Doxygen update -> no real changes.
Working on doxygen docs and SAND report and validation for EQ3 import.
This commit is contained in:
Harry Moffat
parent
0d846144f0
commit
54988b2b5f
6 changed files with 339 additions and 220 deletions
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@ -179,13 +179,19 @@ namespace Cantera {
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*/
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void addElement(const XML_Node& e);
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//! Adde an element, checking for uniqueness
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//! Add an element, checking for uniqueness
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/*!
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* The uniqueness is checked by comparing the string symbol. If
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* not unique, nothing is done.
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*
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* @param symbol String symbol of the element
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* @param weight Atomic weight of the element (kg kmol-1).
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* @param atomicNumber Atomic number of the element (unitless)
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* @param entropy298 Entropy of the element at 298 K and 1 bar
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* in its most stable form. The default is
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* the value ENTROPY298_UNKNOWN, which is
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* interpreted as an unknown, and if used
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* will cause Cantera to throw an error.
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*/
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void addUniqueElement(const std::string& symbol, doublereal weight,
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int atomicNumber = 0,
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@ -154,16 +154,16 @@ namespace Cantera {
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doublereal
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PDSS_HKFT::enthalpy_mole() const {
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// Ok we may change this evaluation method in the future.
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double GG = gibbs_mole();
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double SS = entropy_mole();
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double h = GG + m_temp * SS;
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doublereal GG = gibbs_mole();
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doublereal SS = entropy_mole();
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doublereal h = GG + m_temp * SS;
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return h;
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}
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doublereal
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PDSS_HKFT::enthalpy_RT() const {
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double hh = enthalpy_mole();
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double RT = GasConstant * m_temp;
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doublereal hh = enthalpy_mole();
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doublereal RT = GasConstant * m_temp;
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return hh / RT;
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}
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@ -173,8 +173,8 @@ namespace Cantera {
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*/
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doublereal
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PDSS_HKFT::intEnergy_mole() const {
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double hh = enthalpy_RT();
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double mv = molarVolume();
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doublereal hh = enthalpy_RT();
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doublereal mv = molarVolume();
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return (hh - mv * m_pres);
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}
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@ -184,7 +184,7 @@ namespace Cantera {
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*/
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doublereal
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PDSS_HKFT::entropy_mole() const {
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double delS = deltaS();
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doublereal delS = deltaS();
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return (m_Entrop_tr_pr * 1.0E3 * 4.184 + delS);
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}
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@ -193,7 +193,7 @@ namespace Cantera {
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* J kmol-1
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*/
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doublereal PDSS_HKFT::gibbs_mole() const {
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double delG = deltaG();
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doublereal delG = deltaG();
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return (m_Mu0_tr_pr + delG);
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}
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@ -203,56 +203,56 @@ namespace Cantera {
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*/
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doublereal PDSS_HKFT::cp_mole() const {
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double pbar = m_pres * 1.0E-5;
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double c1term = m_c1;
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doublereal pbar = m_pres * 1.0E-5;
