surrogate.helmet.GAMSWrite.
molData
(Dfluids, Dmolecule, Ddata_name, Dterms, Dmax_time)[source] Passing of the Data from the main module ::module:: MPEOSDeveloperModule
Parameters: - Dmolecule (str) – Name of molecule of interest
- Ddata_name (str.) – Name of Data files
- Dmax_time (int.) – Running time limit for the GAMS file.
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idaes.surrogate.helmet.GAMSWrite.
openFile
(data_name, ending='.gms')[source] Opens the GAMS file based on the data set
Parameters: data_name (str) – name of the molecule
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idaes.surrogate.helmet.GAMSWrite.
setCombination
(isCombination)[source] Sets the regression as multiple properties
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idaes.surrogate.helmet.GAMSWrite.
setNumberTerms
(numterms)[source] Set number of basis functions allowed in regression
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idaes.surrogate.helmet.GAMSWrite.
writeBasisFunctions
()[source] Write the values of the basis function terms
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idaes.surrogate.helmet.GAMSWrite.
writeBoundsB
(props)[source] Writes bounds on the variables
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idaes.surrogate.helmet.GAMSWrite.
writeCalculateIntermediates
(props)[source] Calculate intermediate values of properties not in the regression
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idaes.surrogate.helmet.GAMSWrite.
writeConstants
(terms)[source] Writes down the ranges of the fitting Beta value and sets regular to one. param terms: number of basis functions param terms: int
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idaes.surrogate.helmet.GAMSWrite.
writeDerivatives
(props)[source] Calculate and write the important derivatives of the basis functions
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idaes.surrogate.helmet.GAMSWrite.
writeEquationsAndVariablesB
(props)[source] Writes multiple thermodynamic parameter equations and constants. :param props: Array containing the available properties. :type props: array
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idaes.surrogate.helmet.GAMSWrite.
writeGamsHeaderdtl
(num_points, terms, kset, pset, regions=None)[source] Writes the GAMS file Header including the number of terms and data points as well as different thermodynamic properties.
Parameters:
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idaes.surrogate.helmet.GAMSWrite.
writeGamsShellFooterB
(data_name, load_in=False)[source] Writes the Gam Footer options, model, and display.
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idaes.surrogate.helmet.GAMSWrite.
writeGamsShellHeaderB
(pset, regions=None)[source] Writes the GAMS file Header including the number of terms and data points as well as different thermodynamic properties.
Parameters: - pset – list of thermodynamic properties
- regions – regions of thermodynamic property data
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idaes.surrogate.helmet.GAMSWrite.
writeModelB
(reslim, props)[source] Writes the GAMS model definition
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idaes.surrogate.helmet.GAMSWrite.
writeModelPostEvaluations
(props)[source] Calculates thermodynamic values after the regression
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idaes.surrogate.helmet.GAMSWrite.
writeObjectivesB
(props)[source] Writes the objective equations for the different combination of properites and constraints
idaes.surrogate.helmet.Helmet module¶
HELMholtz Energy Thermodynamics (HELMET)
Main capabilities of HELMET default HELMET use
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idaes.surrogate.helmet.Helmet.
deletefile
(*fname)[source] Deletes files
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idaes.surrogate.helmet.Helmet.
getFlag
()[source] Returns flag, marks a change in the construction of the model
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idaes.surrogate.helmet.Helmet.
initialize
(**kwargs)[source] filename - location of data gamsname - name of the gams file made molecule - name of the molecule/compound data_name - name of the data fluid data - [critT, critP, critD, M, triple, acentric factor] R - gas constant value
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idaes.surrogate.helmet.Helmet.
prepareAncillaryEquations
(plot=False, keepFiles=False)[source] - Develops ancillary equations of state using ALAMOPY
- DL - saturated liquid density DV - saturated vapor density PV - vapor pressure
Dependent on ALAMO
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idaes.surrogate.helmet.Helmet.
runRegression
(gams=False, pyomo=False)[source] Runs the gdx and main regression gams file
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idaes.surrogate.helmet.Helmet.
