a 7b@slddlmZddlZddlTddlmZddlZddlm Z m Z m Z e drTe ZneZGdd d eZdS) )print_functionN)*)path) plotutilsutilsplatform_specificsc @sXeZdZdZddZddZddZdd Zd d Zd d Z ddZ dddZ dddZ dddZ ddZddZddZdd Zd!d"Zd#d$Zd%d&Zd'd(Zd)d*Zd+d,Zdd-d.Zdd/d0Zdd1d2Zdd4d5Zdd6d7Zdd8d9Zd:d;Zdd?Z d@dAZ!dBdCZ"dDdEZ#dFdGZ$ddHdIZ%ddJdKZ&ddLdMZ'dNdOZ(ddPdQZ)ddSdTZ*ddUdVZ+ddWdXZ,ddYdZZ-dd[d\Z.dd]d^Z/dd_d`Z0ddadbZ1ddcddZ2dedfZ3dgdhZ4didjZ5dkdlZ6ddndoZ7ddsdtZ8dudvZ9ddydzZ:dd|d}Z;dddZdddZ?dddZ@ddZAddZBddZCdddZDdS) thermopackz! 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Defaults to True Tc_initials (array_like): Initial value for pure fluid critical temperatures (K). Negative values will trigger use of SRK values from data base. vc_initials (array_like): Initial value for pure fluid critical volumes (m3/mol). Negative values will trigger use of SRK values from data base. rrN) rzrvrur5rr=rwrxr)rorZ Tc_initialsZ vc_initialsrrZ Tc_initials_cZ vc_initials_crprprqrs*   z'thermopack.redefine_critical_parameterscCsF|t|d}tt|}ttg|j_d|j_|||dS)zUInitialize pure solid Args: scomp (str): Component name r}N)rzr~rrrr;rwrx)roZscompZscomp_cZ scomp_lenrprprq init_solids   zthermopack.init_solidcCsF|t|d}tt|}ttg|j_t|j_|||}|S)zGet component index Args: comp (str): Component name Returns: int: Component FORTRAN index r}) rzr~rrrrKrwrvrx)rocompcomp_ccomp_lenidxrprprq getcompindexs    zthermopack.getcompindexcCsh|d}td|}t|}t|}ttttg|j_d|j_|t||||j d }|S)zGet component name Args: int: Component FORTRAN index Returns: comp (str): Component name r{r|Nr}) rzr~rrvrurLrwrxrr7rr)roindexrrZ comp_len_cZindex_cZcompnamerprprq get_comp_names   zthermopack.get_comp_namecCs8|t|}ttg|j_t|j_|t|}|S)zGet component mole weight (g/mol) Args: comp (int): Component FORTRAN index Returns: float: Component mole weight (g/mol) )rzrvrurCrwr5rxr)rorrZmw_irprprqrs zthermopack.compmoleweightc Cs|t|}ttttttttttttg|j_d|j_td}td}td}td}td}|t|t|t|t|t|t||jS)z Get acentric factor of component i Args: i (int) component FORTRAN index returns: float: acentric factor N) rzrvrur5rDrwrxrr7)roirwZtciZpciZvciZtnbirprprqacentric_factors. zthermopack.acentric_factorc Cst}t}t}t}t}t}t}ttttttttttttttg|j_d|j_|t|t|t|t|t|t|t||j|_|j|_|j|_ |j|_ |j|_ |j|_ |j|_ dS)zkGet phase identifiers used by thermopack Returns: int: Phase int identifiers N)rvrur,rwrxrr7ZTWOPHLIQPHVAPPHZ MINGIBBSPHZSINGLEPHZSOLIDPHZFAKEPH)roZiTWOPHZiLIQPHZiVAPPHZ iMINGIBBSPHZ iSINGLEPHZiSOLIDPHZiFAKEPHrprprqr-&s> zthermopack.get_phase_flagscCsgd}||S)zGet phase type Args: i_phase (int): Phase flag returned by thermopack Returns: str: Phase type )Z TWO_PHASEZLIQUIDZVAPORZ MINIMUM_GIBBSZSINGLEZSOLIDZFAKErp)roZi_phaseZphase_string_listrprprqget_phase_typeKs zthermopack.get_phase_typecCs ||j_dS)zSet minimum temperature in Thermopack. Used to limit search domain for numerical solvers. Args: temp (float): Temperature (K) Nr9r7rotemprprprqset_tminXszthermopack.set_tmincCs |jj}|S)zGet minimum temperature in Thermopack. Used to limit search domain for numerical solvers. Returns: float: Temperature (K) rrrprprqget_tminaszthermopack.get_tmincCs ||j_dS)zGet minimum pressure in Thermopack. Used to limit search domain for numerical solvers. Args: press (float): Pressure (Pa) N)r:r7)ropressrprprqset_pminkszthermopack.set_pminc CsZ|tt}t|} t|} tt||} t|} td} |durP|}ntttd}|durn|}ntttd}|dur|}ntt|d}ttttttttttttttttg|j_d|j_|t| t| | t| t| |||| j f}|dur$||df7}|dur<||df7}|durV|t |f7}|S)a Calculate single-phase specific volume Note that the order of the output match the default order of input for the differentials. Note further that dvdt, dvdp and dvdn only are flags to enable calculation. Args: temp (float): Temperature (K) press (float): Pressure (Pa) x (array_like): Molar composition phase (int): Calcualte root for specified phase dvdt (logical, optional): Calculate molar volume differentials with respect to temperature while pressure and composition are held constant. Defaults to None. dvdp (logical, optional): Calculate molar volume differentials with respect to pressure while temperature and composition are held constant. Defaults to None. dvdn (logical, optional): Calculate molar volume differentials with respect to mol numbers while pressure and temperature are held constant. Defaults to None. Returns: float: Specific volume (m3/mol), and optionally differentials rNr) rzrur5rrvr>rwrxrr7nparray)rorrxphaseZdvdtZdvdpZdvdnrtemp_cpress_cx_cphase_cv_cZdvdt_cZdvdp_cZdvdn_c return_tuplerprprqspecific_volumexsV      zthermopack.specific_volumec CsZ|tt}t|} t|} tt||} t|} td} |durP|}ntttd}|durn|}ntttd}|dur|}ntt|d}ttttttttttttttttg|j_d|j_|t| t| | t| t| |||| j f}|dur$||df7}|dur<||df7}|durV|t |f7}|S)a Calculate