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doublereal c1term = m_c1;
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double c2term = m_c2 / (m_temp - 228.) / (m_temp - 228.);
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doublereal c2term = m_c2 / (m_temp - 228.) / (m_temp - 228.);
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double a3term = m_a3 / (m_temp - 228.) / (m_temp - 228.) / (m_temp - 228.) * 2.0 * m_temp * (m_pres - OneAtm);
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doublereal a3term = m_a3 / (m_temp - 228.) / (m_temp - 228.) / (m_temp - 228.) * 2.0 * m_temp * (m_pres - OneAtm);
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double a4term = m_a4 / (m_temp - 228.) / (m_temp - 228.) / (m_temp - 228.) * 2.0 * m_temp
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doublereal a4term = m_a4 / (m_temp - 228.) / (m_temp - 228.) / (m_temp - 228.) * 2.0 * m_temp
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* log((2600. + pbar)/(2600. + m_presR_bar));
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double nu = 166027;
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double r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
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doublereal nu = 166027;
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doublereal r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
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double gval = gstar(m_temp, m_pres, 0);
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doublereal gval = gstar(m_temp, m_pres, 0);
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double dgvaldT = gstar(m_temp, m_pres, 1);
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double d2gvaldT2 = gstar(m_temp, m_pres, 2);
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doublereal dgvaldT = gstar(m_temp, m_pres, 1);
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doublereal d2gvaldT2 = gstar(m_temp, m_pres, 2);
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double r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
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double dr_e_jdT = fabs(m_charge_j) * dgvaldT;
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doublereal r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
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doublereal dr_e_jdT = fabs(m_charge_j) * dgvaldT;
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double omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) );
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doublereal omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) );
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double domega_jdT = - 2.0 * nu * (m_charge_j * m_charge_j * m_charge_j * m_charge_j / (r_e_j * r_e_j* r_e_j)
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doublereal domega_jdT = - 2.0 * nu * (m_charge_j * m_charge_j * m_charge_j * m_charge_j / (r_e_j * r_e_j* r_e_j)
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- m_charge_j / (3.082 + gval) / (3.082 + gval) / (3.082 + gval)) * dgvaldT * dgvaldT
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- nu * (m_charge_j * m_charge_j * fabs(m_charge_j) / (r_e_j * r_e_j)
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- m_charge_j / (3.082 + gval) / (3.082 + gval)) * d2gvaldT2;
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double d2omega_jdT2 = nu * (m_charge_j * m_charge_j / (r_e_j * r_e_j) * dr_e_jdT)
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doublereal d2omega_jdT2 = nu * (m_charge_j * m_charge_j / (r_e_j * r_e_j) * dr_e_jdT)
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+ nu * m_charge_j / (3.082 + gval) / (3.082 + gval) * dgvaldT;
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double relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0);
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double drelepsilondT = m_waterProps->relEpsilon(m_temp, m_pres, 1);
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doublereal relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0);
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doublereal drelepsilondT = m_waterProps->relEpsilon(m_temp, m_pres, 1);
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double Y = drelepsilondT / (relepsilon * relepsilon);
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doublereal Y = drelepsilondT / (relepsilon * relepsilon);
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double d2relepsilondT2 = m_waterProps->relEpsilon(m_temp, m_pres, 2);
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doublereal d2relepsilondT2 = m_waterProps->relEpsilon(m_temp, m_pres, 2);
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double X = d2relepsilondT2 / (relepsilon* relepsilon) - 2.0 * relepsilon * Y * Y;
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doublereal X = d2relepsilondT2 / (relepsilon* relepsilon) - 2.0 * relepsilon * Y * Y;
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double Z = -1.0 / relepsilon;
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doublereal Z = -1.0 / relepsilon;
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double yterm = 2.0 * m_temp * Y * domega_jdT;
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doublereal yterm = 2.0 * m_temp * Y * domega_jdT;
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double xterm = omega_j * m_temp * X;
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doublereal xterm = omega_j * m_temp * X;
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double otterm = m_temp * d2omega_jdT2 * (Z + 1.0);
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doublereal otterm = m_temp * d2omega_jdT2 * (Z + 1.0);
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double Cp_calgmol = c1term + c2term + a3term + a4term + yterm + xterm + otterm;
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doublereal Cp_calgmol = c1term + c2term + a3term + a4term + yterm + xterm + otterm;
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// Convert to Joules / kmol