setupRegression
(numTerms=14, gams=False, pyomo=False)[source] setup gams regression
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idaes.surrogate.helmet.Helmet.
updateModelSettings
()[source] Settings of the model based on the chemical passed to the different python methods
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idaes.surrogate.helmet.Helmet.
viewMultResults
(lstFile, numTerms=0)[source] View mutliple results from a lst file
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idaes.surrogate.helmet.Helmet.
viewPropertyData
()[source] Plot imported data
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idaes.surrogate.helmet.Helmet.
viewResults
(lstFile=None, plot=False, report=False, surface=<matplotlib.colors.LinearSegmentedColormap object>)[source] - Plot results from gams or pyomo
- lstFile - gams listing file surface - colormapping color eg. cm.coolwarm
idaes.surrogate.helmet.Plotting module¶
HELMET Plotting capabilities
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idaes.surrogate.helmet.Plotting.
HelmetSurface
(Y=[], Beta=[], show=True, surface=<matplotlib.colors.LinearSegmentedColormap object>)[source] Plots Helmholtz Surface
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idaes.surrogate.helmet.Plotting.
molData
(fluidData, Dmolecule, RVal)[source] Shared data about the molecule and ideas gas constant R
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idaes.surrogate.helmet.Plotting.
plotCP
()[source] Plot isobaric heat capacity
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idaes.surrogate.helmet.Plotting.
plotCV
()[source] Plot isochoric heat capacity
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idaes.surrogate.helmet.Plotting.
plotDL
()[source] Plot saturate liquid density
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idaes.surrogate.helmet.Plotting.
plotDV
()[source] Plot saturated vapor density
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idaes.surrogate.helmet.Plotting.
plotPV
()[source] Plot vapor pressure
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idaes.surrogate.helmet.Plotting.
plotPVT
()[source] Plot Pressure-Volume-Temperature data
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idaes.surrogate.helmet.Plotting.
plotSND
()[source] Plot speed of sound data
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idaes.surrogate.helmet.Plotting.
sseCP
(CP1=[], CP1Vals=[], saveFig=False, show=True, report=False)[source] Plots and calculates metrics for isobaric heat capacity
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idaes.surrogate.helmet.Plotting.
sseCV
(Y=[], Beta=[], saveFig=False, show=True, report=False)[source] Plots and metrics for isochoric heat capacity
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idaes.surrogate.helmet.Plotting.
sseCombo
(lstFile=None, plot=False, report=False, surface=<matplotlib.colors.LinearSegmentedColormap object>)[source] Plot regressed equation and data. Calculates statistical anlaysis metrics
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idaes.surrogate.helmet.Plotting.
ssePVT
(PVT1=[], PVT1Vals=[], saveFig=False, show=True, report=False)[source] Plots and metrics for Pressure-volume-temperature data
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idaes.surrogate.helmet.Plotting.
sseSND
(SND1=[], SND1Vals=[], saveFig=False, show=True, report=False)[source] Plots and calculates metrics for speed of sound
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idaes.surrogate.helmet.Plotting.
viewAnc
()[source] Plots all the ancillary equations for saturated density and vapor pressure
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idaes.surrogate.helmet.Plotting.
viewData
()[source] View imported data
idaes.surrogate.helmet.parseGAMS module¶
Parses and prints the solutions of the multiparameter equation of state solution
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idaes.surrogate.helmet.parseGAMS.
getBetas
()[source] Returns the weights of the basis functions
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idaes.surrogate.helmet.parseGAMS.
getIndexes
()[source] Returns indexes of the basis function terms
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idaes.surrogate.helmet.parseGAMS.
parser
(filename, num=2)[source] Parse solution files for the muliparameter equation of state
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idaes.surrogate.helmet.parseGAMS.
writeEquation
(Y, Beta=None)[source] Write full multiparameter equation
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idaes.surrogate.helmet.parseGAMS.
writeTerm
(index)[source] Writes the basis function term with the given index