single-phase compressibility Note that the order of the output match the default order of input for the differentials. Note further that dzdt, dzdp and dzdn only are flags to enable calculation. Args: temp (float): Temperature (K) press (float): Pressure (Pa) x (array_like): Molar composition phase (int): Calcualte root for specified phase dzdt (logical, optional): Calculate compressibility differentials with respect to temperature while pressure and composition are held constant. Defaults to None. dzdp (logical, optional): Calculate compressibility differentials with respect to pressure while temperature and composition are held constant. Defaults to None. dzdn (logical, optional): Calculate compressibility differentials with respect to mol numbers while pressure and temperature are held constant. Defaults to None. Returns: float: Compressibility (-), and optionally differentials rNr) rzrur5rrvr?rwrxrr7rr)rorrrrZdzdtZdzdpZdzdnrrrrrz_cZdzdt_cZdzdp_cZdzdn_crrprprqrsV      zthermopack.zfacc  CsR|tt} t|} t|} tt||} t|}tt|d}|durX| }ntt|d}|durv| }ntt|d}|dur| }ntt|dd}|durtt}ntttd}tt}| dur| }ntttd}ttttttttttttttttttttttg |j_d|j_|t| t| | t|||||||| t |f}|dur|t |f7}|dur|t |f7}|durt t|t|f}t t|D]6}t t|D]"}|||t||||<qq||f7}|dur6||df7}| durN||df7}|S)a Calculate logarithm of fugacity coefficient given composition, temperature and pressure. Note that the order of the output match the default order of input for the differentials. Note further that dlnfugdt, dlnfugdp, dlnfugdn and ophase only are flags to enable calculation. Args: temp (float): Temperature (K) press (float): Pressure (Pa) x (array_like): Molar composition (.) phase (int): Calcualte root for specified phase dlnfugdt (logical, optional): Calculate fugacity coefficient differentials with respect to temperature while pressure and composition are held constant. Defaults to None. dlnfugdp (logical, optional): Calculate fugacity coefficient differentials with respect to pressure while temperature and composition are held constant. Defaults to None. dlnfugdn (logical, optional): Calculate fugacity coefficient differentials with respect to mol numbers while pressure and temperature are held constant. Defaults to None. ophase (int, optional): Phase flag. Only set when phase=MINGIBBSPH. v (float, optional): Specific volume (m3/mol) Returns: ndarray: fugacity coefficient (-), and optionally differentials rNr) rzrur5rrvr@rwrxrrrzerosrange)rorrrrdlnfugdtdlnfugdpdlnfugdnZophasevrrrrrlnfug_c dlnfugdt_c dlnfugdp_c dlnfugdn_cZophase_cZmetaExtremum_crr dlnfugdn_rrjrprprqrs         $   zthermopack.thermoFc  Cs|tt} t|} t|} tt||} t|} td}|durP| }ntttd}|durn| }ntttd}|dur| }ntt|d}|rtttd}ntttd}ttttttttttttttttttg |j_d|j_|t| t| | t| t||||| |j f}|durR||df7}|durj||df7}|dur|t |f7}|S)ah Calculate specific single-phase enthalpy Note that the order of the output match the default order of input for the differentials. Note further that dhdt, dhdp and dhdn only are flags to enable calculation. Args: temp (float): Temperature (K) press (float): Pressure (Pa) x (array_like): Molar composition phase (int): Calcualte root for specified phase dhdt (logical, optional): Calculate enthalpy differentials with respect to temperature while pressure and composition are held constant. Defaults to None. dhdp (logical, optional): Calculate enthalpy differentials with respect to pressure while temperature and composition are held constant. Defaults to None. dhdn (logical, optional): Calculate enthalpy differentials with respect to mol numbers while pressure and temperature are held constant. Defaults to None. residual (logical, optional): Calculate residual enthalpy. Defaults to False. Returns: float: Specific enthalpy (J/mol), and optionally differentials rNrr) rzrur5rrvrBrwrxrr7rr)rorrrrdhdtdhdpdhdnresidualrrrrrh_cdhdt_cdhdp_cdhdn_c residual_crrprprqr_s`       zthermopack.enthalpyc  Cs|tt} t|} t|} tt||} t|} td}|durP| }ntttd}|durn| }ntttd}|dur| }ntt|d}|rtttd}ntttd}ttttttttttttttttttg |j_d|j_|t| t| | t| t||||| |j f}|durR||df7}|durj||df7}|dur|t |f7}|S)ad Calculate specific single-phase entropy Note that the order of the output match the default order of input for the differentials. Note further that dsdt, dhsp and dsdn only are flags to enable calculation. Args: temp (float): Temperature (K) press (float): Pressure (Pa) x (array_like): Molar composition phase (int): Calcualte root for specified phase dsdt (logical, optional): Calculate entropy differentials with respect to temperature while pressure and composition are held constant. Defaults to None. dsdp (logical, optional): Calculate entropy differentials with respect to pressure while