idaes.surrogate.helmet package

Submodules

idaes.surrogate.helmet.AncillaryEquations module

Modeling for saturated densities and vapor pressure

idaes.surrogate.helmet.AncillaryEquations.DL()

ALAMO regression of Saturated Liquid Density

idaes.surrogate.helmet.AncillaryEquations.DV()

ALAMO regression of saturated vapor density

idaes.surrogate.helmet.AncillaryEquations.PV()

ALAMO regression of vapor pressure

idaes.surrogate.helmet.AncillaryEquations.getDL()

Imports the regressed saturated liquid density function

idaes.surrogate.helmet.AncillaryEquations.getDV()

Imports the regressed saturated vapor density function

idaes.surrogate.helmet.AncillaryEquations.getPV()

Imports the regressed vapor pressure function

idaes.surrogate.helmet.BasisFunctions module

Basis functions for generating the multiparameter equation of state

idaes.surrogate.helmet.BasisFunctions.arBY(D, T, Y, Beta)

Residual Helmholtz contribution

idaes.surrogate.helmet.BasisFunctions.d2rd(D, T)

Partial derivative with respect to density twice

idaes.surrogate.helmet.BasisFunctions.d2rdRes(D, T, Y, Beta)

Residual helmholtz contribution second partial derivative with respect to density

idaes.surrogate.helmet.BasisFunctions.d2rdrtRes(D, T, Y, Beta)

Residual helmholtz contribution third partial derivative with respect to density(2) and temperature(1)

idaes.surrogate.helmet.BasisFunctions.d2rdt(D, T)

Partial derivative with respect to density twice and temperature

idaes.surrogate.helmet.BasisFunctions.d3rd(D, T)

Third partial derivative with respect to density

idaes.surrogate.helmet.BasisFunctions.d3rdRes(D, T, Y, Beta)

Third partial derivative with respect to density

idaes.surrogate.helmet.BasisFunctions.d4rd(D, T)

Fourth partial derivative with respect to density

idaes.surrogate.helmet.BasisFunctions.d5rd(D, T)

Fifth partial derivative with respect to density

idaes.surrogate.helmet.BasisFunctions.drd(D, T)

Partial derivative with respect to density

idaes.surrogate.helmet.BasisFunctions.drdRes(D, T, Y, Beta)

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)

idaes.surrogate.helmet.BasisFunctions.dtrdt(D, T)

Second partial derivative with respect to density and temperature

idaes.surrogate.helmet.BasisFunctions.dtrdtRes(D, T, Y, Beta)

Residual helmholtz contribution second partial derivative with respect to density and temperature

idaes.surrogate.helmet.BasisFunctions.formCustomBasis(LemJac=False)

Basis Functions developed a bank of terms based on literature (Lemmon, Span, Wagner)

idaes.surrogate.helmet.BasisFunctions.getTerm(Y)

Prints index and basis function based on Y index

idaes.surrogate.helmet.BasisFunctions.iTT(D, T)

Ideal helmholtz contribution second partial derivative with respect to temperature

idaes.surrogate.helmet.BasisFunctions.idealBY(D, T, Y, Beta)

Ideal Helmholtz contribution

idaes.surrogate.helmet.BasisFunctions.molData(fluidData, Dmolecule, RVal)

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.

idaes.surrogate.helmet.BasisFunctions.rTT(D, T)

Second partial derivative with respect to temperature

idaes.surrogate.helmet.BasisFunctions.rTTRes(D, T, Y, Beta)

Residual helmholtz contribution second partial derivative with respect to temperature

idaes.surrogate.helmet.DataImport module

Importing thermodynamic data, specific structures for text files

idaes.surrogate.helmet.DataImport.CP(molecule, sample=False, ratio=5)

Import isobaric heat capacity data

idaes.surrogate.helmet.DataImport.CP0(molecule)

Import ideal isobaric heat capacity

idaes.surrogate.helmet.DataImport.CV(molecule, sample=False, ratio=5)

Import isochoric heat capacity

idaes.surrogate.helmet.DataImport.DL(molecule)

Import saturated liquid density

idaes.surrogate.helmet.DataImport.DV(molecule)

Import of saturated vapor density

idaes.surrogate.helmet.DataImport.PV(molecule)

Import saturated vapor pressure

idaes.surrogate.helmet.DataImport.PVT(molecule, sample=False, ratio=5)

Import pressure-volume-temperature data

idaes.surrogate.helmet.DataImport.SND(molecule, sample=False, ratio=5)

Import speed of sound data

idaes.surrogate.helmet.DataImport.molData(fluidData, RVal)

Molecular data passed to the module

idaes.surrogate.helmet.DataImport.regionsOfData(molecule, DataValues, PVT=False, CV=False)

Organization of data into regions

idaes.surrogate.helmet.DataImport.sampleData(Regions, ratio)

Sampling of the data regions

idaes.surrogate.helmet.DataManipulation module

Calculates dimensionless data

idaes.surrogate.helmet.DataManipulation.CP(x)

Calculate dimensionless isobaric heat capacity Inputs:

X = [Density, Temperature, Isobaric Heat Capacity]

Outputs:

X = [Delta, Tau, CP]

idaes.surrogate.helmet.DataManipulation.CP0(x)

Calculate dimensionless ideal isobaric heat capacity

idaes.surrogate.helmet.DataManipulation.CV(x)

Calculate dimensionless isochoric heat capacity Inputs:

X = [Density, Temperature, Isochoric Heat Capacity]

Outputs:

X = [Delta, Tau, CV]

idaes.surrogate.helmet.DataManipulation.DL(x)

Calculate Theta and Delta for saturated liquid density Inputs:

X = [Density, Temperature]

idaes.surrogate.helmet.DataManipulation.DV(x)

Calculate Theta and Delta for saturated vapor density Inputs:

X = [Density, Temperature]

idaes.surrogate.helmet.DataManipulation.Dsat(x)

Calculate dimensionless terms

idaes.surrogate.helmet.DataManipulation.P(x)

Calculate reduced density and inverse reduced temperature Return array of Delta, Tau, Pressure

idaes.surrogate.helmet.DataManipulation.PV(x)

Calculate Theta, Tau, and Psi for saturated liquid density Inputs:

X = [Pressure, Temperature]

idaes.surrogate.helmet.DataManipulation.PVT(x)

Calculate dimensionless compressibility Inputs:

X = [Pressure, Density, Temperature]

OutputS:

X = [Delta, Tau, Compressibility]

idaes.surrogate.helmet.DataManipulation.SND(x)

Calculate dimensionless speed of sound Inputs:

X = [Density, Temperature, Speed of Sound]

Outputs:

X = [Delta, Tau, W]

idaes.surrogate.helmet.DataManipulation.molData(fluidData, mol, RVal)

Sets up important global values

idaes.surrogate.helmet.GAMSDataWrite module

Writer of the data into the GAMS file

idaes.surrogate.helmet.GAMSDataWrite.CPdt(textFile, DataToWrite, Combination=False, PlotData=False)

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.

idaes.surrogate.helmet.GAMSDataWrite.CVdt(textFile, DataToWrite, Combination=False, PlotData=False)

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.

idaes.surrogate.helmet.GAMSDataWrite.Crit(textFile, DataToWrite, Combination=False)

Import Critical data points

idaes.surrogate.helmet.GAMSDataWrite.InSat(textFile, DataToWrite, Combination=False)

Import saturation density values

idaes.surrogate.helmet.GAMSDataWrite.PVTdt(textFile, DataToWrite, Combination=False, PlotData=False)

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.

idaes.surrogate.helmet.GAMSDataWrite.SNDdt(textFile, DataToWrite, Combination=False, PlotData=False)

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.

idaes.surrogate.helmet.GAMSDataWrite.writeExp(textFile, Combination=False)

Writes into the GDX file the basis function parameters

idaes.surrogate.helmet.GAMSWrite module

GAMS writer for the regression

idaes.surrogate.helmet.GAMSWrite.GenerateGDXGamsFiledtlmv()

Generates a gams file that creates a data .gdx file Creates Combination of PVT, CV, CP, and SND GAMS file. (Titles precoded in).

idaes.surrogate.helmet.GAMSWrite.GenerateGamsShell()

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).

idaes.surrogate.helmet.GAMSWrite.closeFile()

Closes the GAMS file

idaes.surrogate.helmet.GAMSWrite.getRunFile()

Returns the gams file name

idaes.surrogate.helmet.GAMSWrite.getTextFile()

Returns name of the current textFile

idaes.surrogate.helmet.GAMSWrite.molData(Dfluids, Dmolecule, Ddata_name, Dterms, Dmax_time)

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.

idaes.surrogate.helmet.GAMSWrite.openFile(data_name, ending='.gms')

Opens the GAMS file based on the data set

Parameters:data_name (str) – name of the molecule

idaes.surrogate.helmet.GAMSWrite.setCombination(isCombination)

Sets the regression as multiple properties

idaes.surrogate.helmet.GAMSWrite.setNumberTerms(numterms)

Set number of basis functions allowed in regression

idaes.surrogate.helmet.GAMSWrite.writeBasisFunctions()

Write the values of the basis function terms

idaes.surrogate.helmet.GAMSWrite.writeBoundsB(props)

Writes bounds on the variables

idaes.surrogate.helmet.GAMSWrite.writeCalculateIntermediates(props)

Calculate intermediate values of properties not in the regression

idaes.surrogate.helmet.GAMSWrite.writeConstants(terms)

Writes down the ranges of the fitting Beta value and sets regular to one. param terms: number of basis functions param terms: int

idaes.surrogate.helmet.GAMSWrite.writeDerivatives(props)

Calculate and write the important derivatives of the basis functions

idaes.surrogate.helmet.GAMSWrite.writeEquationsAndVariablesB(props)

Writes multiple thermodynamic parameter equations and constants. :param props: Array containing the available properties. :type props: array

idaes.surrogate.helmet.GAMSWrite.writeGamsHeaderdtl(num_points, terms, kset, pset, regions=None)

Writes the GAMS file Header including the number of terms and data points as well as different thermodynamic properties.