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doublereal Cp = Cp_calgmol * 1.0E3 * 4.184;
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@ -272,97 +272,97 @@ namespace Cantera {
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doublereal
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PDSS_HKFT::molarVolume() const {
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// double pbar = m_pres * 1.0E-5;
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// doublereal pbar = m_pres * 1.0E-5;
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double a1term = m_a1 * 1.0E-5;
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doublereal a1term = m_a1 * 1.0E-5;
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double a2term = m_a2 / (2600.E5 + m_pres);
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doublereal a2term = m_a2 / (2600.E5 + m_pres);
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double a3term = m_a3 * 1.0E-5/ (m_temp - 228.);
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doublereal a3term = m_a3 * 1.0E-5/ (m_temp - 228.);
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double a4term = m_a4 / (m_temp - 228.) / (2600.E5 + m_pres);
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doublereal a4term = m_a4 / (m_temp - 228.) / (2600.E5 + m_pres);
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double nu = 166027.;
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double r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
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doublereal nu = 166027.;
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doublereal r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
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double gval = gstar(m_temp, m_pres, 0);
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double dgvaldP = gstar(m_temp, m_pres, 3);
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doublereal gval = gstar(m_temp, m_pres, 0);
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doublereal dgvaldP = gstar(m_temp, m_pres, 3);
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double r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
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doublereal r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
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double omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) );
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doublereal omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) );
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double relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0);
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doublereal relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0);
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double dr_e_jdP = fabs(m_charge_j) * dgvaldP;
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doublereal dr_e_jdP = fabs(m_charge_j) * dgvaldP;
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double domega_jdP = - nu * (m_charge_j * m_charge_j / (r_e_j * r_e_j) * dr_e_jdP)
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doublereal domega_jdP = - nu * (m_charge_j * m_charge_j / (r_e_j * r_e_j) * dr_e_jdP)
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+ nu * m_charge_j / (3.082 + gval) / (3.082 + gval) * dgvaldP;
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double drelepsilondP = m_waterProps->relEpsilon(m_temp, m_pres, 3);
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doublereal drelepsilondP = m_waterProps->relEpsilon(m_temp, m_pres, 3);
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double Q = drelepsilondP / (relepsilon * relepsilon);
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doublereal Q = drelepsilondP / (relepsilon * relepsilon);
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double Z = -1.0 / relepsilon;
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doublereal Z = -1.0 / relepsilon;
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double wterm = - domega_jdP * (Z + 1.0);
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doublereal wterm = - domega_jdP * (Z + 1.0);
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double qterm = - omega_j * Q;
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doublereal qterm = - omega_j * Q;
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double molVol_calgmolPascal = a1term + a2term + a3term + a4term + wterm + qterm;
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doublereal molVol_calgmolPascal = a1term + a2term + a3term + a4term + wterm + qterm;
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// Convert to m**3 / kmol
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double molVol = molVol_calgmolPascal * 4.184 * 1.0E3;
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doublereal molVol = molVol_calgmolPascal * 4.184 * 1.0E3;
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return molVol;
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}
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doublereal
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PDSS_HKFT::density() const {
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double val = molarVolume();
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doublereal val = molarVolume();
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return (m_mw/val);
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}
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doublereal
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PDSS_HKFT::gibbs_RT_ref() const {
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double m_psave = m_pres;
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doublereal m_psave = m_pres;
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m_pres = OneAtm;
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double ee = gibbs_RT();
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doublereal ee = gibbs_RT();