temperature and composition are held constant. Defaults to None. dsdn (logical, optional): Calculate entropy differentials with respect to mol numbers while pressure and temperature are held constant. Defaults to None. residual (logical, optional): Calculate residual entropy. Defaults to False. Returns: float: Specific entropy (J/mol/K), and optionally differentials rNrr) rzrur5rrvrArwrxrr7rr)rorrrrdsdtdsdpdsdnrrrrrrs_cdsdt_cdsdp_cdsdn_crrrprprqrs`       zthermopack.entropyc Cs|tt}t|}t|}td}|dur8|}ntttd}ttttttttg|j_d|j_|t|t|t|||jf} |dur| |df7} | S)a Calculate specific ideal enthalpy Note that the order of the output match the default order of input for the differentials. Note further that dhdt, and dhdp only are flags to enable calculation. Args: temp (float): Temperature (K) j (array_like): Component index dhdt (logical, optional): Calculate ideal enthalpy differentials with respect to temperature while pressure and composition are held constant. Defaults to None. dhdp (logical, optional): Calculate ideal enthalpy differentials with respect to pressure while temperature and composition are held constant. Defaults to None. Returns: float: Specific ideal enthalpy (J/mol), and optionally differentials rNr) rzrur5rvrErwrxrr7) rorrrrrj_crrrrprprqrs.  zthermopack.idealenthalpysinglecCsL|t|}t|}ttttg|j_d|j_|t|t|dS)z Set specific ideal entropy reference value Args: j (integer): Component index s0 (float): Ideal entropy reference (J/mol/K) N)rzrvr5rurGrwrxr)rors0rs0_crprprq!set_ideal_entropy_reference_value#s z,thermopack.set_ideal_entropy_reference_valuecCsN|t|}td}ttttg|j_d|j_|t|t||jS)z Get specific ideal entropy reference value Args: j (integer): Component index Returns: float: Specific ideal entropy (J/mol/K) rN) rzrvr5rurFrwrxrr7)rorrrrprprq!get_ideal_entropy_reference_value7s  z,thermopack.get_ideal_entropy_reference_valuecCsL|t|}t|}ttttg|j_d|j_|t|t|dS)z Set specific ideal enthalpy reference value Args: j (integer): Component index h0 (float): Ideal enthalpy reference (J/mol) N)rzrvr5rurIrwrxr)rorZh0rh0_crprprq"set_ideal_enthalpy_reference_valueOs z-thermopack.set_ideal_enthalpy_reference_valuecCsN|t|}td}ttttg|j_d|j_|t|t||jS)z Get specific ideal enthalpy reference value Args: j (integer): Component index Returns: float: Specific ideal enthalpy (J/mol) rN) rzrvr5rurHrwrxrr7)rorrrrprprq"get_ideal_enthalpy_reference_valuecs  z-thermopack.get_ideal_enthalpy_reference_valuec  Cs|t|} t|} tt||} tt||} tt||} t|}t|}t|}tt}ttttttttttttttttttg |j_t|j_|t| t| | | | t|t|t|| }|S)afCalculate speed of sound for single phase or two phase mixture assuming mechanical, thermal and chemical equilibrium. Args: temp (float): Temperature (K) press (float): Pressure (Pa) x (array_like): Liquid molar composition y (array_like): Gas molar composition z (array_like): Overall molar composition betaV (float): Molar gas phase fraction betaL (float): Molar liquid phase fraction phase (int): Calcualte root for specified phase Returns: float: Speed of sound (m/s) ) rzr5rrvrurJrwrxr)rorrryzZbetaVZbetaLrrrry_crbetaV_cbetaL_crZph_cZsosrprprqr{s@    zthermopack.speed_of_soundcCs0t|}ttg|j_d|j_|t|dS)zjSet tolerance of isobaric-isentalpic (PH) flash Args: tol (float): Tolerance N)r5rurMrwrxr)rotoltol_crprprqset_ph_toleranceszthermopack.set_ph_tolerancec Cs|t|}t|}tt||}tt|d}tt|d}td} td} td} ttttttttttttttttg|j_d|j_|t|t||t| t| t| ||t |} t |} | | | j | j | j fS)aDo isothermal-isobaric (TP) flash Args: temp (float): Temperature (K) press (float): Pressure (Pa) z (array_like): Overall molar composition Returns: x (ndarray): Liquid molar composition y (ndarray): Gas molar composition betaV (float): Molar gas phase fraction betaL (float): Molar liquid phase fraction phase (int): Phase identifier (iTWOPH/iLIQPH/iVAPPH) rrN) rzr5rrvrurNrwrxrrrr7)rorrrrrrrrrrrrrrprprqtwo_phase_tpflashs>    zthermopack.two_phase_tpflashc CsT|t|}tt||}t|}|durBttt|}ntttd}tt|d} tt|d} td} td} td} td}ttttttttttttttttttttg |j_d|j_||t||t| t| | | t|t| t| |j dkr&t dt | }t | }|d||| j | j | j fS)a_Do isentropic-isobaric (SP) flash Args: press (float): Pressure (Pa) z (array_like): Overall molar composition entropy (float): Specific entropy (J/mol/K) temp (float, optional): Initial guess for temperature (K) Returns: temp (float): Temperature (K) x (ndarray): Liquid molar composition y (ndarray): Gas molar composition betaV (float): Molar gas phase fraction betaL (float): Molar liquid phase fraction phase (int): Phase identifier (iTWOPH/iLIQPH/iVAPPH) NrrzPS flash calclualtion failed) rzr5rrurvrOrwrxrr7 Exceptionrr)rorrrrrrrrrrrrrierr_crrrprprqtwo_phase_psflashsR    zthermopack.two_phase_psflashc