Parameters:

• num_points (int) – number of data points
• terms (int) – number of basis functions
• kset – what is this
• pset – what is this

idaes.surrogate.helmet.GAMSWrite.writeGamsShellFooterB(data_name, load_in=False)

Writes the Gam Footer options, model, and display.

idaes.surrogate.helmet.GAMSWrite.writeGamsShellHeaderB(pset, regions=None)

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

idaes.surrogate.helmet.GAMSWrite.writeModelB(reslim, props)

Writes the GAMS model definition

idaes.surrogate.helmet.GAMSWrite.writeModelPostEvaluations(props)

Calculates thermodynamic values after the regression

idaes.surrogate.helmet.GAMSWrite.writeObjectivesB(props)

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

idaes.surrogate.helmet.Helmet.deletefile(*fname)

Deletes files

idaes.surrogate.helmet.Helmet.getFlag()

Returns flag, marks a change in the construction of the model

idaes.surrogate.helmet.Helmet.initialize(**kwargs)

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

idaes.surrogate.helmet.Helmet.prepareAncillaryEquations(plot=False, keepFiles=False)

Develops ancillary equations of state using ALAMOPY

DL - saturated liquid density DV - saturated vapor density PV - vapor pressure

Dependent on ALAMO

idaes.surrogate.helmet.Helmet.runRegression(gams=False, pyomo=False)

Runs the gdx and main regression gams file

idaes.surrogate.helmet.Helmet.setupRegression(numTerms=14, gams=False, pyomo=False)

setup gams regression

idaes.surrogate.helmet.Helmet.updateModelSettings()

Settings of the model based on the chemical passed to the different python methods

idaes.surrogate.helmet.Helmet.viewMultResults(lstFile, numTerms=0)

View mutliple results from a lst file

idaes.surrogate.helmet.Helmet.viewPropertyData()

Plot imported data

idaes.surrogate.helmet.Helmet.viewResults(lstFile=None, plot=False, report=False, surface=<matplotlib.colors.LinearSegmentedColormap object>)

Plot results from gams or pyomo

lstFile - gams listing file surface - colormapping color eg. cm.coolwarm

idaes.surrogate.helmet.Plotting module

HELMET Plotting capabilities

idaes.surrogate.helmet.Plotting.HelmetSurface(Y=[], Beta=[], show=True, surface=<matplotlib.colors.LinearSegmentedColormap object>)

Plots Helmholtz Surface

idaes.surrogate.helmet.Plotting.molData(fluidData, Dmolecule, RVal)

Shared data about the molecule and ideas gas constant R

idaes.surrogate.helmet.Plotting.plotCP()

Plot isobaric heat capacity

idaes.surrogate.helmet.Plotting.plotCV()

Plot isochoric heat capacity

idaes.surrogate.helmet.Plotting.plotDL()

Plot saturate liquid density

idaes.surrogate.helmet.Plotting.plotDV()

Plot saturated vapor density

idaes.surrogate.helmet.Plotting.plotPV()

Plot vapor pressure

idaes.surrogate.helmet.Plotting.plotPVT()

Plot Pressure-Volume-Temperature data

idaes.surrogate.helmet.Plotting.plotSND()

Plot speed of sound data

idaes.surrogate.helmet.Plotting.sseCP(CP1=[], CP1Vals=[], saveFig=False, show=True, report=False)

Plots and calculates metrics for isobaric heat capacity

idaes.surrogate.helmet.Plotting.sseCV(Y=[], Beta=[], saveFig=False, show=True, report=False)

Plots and metrics for isochoric heat capacity

idaes.surrogate.helmet.Plotting.sseCombo(lstFile=None, plot=False, report=False, surface=<matplotlib.colors.LinearSegmentedColormap object>)

Plot regressed equation and data. Calculates statistical anlaysis metrics

idaes.surrogate.helmet.Plotting.ssePVT(PVT1=[], PVT1Vals=[], saveFig=False, show=True, report=False)

Plots and metrics for Pressure-volume-temperature data

idaes.surrogate.helmet.Plotting.sseSND(SND1=[], SND1Vals=[], saveFig=False, show=True, report=False)

Plots and calculates metrics for speed of sound

idaes.surrogate.helmet.Plotting.viewAnc()

Plots all the ancillary equations for saturated density and vapor pressure

idaes.surrogate.helmet.Plotting.viewData()

View imported data

idaes.surrogate.helmet.parseGAMS module

Parses and prints the solutions of the multiparameter equation of state solution

idaes.surrogate.helmet.parseGAMS.getBetas()

Returns the weights of the basis functions

idaes.surrogate.helmet.parseGAMS.getIndexes()

Returns indexes of the basis function terms

idaes.surrogate.helmet.parseGAMS.parser(filename, num=2)

Parse solution files for the muliparameter equation of state

idaes.surrogate.helmet.parseGAMS.writeEquation(Y, Beta=None)

Write full multiparameter equation

idaes.surrogate.helmet.parseGAMS.writeTerm(index)

Writes the basis function term with the given index