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m_pres = m_psave;
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return ee;
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}
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doublereal
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PDSS_HKFT::enthalpy_RT_ref() const {
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double m_psave = m_pres;
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doublereal m_psave = m_pres;
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m_pres = OneAtm;
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double hh = enthalpy_RT();
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doublereal hh = enthalpy_RT();
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m_pres = m_psave;
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return hh;
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}
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doublereal
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PDSS_HKFT::entropy_R_ref() const {
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double m_psave = m_pres;
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doublereal m_psave = m_pres;
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m_pres = OneAtm;
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double ee = entropy_R();
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doublereal ee = entropy_R();
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m_pres = m_psave;
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return ee;
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}
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doublereal
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PDSS_HKFT::cp_R_ref() const {
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double m_psave = m_pres;
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doublereal m_psave = m_pres;
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m_pres = OneAtm;
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double ee = cp_R();
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doublereal ee = cp_R();
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m_pres = m_psave;
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return ee;
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}
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doublereal
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PDSS_HKFT::molarVolume_ref() const {
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double m_psave = m_pres;
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doublereal m_psave = m_pres;
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m_pres = OneAtm;
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double ee = molarVolume();
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doublereal ee = molarVolume();
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m_pres = m_psave;
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return ee;
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}
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@ -426,15 +426,15 @@ namespace Cantera {
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*/
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m_temp = 273.15 + 25.;
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m_pres = OneAtm;
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double relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0);
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doublereal relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0);
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m_waterSS->setState_TP(m_temp, m_pres);
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m_densWaterSS = m_waterSS->density();
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m_Z_pr_tr = -1.0 / relepsilon;
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//double m_Z_pr_tr = -0.0127803;
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//doublereal m_Z_pr_tr = -0.0127803;
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//printf("m_Z_pr_tr = %20.10g\n", m_Z_pr_tr );
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double drelepsilondT = m_waterProps->relEpsilon(m_temp, m_pres, 1);
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//double m_Y_pr_tr = -5.799E-5;
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doublereal drelepsilondT = m_waterProps->relEpsilon(m_temp, m_pres, 1);
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//doublereal m_Y_pr_tr = -5.799E-5;
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m_Y_pr_tr = drelepsilondT / (relepsilon * relepsilon);
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//printf("m_Y_pr_tr = %20.10g\n", m_Y_pr_tr );
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@ -447,9 +447,9 @@ namespace Cantera {
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//! Ok, we have mu. Let's check it against the input value
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// of DH_F to see that we have some internal consistency
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double Hcalc = m_Mu0_tr_pr + 298.15 * (m_Entrop_tr_pr * 1.0E3 * 4.184);
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doublereal Hcalc = m_Mu0_tr_pr + 298.15 * (m_Entrop_tr_pr * 1.0E3 * 4.184);
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double DHjmol = m_deltaH_formation_tr_pr * 1.0E3 * 4.184;
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doublereal DHjmol = m_deltaH_formation_tr_pr * 1.0E3 * 4.184;
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// If the discrepency is greater than 100 cal gmol-1, print
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// an error and exit.
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@ -458,15 +458,15 @@ namespace Cantera {
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"DHjmol is not consistent with G and S" +
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fp2str(Hcalc) + " vs " + fp2str(DHjmol));
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}