CsT|t|}tt||}t|}|durBttt|}ntttd}tt|d} tt|d} td} td} td} td}ttttttttttttttttttttg |j_d|j_||t||t| t| | | t|t| t| |j dkr&t dt | }t | }|d||| j | j | j fS)a`Do isenthalpic-isobaric (HP) flash Args: press (float): Pressure (Pa) z (array_like): Overall molar composition enthalpy (float): Specific enthalpy (J/mol) temp (float, optional): Initial guess for temperature (K) Returns: temp (float): Temperature (K) x (ndarray): Liquid molar composition y (ndarray): Gas molar composition betaV (float): Molar gas phase fraction betaL (float): Molar liquid phase fraction phase (int): Phase identifier (iTWOPH/iLIQPH/iVAPPH) NrrzPH flash calclualtion failed) rzr5rrurvrQrwrxrr7rrr)rorrrrrrrrrrrrrrrrrprprqtwo_phase_phflash2sR    zthermopack.two_phase_phflashc Cs\|tt||}t|}t|}|durBttt|} ntttd} |durlttt|} ntttd} tt|d} tt|d} td} td}td}ttttttttttttttttttttg |j_|| | |t| t|| | t|t|t| t | }t | }| d| d||| j |j |j fS)aDo isoenergetic-isochoric (UV) flash Args: press (float): Pressure (Pa) z (array_like): Overall molar composition specific_energy (float): Specific energy (J/mol) specific_volume (float): Specific volume (m3/mol) temp (float, optional): Initial guess for temperature (K) press (float, optional): Initial guess for pressure (Pa) Returns: temp (float): Temperature (K) press (float): Pressure (Pa) x (ndarray): Liquid molar composition y (ndarray): Gas molar composition betaV (float): Molar gas phase fraction betaL (float): Molar liquid phase fraction phase (int): Phase identifier (iTWOPH/iLIQPH/iVAPPH) Nrr) rzr5rrurvrPrwrrrr7)rorZspecific_energyrrrre_crrrrrrrrrrrprprqtwo_phase_uvflashtsP   zthermopack.two_phase_uvflashc Cs|t|}t|}tt||}tt}|}|} |} ttttttttttttg|j_t|j_|t|t|||| | } | S)aLIf only one root exsist for the equation of state the phase type can be determined from either the psedo-critical volume or a volume ratio to the co-volume Args: temp (float): Temperature (K) press (float): Pressure (Pa) Returns: int: Phase int (VAPPH or LIQPH) ) rzr5rrurRrwrvrxr) rorrrrrrrZ temp_comp_cZ press_comp_cZ vb_ratio_crrprprq guess_phases0   zthermopack.guess_phasec CsT|t|}t|}tt||} tt} |dur@| } ntttd} |dur^| } ntttd} | } |dur| }ntt|d}tttd}ttttttttttttttttg|j_t|j_|t|t|| | | | ||}|f}|dur|| df7}|dur6|| df7}|durP|t |f7}|S)a8Calculate pressure given temperature, volume and mol numbers. Args: temp (float): Temperature (K) volume (float): Volume (m3) n (array_like): Mol numbers (mol) dpdt (No type, optional): Flag to activate calculation. Defaults to None. dpdv (No type, optional): Flag to activate calculation. Defaults to None. dpdn (No type, optional): Flag to activate calculation. Defaults to None. Returns: float: Pressure (Pa) Optionally pressure differentials Nrrr) rzr5rrurvrUrwrxrrr)rorvolumenZdpdtZdpdvZdpdnrrn_crZdpdt_cZdpdv_cZd2pdv2_cZdpdn_cZ recalculate_cPrrprprq pressure_tvsV       zthermopack.pressure_tvIRc CsX|t|}t|} td} tt||} tt} |durH| } ntttd} |durf| }ntttd}|dur| }ntt|d}t|}ttttttttttttttttg|j_d|j_ |t |t | | t | | |||| j f}|dur"|| df7}|dur:||df7}|durT|t |f7}|S)aCalculate internal energy given temperature, volume and mol numbers. Args: temp (float): Temperature (K) volume (float): Volume (m3) n (array_like): Mol numbers (mol) dedt (No type, optional): Flag to activate calculation. Defaults to None. dedv (No type, optional): Flag to activate calculation. Defaults to None. dedn (No type, optional): Flag to activate calculation. Defaults to None. property_flag (integer, optional): Calculate residual (R) and/or ideal (I) entropy. Defaults to IR. Returns: float: Energy (J) Optionally energy differentials rNr)rzr5rrurget_contribution_flagrvrSrwrxrr7rr)rorrrZdedtZdedvZdedn property_flagrrrrrZdedt_cZdedv_cZdedn_ccontribution_crrprprqr%sV        zthermopack.internal_energy_tvc CsX|t|}t|} td} tt||} tt} |durH| } ntttd} |durf| }ntttd}|dur| }ntt|d}t|}ttttttttttttttttg|j_d|j_ |t |t | | t | | |||| j f}|dur"|| df7}|dur:||df7}|durT|t |f7}|S)aCalculate entropy given temperature, volume and mol numbers. Args: temp (float): Temperature (K) volume (float): Volume (m3) n (array_like): Mol numbers (mol) dsdt (No type, optional): Flag to activate calculation. Defaults to None. dsdv (No type, optional): Flag to activate calculation. Defaults to None. dsdn (No type, optional): Flag to activate calculation. Defaults to None. property_flag (integer, optional): Calculate residual (R) and/or ideal (I) entropy. Defaults to IR. Returns: float: Entropy (J/K) Optionally entropy differentials rNr)rzr5rrurrrvrTrwrxrr7rr)rorrrrZdsdvrrrrrrrrZdsdv_crrrrprprqrjsV        zthermopack.entropy_tvc CsX|t|}t|} td} tt||} tt} |durH| } ntttd} |durf| }ntttd}|dur| }ntt|d}t|}ttttttttttttttttg|j_d|j_ |t |t | | t | | |||| j f}|dur"|| df7}|dur:||df7}|durT|t |f7}|S)aCalculate enthalpy given temperature, volume and mol numbers. Args: temp (float): Temperature (K) volume (float): Volume (m3) n (array_like): Mol numbers (mol) dhdt (No type, optional): Flag to activate calculation. Defaults to None. dhdv (No type, optional): Flag to activate calculation. Defaults to None. dhdn (No type, optional): Flag to activate calculation. Defaults to None. property_flag (integer, optional): Calculate residual (R) and/or ideal (I) entropy. Defaults to IR. Returns: float: Enthalpy (J) Optionally enthalpy differentials rNr)rzr5rrurrrvrWrwrxrr7rr)rorrrrZdhdvrrrrrrrrZdhdv_crrrrprprqrsV        zthermopack.enthalpy_tvc CsX|t|}t|} td} tt||} tt} |durH| } ntttd} |durf| }ntttd}|dur| }ntt|d}t|}ttttttttttttttttg|j_d|j_ |t |t | | t | | |||| j f}|dur"|| df7}|dur:||df7}|durT|t |f7}|S)aCalculate Helmholtz energy given temperature, volume and mol numbers. Args: temp (float): Temperature (K) volume (float): Volume (m3) n (array_like): Mol numbers (mol) dadt (No type, optional): Flag to activate calculation. Defaults to None. dadv (No type, optional): Flag to activate calculation. Defaults to None. dadn (No type, optional): Flag to activate calculation. Defaults to None. property_flag (integer, optional): Calculate residual (R) and/or ideal (I) entropy. Defaults to IR. Returns: float: Helmholtz energy (J) Optionally energy differentials rNr)rzr5rrurrrvrXrwrxrr7rr)rorrrZdadtZdadvZdadnrrrZa_crrZdadt_cZdadv_cZdadn_crrrprprq helmholtz_tvsV        zthermopack.helmholtz_tvc Cs|t|}t|} tt|d} tt||} tt} |durP| } ntt|d} |durn| }ntt|d}|dur| }ntt|dd}t|}ttttttttttttttttg|j_d|j_ |t |t | | | | |||t | f}|dur0|t | f7}|durJ|t |f7}|durt t|t|f}tt|D]6}tt|D]"}|||t||||<qqv|t |f7}|S)aCalculate chemical potential given temperature, volume and mol numbers. Args: temp (float): Temperature (K) volume (float): Volume (m3) n (array_like): Mol numbers (mol) dmudt (No type, optional): Flag to activate calculation. Defaults to None. dmudv (No type, optional): Flag to activate calculation. Defaults to None. dmudn (No type, optional): Flag to activate calculation. Defaults to None. property_flag (integer, optional): Calculate residual (R) and/or ideal (I) entropy. Defaults to IR. Returns: float: Chemical potential (J/mol) Optionally chemical potential differentials rNr)rzr5rrurrrvrYrwrxrrrrr)rorrrZdmudtZdmudvZdmudnrrrZmu_crrZdmudt_cZdmudv_cZdmudn_crrrrrprprqr8s^        $z thermopack.chemical_potential_tvc Cs|t|}t|}tt|d} tt||} tt} |durP| } ntt|d} |durn| } ntt|d} |dur| }ntt|dd}ttttttttttttttg|j_d|j_|t|t|| | | | |t | f}|dur|t | f7}|dur8|t | f7}|durt t|t|f}t t|D]6}t t|D]"}|||t||||<qtqd||f7}|S)aaCalculate natural logarithm of fugacity given temperature, volume and mol numbers. Args: temp (float): Temperature (K) volume (float): Volume (m3) n (array_like): Mol numbers (mol) dlnphidt (No type, optional): Flag to activate calculation. Defaults to None. dlnphidv (No type, optional): Flag to activate calculation. Defaults to None. dlnphidn (No type, optional): Flag to activate calculation. Defaults to None. Returns: ndarry: Natural logarithm of fugacity Optionally differentials rNr) rzr5rrurVrwrxrrrrr)rorrrZdlnphidtZdlnphidvZdlnphidnrrZlnphi_crrZ dlnphidt_cZ dlnphidv_cZ dlnphidn_crrrrprprq fugacity_tvsX      $ zthermopack.fugacity_tvc CsX|t|}t|} td} tt||} tt} |durH| } ntttd} |durf| }ntttd}|dur| }ntt|d}t|}ttttttttttttttttg|j_d|j_ |t |t | | t | | |||| j f}|dur"|| df7}|dur:||df7}|durT|t |f7}|S)aCalculate entropy given temperature, pressure and mol numbers. Args: temp (float): Temperature (K) volume (float): Volume (m3) n (array_like): Mol numbers (mol) dsdt (No type, optional): Flag to activate calculation. Defaults to None. dsdp (No type, optional): Flag to activate calculation. Defaults to None. dsdn (No type, optional): Flag to activate calculation. Defaults to None. property_flag (integer, optional): Calculate residual (R) and/or ideal (I) entropy. Defaults to IR. Returns: float: Entropy (J/K) Optionally entropy differentials rNr)rzr5rrurrrvrZrwrxrr7rr)rorrrrrrrrrrrrrrrrrrprprqrsV        zthermopack.entropy_tvpc CsX|t|}t|} td} tt||} tt} |durH| } ntttd} |durf| }ntttd}|dur| }ntt|d}t|}ttttttttttttttttg|j_d|j_ |t |t | | t | | |||| j f}|dur"|| df7}|dur:||df7}|durT|t |f7}|S)aCalculate enthalpy given temperature, volume and mol numbers. Args: temp (float): Temperature (K) volume (float): Volume (m3) n (array_like): Mol numbers (mol) dhdt (No type, optional): Flag to activate calculation. Defaults to None. dhdp (No type, optional): Flag to activate calculation. Defaults to None. dhdn (No type, optional): Flag to activate calculation. Defaults to None. property_flag (integer, optional): Calculate residual (R) and/or ideal (I) entropy. Defaults to IR. Returns: float: Enthalpy (J) Optionally enthalpy differentials rNr)rzr5rrurrrvr\rwrxrr7rr)rorrrrrrrrrrrrrrrrrrprprqr sV        zthermopack.enthalpy_tvpc Cs|tt}t|} t|} tt||} tt|d} |durP|} ntt|d} |durn|}ntt|d}|dur|}ntt|dd}ttttttttttttttg|j_d|j_|t| t| | | | ||t | f}|dur|t | f7}|dur8|t |f7}|durt t|t|f}t t|D]6}t t|D]"}|||t||||<qtqd||f7}|S)aD Calculate logarithm of fugacity coefficient given molar numbers, temperature and pressure. Note that the order of the output match the default order of input for the differentials. Note further that dlnfugdt, dlnfugdp, dlnfugdn and ophase only are flags to enable calculation. Args: temp (float): Temperature (K) v (float): Volume (m3) n (array_like): Molar numbers (mol) dlnfugdt (logical, optional): Calculate fugacity coefficient differentials with respect to temperature while pressure and composition are held constant. Defaults to None. dlnfugdp (logical, optional): Calculate fugacity coefficient differentials with respect to pressure while temperature and composition are held constant. Defaults to None. dlnfugdn (logical, optional): Calculate fugacity coefficient differentials with respect to mol numbers while pressure and temperature are held constant. Defaults to None. Returns: ndarray: fugacity coefficient (-), and optionally differentials rNr) rzrur5rr[rwrxrrrrr)rorrrrrrrrrvol_crrrrrrrrrrprprqrQsX      $ zthermopack.thermo_tvpc Cs|t|}tt|d}tt||}td}ttttttttg|j_t|j_|t|||t|}t |}|j dkrt d||fS)aICalculate bubble temperature given pressure and composition Args: press (float): Pressure (Pa) z (array_like): Composition (-) Raises: Exception: Faild to calculate Returns: float: Temperature (K) ndarray: Incipient phase composition rrz&bubble_temperature calclualtion failed) rzr5rrvrur]rwrxrrrr7r) rorrrrrrrrrprprqbubble_temperatures(   zthermopack.bubble_temperaturec Cs|t|}tt|d}tt||}td}ttttttttg|j_t|j_|t|||t|}t |}|j dkrt d||fS)aHCalculate bubble pressure given temperature and composition Args: temp (float): Temperature (K) z (array_like): Composition (-) Raises: Exception: Faild to calculate Returns: float: Pressure (Pa) ndarray: Incipient phase composition rr#bubble_pressure calclualtion failed) rzr5rrvrur^rwrxrrrr7r) rorrrrrrrrrprprqbubble_pressures(   zthermopack.bubble_pressurec Cs|t|}tt|d}tt||}td}ttttttttg|j_t|j_|t|||t|}t |}|j dkrt d||fS)aRCalculate dew temperature given pressure and composition Args: temp (float): Pressure (Pa) z (float): Compositon (-) Raises: Exception: Not able to solve for dew point Returns: float : Temperature (K) ndarray : Incipient phase composition (-) rrz#dew_temperature calclualtion failed) rzr5rrvrur_rwrxrrrr7r) rorrrrrrrrrprprqdew_temperatures(   zthermopack.dew_temperaturec Cs|t|}tt|d}tt||}td}ttttttttg|j_t|j_|t|||t|}t |}|j dkrt d||fS)aRCalculate dew pressure given temperature and composition Args: temp (float): Temperature (K) z (float): Compositon (-) Raises: Exception: Not able to solve for dew point Returns: float : Pressure (Pa) ndarray : Incipient phase composition (-) rrr) rzr5rrvrur`rwrxrrrr7r) rorrrrrrrrrprprq dew_pressure s(   zthermopack.dew_pressure8lAc#Cs|d}tt||}td} t|} td} td} t|} t|}t|d}t|d}t|t|d}t|d}td}tt}|}|}|dur|}nttt|}tt}|dur|}nttt|}ttttttttttttttttttttttttttttttttttg|j_d|j_||t| t| t| t| t| t|||||t||||||t |d|j }t |d|j }||f}|rt |dkrt d|j }t d|j }t |}t|j D]} || || <|| || d<|| || <|| || d<||| || ||j\|| <||| || ||j\|| d<q|||f}n`t |}!t|j D]@} || dkr|j}"n|j}"||| || ||"\|!| <q||!f7}|S) aGet the phase-envelope Args: initial_pressure (float): Start mapping form dew point at initial pressure (Pa). z (array_like): Composition (-) maximum_pressure (float , optional): Exit on maximum pressure (Pa). Defaults to 1.5e7. minimum_temperature (float , optional): Exit on minimum pressure (Pa). Defaults to None. step_size (float , optional): Tune step size of envelope trace. Defaults to None. calc_v (bool, optional): Calculate specifc volume of saturated phase? Defaults to False Returns: ndarray: Temperature values (K) ndarray: Pressure values (Pa) ndarray (optional): Specific volume (m3/mol) rrg?rNrg?)rzr5rrvrurarwrxrrrr7ZamaxrZ zeros_likerrrr)#roinitial_pressurermaximum_pressureminimum_temperatureZ step_sizeZcalc_vnmaxrrrZspec_cZ beta_in_c max_press_cnmax_cZTa_cZPa_cZKi_cZbeta_crrZ criconden_cZcrit_cZds_cZexitOnTriplePoint_cZtme_ct_valsp_valsrZ t_vals_singleZ p_vals_singleZ v_vals_singlerv_valsrrprprqget_envelope_twophase. s            z thermopack.get_envelope_twophasej@~jth?