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double nu = 166027;
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double r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
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doublereal nu = 166027;
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doublereal r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
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double gval = gstar(m_temp, m_pres, 0);
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doublereal gval = gstar(m_temp, m_pres, 0);
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double dgvaldT = gstar(m_temp, m_pres, 1);
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doublereal dgvaldT = gstar(m_temp, m_pres, 1);
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double r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
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double dr_e_jdT = fabs(m_charge_j) * dgvaldT;
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doublereal r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
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doublereal dr_e_jdT = fabs(m_charge_j) * dgvaldT;
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m_domega_jdT_prtr = - nu * (m_charge_j * m_charge_j / (r_e_j * r_e_j) * dr_e_jdT)
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@ -526,21 +526,21 @@ namespace Cantera {
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}
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if (hh->hasChild("DG0_f_Pr_Tr")) {
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double val = getFloat(*hh, "DG0_f_Pr_Tr");
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doublereal val = getFloat(*hh, "DG0_f_Pr_Tr");
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m_deltaG_formation_tr_pr = val;
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} else {
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throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing DG0_f_Pr_Tr field");
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}
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if (hh->hasChild("DH0_f_Pr_Tr")) {
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double val = getFloat(*hh, "DH0_f_Pr_Tr");
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doublereal val = getFloat(*hh, "DH0_f_Pr_Tr");
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m_deltaH_formation_tr_pr = val;
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} else {
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throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing DH0_f_Pr_Tr field");
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}
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if (hh->hasChild("S0_Pr_Tr")) {
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double val = getFloat(*hh, "S0_Pr_Tr");
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doublereal val = getFloat(*hh, "S0_Pr_Tr");
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m_Entrop_tr_pr= val;
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} else {
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||||
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing S0_Pr_Tr field");
|
||||
|
|
@ -558,44 +558,44 @@ namespace Cantera {
|
|||
+ speciesNode.name());
|
||||
}
|
||||
if (ss->hasChild("a1")) {
|
||||
double val = getFloat(*ss, "a1");
|
||||
doublereal val = getFloat(*ss, "a1");
|
||||
m_a1 = val;
|
||||
} else {
|
||||
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing a1 field");
|
||||
}
|
||||
if (ss->hasChild("a2")) {
|
||||
double val = getFloat(*ss, "a2");
|
||||
doublereal val = getFloat(*ss, "a2");
|
||||
m_a2 = val;
|
||||
} else {
|
||||
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing a2 field");
|
||||
}
|
||||
if (ss->hasChild("a3")) {
|
||||
double val = getFloat(*ss, "a3");
|
||||
doublereal val = getFloat(*ss, "a3");
|
||||
m_a3 = val;
|
||||
} else {
|
||||
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing a3 field");
|
||||
}
|
||||
if (ss->hasChild("a4")) {
|
||||
double val = getFloat(*ss, "a4");
|
||||
doublereal val = getFloat(*ss, "a4");
|
||||
m_a4 = val;
|
||||
} else {
|
||||
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing a4 field");
|
||||
}
|
||||
|
||||
if (ss->hasChild("c1")) {
|
||||
double val = getFloat(*ss, "c1");
|
||||
doublereal val = getFloat(*ss, "c1");
|
||||
m_c1 = val;
|
||||
} else {
|
||||
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing c1 field");
|
||||
}
|
||||
if (ss->hasChild("c2")) {
|
||||
double val = getFloat(*ss, "c2");
|
||||
doublereal val = getFloat(*ss, "c2");
|
||||
m_c2 = val;
|
||||
} else {
|
||||
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing c2 field");
|
||||
}
|
||||
if (ss->hasChild("omega_Pr_Tr")) {
|
||||
double val = getFloat(*ss, "omega_Pr_Tr");
|
||||
doublereal val = getFloat(*ss, "omega_Pr_Tr");
|
||||
m_omega_pr_tr = val;
|
||||
} else {
|
||||
throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing omega_Pr_Tr field");
|
||||
|
|
@ -645,117 +645,112 @@ namespace Cantera {
|
|||
|
||||
|
||||
|
||||
double PDSS_HKFT::deltaG() const {
|
||||
doublereal PDSS_HKFT::deltaG() const {
|
||||
|
||||
double pbar = m_pres * 1.0E-5;
|
||||
//double m_presR_bar = OneAtm * 1.0E-5;
|
||||
doublereal pbar = m_pres * 1.0E-5;
|
||||
//doublereal m_presR_bar = OneAtm * 1.0E-5;
|
||||
|
||||
double sterm = - m_Entrop_tr_pr * (m_temp - 298.15);
|
||||
doublereal sterm = - m_Entrop_tr_pr * (m_temp - 298.15);
|
||||
|
||||
double c1term = -m_c1 * (m_temp * log(m_temp/298.15) - (m_temp - 298.15));
|
||||
double a1term = m_a1 * (pbar - m_presR_bar);
|
||||
doublereal c1term = -m_c1 * (m_temp * log(m_temp/298.15) - (m_temp - 298.15));
|
||||
doublereal a1term = m_a1 * (pbar - m_presR_bar);
|
||||
|
||||
double a2term = m_a2 * log((2600. + pbar)/(2600. + m_presR_bar));
|
||||
doublereal a2term = m_a2 * log((2600. + pbar)/(2600. + m_presR_bar));
|
||||
|
||||
double c2term = -m_c2 * (( 1.0/(m_temp - 228.) - 1.0/(298.15 - 228.) ) * (228. - m_temp)/228.