{Gz?c%Cs|d}t|}td}td} td} t|} t|} t|} t|}d}t|d}tt|}t|dd}tdd}td}tttttttttttttttttttttttttg |j_ d |j_ |t |t | t | t |t | t | |t |||t |t | | |d}|d}|d }|dkrt |}t |}t |}t|D]>}||d||<||dd||<||dd ||<qv|||f}nd }|dkrFt |}t |}t |}t|D]B}||dd||<||dd ||<||dd ||<q|||f} nd } |dkrt |}!t |}"t |}#t|D]B}||dd|!|<||dd|"|<||dd|#|<qz|!|"|#f}$nd }$|| |$fS)aSCalculate binary three phase envelope Args: temp (float): Temperature (K) maximum_pressure (float, optional): Exit on maximum pressure (Pa). Defaults to 1.5e7. minimum_pressure (float, optional): Exit on minimum pressure (Pa). Defaults to 1.0e5. maximum_dz (float, optional): [description]. Defaults to 0.003. maximum_dlns (float, optional): [description]. Defaults to 0.01. Returns: tuple of arrays: LLE, L1VE, L2VE LLE : Liquid 1 - Liquid 2 Equilibrium LLE[0] : Liquid 1 composition (mole fraction of component 1) LLE[1] : Liquid 2 composition (mole fraction of component 1) LLE[2] : Pressure [Pa] L1VE : Liquid 1 - Vapour Equilibrium L1VE[0] : Bubble line composition (mole fraction of component 1) L1VE[1] : Dew line composition (mole fraction of component 1) L1VE[2] : Pressure [Pa] L2VE : Liquid 2 - Vapour Equilibrium L2VE[0] : Bubble line composition (mole fraction of component 1) L2VE[1] : Dew line composition (mole fraction of component 1) L2VE[2] : Pressure [Pa] If one or more of the equilibria are not found the corresponding tuple is (None, None, None) i'rrzbinaryVLLE.datr} rNr)NNNr )rzr5rvr~rrrrurbrwrxrrrr)%rorrminimum_pressureZ maximum_dzZ maximum_dlnsrr min_temp_cZispec_crr min_press_cZdz_max_cZ dlns_max_cfilename filename_c filename_lenZres_cZnres_cZwsf_cZnLLEZnL1VEZnL2VEZxLLEZwLLEZpLLErZLLEZxL1VEZwL1VEZpL1VEZL1VEZxL2VEZwL2VEZpL2VEZL2VErprprqget_binary_pxy s"                     zthermopack.get_binary_pxycCs\d}td|}t|}t|}ttttg|j_d|j_|t||||j d}|S)zGet error description for binary plot error Args: i_term (int): binary plot error identifyer Returns: str: Error message 2r|Nr}) r~rrvrurdrwrxrr7r)roZi_termZ message_lenZ message_ci_term_cmessagerprprqr" s    zthermopack.get_bp_termb@@@c Cs|t|}t|}t|}t|} t|r2dnd} d} t| d} tt| } td}ttttttttttttttg|j_ d|j_ |t |t |t | | t |t |t | | |j dks| |j }t|t| S)aCalculate global binary phase envelope Args: maximum_pressure (float, optional): Exit on maximum pressure (Pa). Defaults to 1.5e7. minimum_pressure (float, optional): Exit on minimum pressure (Pa). Defaults to 1.0e5. minimum_temperature (float, optional): Terminate phase line traceing at minimum temperature. Defaults to 150.0 K. maximum_temperature (float, optional): Terminate phase line traceing at maximum temperature. Defaults to 500.0 K. include_azeotropes (bool, optional): Include azeotropic lines. Defaults to False. Returns: tuple of arrays rrzglobal_binary.datr}N)rzr5rvr~rrrrurcrwrxrr7r"printrZget_globa_binary_data)rorrrmaximum_temperatureZinclude_azeotropesrrZ max_temp_crZ az_bool_crrrrrrprprqr!: sB     zthermopack.global_binary_plot@e@c Cs|tt||}td}t|}t|} d} t| d} tt| } td} t|r`dnd}|}||t tt tt tt tt ttt ttg|j _ d|j _ | |t |t |t | t | | t || ||t| S)aCalculate phase envelope including solid lines Args: initial_pressure (float): Start mapping from initial pressure (Pa). z (array_like): Composition (-) maximum_pressure (float , optional): Exit on maximum pressure (Pa). Defaults to 1.5e7. calc_esv (bool, optional): Calculate specifc volume of saturated phase? Defaults to False Returns: tuple of arrays rzsolid_envelope.datr}rrN)rzr5rr~rrrvrrrurerwrxrrZget_solid_envelope_data)rorrrrZcalc_esvrrrrrrrZi_spec_cZ esv_bool_cZmin_trprprqsolid_envelope_plotr sB     zthermopack.solid_envelope_plotdc CsH|t|}t|}t|}tt||} t|d} t|d} t|d} t|d} t|}td}ttttttttttttttttttttg |j_d|j_|t|t|t|| t|| | | | t| t | d|j }t | d|j }t | d|j }t | d|j }||||fS)aGet iso-therm at specified temperature Args: temp (float): Temperature (K) z (array_like): Composition (-) minimum_pressure (float, optional): Map to minimum pressure. Defaults to 1.0e5. (Pa) maximum_pressure (float, optional): Map to maximum pressure. Defaults to 1.5e7. (Pa) nmax (int, optional): Maximum number of points on iso-therm. Defaults to 100. Returns: Multiple numpy arrays. rrN) rzr5rrvrurfrwrxrrrr7)rorrrrrrr:maximum_pressure_crva_cpa_csa_cha_crna_crrs_valsh_valsrprprq get_isotherm sN       zthermopack.get_isothermi@c CsH|t|}t|}t|}tt||} t|d} t|d} t|d} t|d} t|}td}ttttttttttttttttttttg |j_d|j_|t|t|t|| t|| | | | t| t | d|j }t | d|j }t | d|j }t | d|j }||||fS)aGet isobar at specified pressure. Args: press (float): Pressure (Pa) z (array_like): Composition (-) minimum_temperature (float, optional): Minimum temperature. Defaults to 200.0. (K) maximum_temperature (float, optional): Maximum temperature. Defaults to 500.0. (K) nmax (int, optional): Maximum number of points on iso-bar. Defaults to 100. Returns: Multiple