|
||||
doublereal c2term = -m_c2 * (( 1.0/(m_temp - 228.) - 1.0/(298.15 - 228.) ) * (228. - m_temp)/228.
|
||||
- m_temp / (228.*228.) * log( (298.15*(m_temp-228.)) / (m_temp*(298.15-228.)) ));
|
||||
|
||||
double a3term = m_a3 / (m_temp - 228.) * (pbar - m_presR_bar);
|
||||
doublereal a3term = m_a3 / (m_temp - 228.) * (pbar - m_presR_bar);
|
||||
|
||||
double a4term = m_a4 / (m_temp - 228.) * log((2600. + pbar)/(2600. + m_presR_bar));
|
||||
doublereal a4term = m_a4 / (m_temp - 228.) * log((2600. + pbar)/(2600. + m_presR_bar));
|
||||
|
||||
double nu = 166027;
|
||||
double r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
|
||||
doublereal nu = 166027;
|
||||
doublereal r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
|
||||
|
||||
double gval = gstar(m_temp, m_pres, 0);
|
||||
doublereal gval = gstar(m_temp, m_pres, 0);
|
||||
|
||||
double r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
|
||||
doublereal r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
|
||||
|
||||
double omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) );
|
||||
doublereal omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) );
|
||||
|
||||
double relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0);
|
||||
doublereal relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0);
|
||||
|
||||
double Z = -1.0 / relepsilon;
|
||||
doublereal Z = -1.0 / relepsilon;
|
||||
|
||||
double wterm = - omega_j * (Z + 1.0);
|
||||
doublereal wterm = - omega_j * (Z + 1.0);
|
||||
|
||||
double wrterm = m_omega_pr_tr * (m_Z_pr_tr + 1.0);
|
||||
doublereal wrterm = m_omega_pr_tr * (m_Z_pr_tr + 1.0);
|
||||
|
||||
double yterm = m_omega_pr_tr * m_Y_pr_tr * (m_temp - 298.15);
|
||||
doublereal yterm = m_omega_pr_tr * m_Y_pr_tr * (m_temp - 298.15);
|
||||
|
||||
double deltaG_calgmol = sterm + c1term + a1term + a2term + c2term + a3term + a4term + wterm + wrterm + yterm;
|
||||
doublereal deltaG_calgmol = sterm + c1term + a1term + a2term + c2term + a3term + a4term + wterm + wrterm + yterm;
|
||||
|
||||
// Convert to Joules / kmol
|
||||
double deltaG = deltaG_calgmol * 1.0E3 * 4.184;
|
||||
doublereal deltaG = deltaG_calgmol * 1.0E3 * 4.184;
|
||||
return deltaG;
|
||||
}
|
||||
|
||||
|
||||
double PDSS_HKFT::deltaS() const {
|
||||
doublereal PDSS_HKFT::deltaS() const {
|
||||
|
||||
double pbar = m_pres * 1.0E-5;
|
||||
doublereal pbar = m_pres * 1.0E-5;
|
||||
|
||||
double c1term = m_c1 * log(m_temp/298.15);
|
||||
doublereal c1term = m_c1 * log(m_temp/298.15);
|
||||
|
||||
double c2term = -m_c2 / 228. * (( 1.0/(m_temp - 228.) - 1.0/(298.15 - 228.) )
|
||||
doublereal c2term = -m_c2 / 228. * (( 1.0/(m_temp - 228.) - 1.0/(298.15 - 228.) )
|
||||
+ 1.0 / 228. * log( (298.15*(m_temp-228.)) / (m_temp*(298.15-228.)) ));
|
||||
|
||||
double a3term = m_a3 / (m_temp - 228.) / (m_temp - 228.) * (pbar - m_presR_bar);
|
||||