numpy arrays. rrN) rzr5rrvrurgrwrxrrrr7)rorrrrrrr9maximum_temperature_crr"ta_cr$r%rr&rrr'r(rprprq get_isobar sN       zthermopack.get_isobarcCsp|t|}t|} t|} t|} t|} tt||} t|d}t|d}t|d}t|d}t|}td}ttttttttttttttttttttttttg |j_d|j_|t|t| t| t| t| | t|||||t| t |d|j }t |d|j }t |d|j }t |d|j }||||fS)aGet isenthalpy given specified enthalpy. Args: enthalpy (float): Enthalpy (J/mol) z (array_like): Composition (-) minimum_pressure (float, optional): Minimum pressure. Defaults to 1.0e5. (Pa) maximum_pressure (float, optional): Maximum pressure. Defaults to 1.5e7. (Pa) minimum_temperature (float, optional): Minimum temperature. Defaults to 200.0. (K) maximum_temperature (float, optional): Maximum temperature. Defaults to 500.0. (K) nmax (int, optional): Maximum number of points on isenthalp. Defaults to 100. Returns: Multiple numpy arrays. rrN) rzr5rrvrurhrwrxrrrr7)rorrrrrrrZ enthalpy_cr:r!r9r+rr"r,r$r#rr&rrr'rrprprq get_isenthalp$ sZ       zthermopack.get_isenthalpcCsp|t|}t|} t|} t|} t|} tt||} t|d}t|d}t|d}t|d}t|}td}ttttttttttttttttttttttttg |j_d|j_|t|t| t| t| t| | t|||||t| t |d|j }t |d|j }t |d|j }t |d|j }||||fS)aGet isentrope at specified entropy. Args: entropy (float): Entropy (J/mol/K) z (array_like): Composition (-) minimum_pressure (float, optional): Minimum pressure. Defaults to 1.0e5. (Pa) maximum_pressure (float, optional): Maximum pressure. Defaults to 1.5e7. (Pa) minimum_temperature (float, optional): Minimum temperature. Defaults to 200.0. (K) maximum_temperature (float, optional): Maximum temperature. Defaults to 500.0. (K) nmax (int, optional): Maximum number of points on isentrope. Defaults to 100. Returns: Multiple numpy arrays. rrN) rzr5rrvrurirwrxrrrr7)rorrrrrrrZ entropy_cr:r!r9r+rr"r,r%r#rr&rrr(rrprprq get_isentropek sZ       zthermopack.get_isentroperHz>c Cs|t|}t|}tt||}td}td} t|} ttttttttttttg|j_d|j_|t|t||t|t| t| |j dkrt d|j |j | j fS)a(Calculate critical point in variables T and V Args: n (array_like): Mol numbers (mol) temp (float, optional): Initial guess for temperature (K). Defaults to 0.0. v (float, optional): Initial guess for volume (m3). Defaults to 0.0. tol (float, optional): Error tolerance (-). Defaults to 1.0e-8. Raises: Exception: Failure to solve for critcal point Returns: float: Temperature (K) float: Volume (m3) float: Pressure (Pa) rrNzcritical calclualtion failed) rzr5rrvrurjrwrxrr7r) rorrrrrrrrZP_crrprprqr# s2  zthermopack.criticalcCs|ttt|}tt||}td}td}ttttttttg|j_d|j_|||t|t||j|jfS)aDCalculate (composition-dependent) virial coefficients B and C, defined as P/RT = rho + B*rho**2 + C*rho**3 + O(rho**4) as rho->0. Args: temp (float): Temperature n (array_like): Mol numbers (mol) Returns: float: B (m3/mol) float: C (m6/mol2) rN) rzrur5rrkrwrxrr7)rorrrrZB_cZC_crprprqvirial_coeffcients s" zthermopack.virial_coeffcientscCs|ttt|}t|jdd}ttttg|j_d|j_|||t|j|jf}t |jD].}t |jD]}||||j|||<q|qn|S)a@Calculate composition-independent virial coefficients B, defined as P = RT*rho + B*rho**2 + C*rho**3 + O(rho**4) as rho->0. Including cross coefficients. Args: temp (float): Temperature (K) Returns: ndarray: B - Second virial coefficient matrix (m3/mol) rrN) rzrur5r8rlrwrxrrr)rorrZbmat_cZbmatrrrprprqsecond_virial_matrix s  zthermopack.second_virial_matrixcCs||jdksJttt|}t|jdd}ttttg|j_d|j_|||t|j|jf}t |jD].}t |jD]}||||j|||<qq||S)awCalculate composition-independent virial coefficients C, defined as P = RT*rho + B*rho**2 + C*rho**3 + O(rho**4) as rho->0. Including cross coefficients Currently the code only support binary mixtures Args: temp (float): Temperature (K) Returns: ndarray: C - Third virial coefficient matrix (m6/mol2) rrN) rzr8rur5rmrwrxrrr)rorrZcmat_cZcmatrrrprprqbinary_third_virial_matrix# s  z%thermopack.binary_third_virial_matrixrc Cs|tt||}t|}t|d}t|d}t|d}td}td} ttttttttttttttg|j_d|j_|||||t|t| t||j dkrt dt |d| j } t |d| j } t |d| j } | | | fS)a!Calculate Joule-Thompson inversion curve Args: temp (float): Temperature (K) nmax (int): Array size Returns: ndarray: temp - Temperature (K) ndarray: press - Pressure (Pa) ndarray: vol - Volume (m3/mol) rrNz-Joule-Thompson inversion curve mapping failed) rzr5rrvrurnrwrxrr7rrr) rorrrrrrrrrrrrrprprqr$F s>     z#thermopack.joule_thompson_inversion) NNNrrrNNNN)r)TNN)NNN)NNN)NNNNN)NNNF)NNNF)N)N)N)NN)NNN)NNNr)NNNr)NNNr)NNNr)NNNr)NNN)NNNr)NNNr)NNN)rNNF)rrrr )rrrrF)rrF)rrr )r*rr )rrr*rr )rrr*rr )rrr0)r)E__name__ __module__ __qualname____doc__rrrtrzrrrr/rrrrrrrrr-rrrrrrrrrrrrrrrrrrrrrrrrrrrrrr rrrrrrrr"r!rr)r-r.r/r#r1r2r3r$rprprprqr s*   &!%    D D _ M L +8 3 A B D* C E E E D I G E D I%%%% v } 8 ; @ @ J K 1#r ) __future__rsysctypesosrZnumpyrrrrZgcc_major_version_greater_thanc_size_trrvobjectr rprprprqs