doublereal a3term = m_a3 / (m_temp - 228.) / (m_temp - 228.) * (pbar - m_presR_bar);
|
||||
|
||||
double a4term = m_a4 / (m_temp - 228.) / (m_temp - 228.) * log((2600. + pbar)/(2600. + m_presR_bar));
|
||||
doublereal a4term = m_a4 / (m_temp - 228.) / (m_temp - 228.) * log((2600. + pbar)/(2600. + m_presR_bar));
|
||||
|
||||
double nu = 166027;
|
||||
double r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
|
||||
doublereal nu = 166027;
|
||||
doublereal r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
|
||||
|
||||
double gval = gstar(m_temp, m_pres, 0);
|
||||
doublereal gval = gstar(m_temp, m_pres, 0);
|
||||
|
||||
double dgvaldT = gstar(m_temp, m_pres, 1);
|
||||
doublereal dgvaldT = gstar(m_temp, m_pres, 1);
|
||||
|
||||
double r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
|
||||
double dr_e_jdT = fabs(m_charge_j) * dgvaldT;
|
||||
doublereal r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
|
||||
doublereal dr_e_jdT = fabs(m_charge_j) * dgvaldT;
|
||||
|
||||
double omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) );
|
||||
doublereal omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) );
|
||||
|
||||
double domega_jdT = - nu * (m_charge_j * m_charge_j / (r_e_j * r_e_j) * dr_e_jdT)
|
||||
doublereal domega_jdT = - nu * (m_charge_j * m_charge_j / (r_e_j * r_e_j) * dr_e_jdT)
|
||||
+ nu * m_charge_j / (3.082 + gval) / (3.082 + gval) * dgvaldT;
|
||||
|
||||
double relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0);
|
||||
double drelepsilondT = m_waterProps->relEpsilon(m_temp, m_pres, 1);
|
||||
doublereal relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0);
|
||||
doublereal drelepsilondT = m_waterProps->relEpsilon(m_temp, m_pres, 1);
|
||||
|
||||
double Y = drelepsilondT / (relepsilon * relepsilon);
|
||||
doublereal Y = drelepsilondT / (relepsilon * relepsilon);
|
||||
|
||||
double Z = -1.0 / relepsilon;
|
||||
doublereal Z = -1.0 / relepsilon;
|
||||
|
||||
double wterm = omega_j * Y;
|
||||
doublereal wterm = omega_j * Y;
|
||||
|
||||
double wrterm = - m_omega_pr_tr * m_Y_pr_tr;
|
||||
doublereal wrterm = - m_omega_pr_tr * m_Y_pr_tr;
|
||||
|
||||
double otterm = domega_jdT * (Z + 1.0);
|
||||
doublereal otterm = domega_jdT * (Z + 1.0);
|
||||
|
||||
double otrterm = - m_domega_jdT_prtr * (m_Z_pr_tr + 1.0);
|
||||
doublereal otrterm = - m_domega_jdT_prtr * (m_Z_pr_tr + 1.0);
|
||||
|
||||
double deltaS_calgmol = c1term + c2term + a3term + a4term + wterm + wrterm + otterm + otrterm;
|
||||
doublereal deltaS_calgmol = c1term + c2term + a3term + a4term + wterm + wrterm + otterm + otrterm;
|
||||
|
||||
// Convert to Joules / kmol
|
||||
double deltaS = deltaS_calgmol * 1.0E3 * 4.184;
|
||||
doublereal deltaS = deltaS_calgmol * 1.0E3 * 4.184;
|
||||
return deltaS;
|
||||
}
|
||||
|
||||
double PDSS_HKFT::electrostatic_radii_calc() {
|
||||
return 0.0;
|
||||
}
|
||||
|
||||
|
||||
|
||||
//! Internal formula for the calculation of a_g()
|
||||
// Internal formula for the calculation of a_g()
|
||||
/*
|
||||
* The output of this is in units of Angstroms
|
||||
*/
|
||||
double PDSS_HKFT::ag(const double temp, const int ifunc) const {
|
||||
static double ag_coeff[3] = { -2.037662, 5.747000E-3, -6.557892E-6};
|
||||
doublereal PDSS_HKFT::ag(const doublereal temp, const int ifunc) const {
|
||||
static doublereal ag_coeff[3] = { -2.037662, 5.747000E-3, -6.557892E-6};
|
||||
if (ifunc == 0) {
|
||||
double t2 = temp * temp;
|
||||
double val = ag_coeff[0] + ag_coeff[1] * temp + ag_coeff[2] * t2;
|
||||
doublereal t2 = temp * temp;
|
||||
doublereal val = ag_coeff[0] + ag_coeff[1] * temp + ag_coeff[2] * t2;
|
||||
return val;
|
||||
} else if (ifunc == 1) {
|
||||
return ag_coeff[1] + ag_coeff[2] * 2.0 * temp;
|
||||
|
|
@ -767,15 +762,15 @@ namespace Cantera {
|
|||
}
|
||||
|
||||
|
||||
//! Internal formula for the calculation of b_g()
|
||||
// Internal formula for the calculation of b_g()
|
||||
/*
|
||||
* the output of this is unitless
|
||||
*/
|
||||
double PDSS_HKFT::bg(const double temp, const int ifunc) const {
|
||||
static double bg_coeff[3] = { 6.107361, -1.074377E-2, 1.268348E-5};
|
||||
doublereal PDSS_HKFT::bg(const doublereal temp, const int ifunc) const {
|
||||
static doublereal bg_coeff[3] = { 6.107361, -1.074377E-2, 1.268348E-5};
|
||||
if (ifunc == 0) {
|
||||
double t2 = temp * temp;
|
||||
double val = bg_coeff[0] + bg_coeff[1] * temp + bg_coeff[2] * t2;
|
||||
doublereal t2 = temp * temp;
|
||||
doublereal val = bg_coeff[0] + bg_coeff[1] * temp + bg_coeff[2] * t2;
|
||||
return val;
|
||||
} else if (ifunc == 1) {
|
||||
return bg_coeff[1] + bg_coeff[2] * 2.0 * temp;
|
||||
|
|
@ -787,24 +782,24 @@ namespace Cantera {
|
|||
}
|
||||
|
||||
|
||||
double PDSS_HKFT::f(const double temp, const double pres, const int ifunc) const {
|
||||
doublereal PDSS_HKFT::f(const doublereal temp, const doublereal pres, const int ifunc) const {
|
||||
|
||||
static double af_coeff[3] = { 3.666666E1, -0.1504956E-9, 0.5107997E-13};
|
||||
double TC = temp - 273.15;
|
||||
double presBar = pres / 1.0E5;
|
||||
static doublereal af_coeff[3] = { 3.666666E1, -0.1504956E-9, 0.5107997E-13};
|
||||
doublereal TC = temp - 273.15;
|
||||
doublereal presBar = pres / 1.0E5;
|
||||
|
||||
if (TC < 155.0) return 0.0;
|
||||
if (TC > 355.0) TC = 355.0;
|
||||
if (presBar > 1000.) return 0.0;
|
||||
|
||||
|
||||
double T1 = (TC-155.0)/300.;
|
||||
double fac1;
|
||||
doublereal T1 = (TC-155.0)/300.;
|
||||
doublereal fac1;
|
||||
|
||||
double p2 = (1000. - presBar) * (1000. - presBar);
|
||||
double p3 = (1000. - presBar) * p2;
|
||||
double p4 = p2 * p2;
|
||||
double fac2 = af_coeff[1] * p3 + af_coeff[2] * p4;
|
||||
doublereal p2 = (1000. - presBar) * (1000. - presBar);
|
||||
doublereal p3 = (1000. - presBar) * p2;
|
||||
doublereal p4 = p2 * p2;
|
||||
doublereal fac2 = af_coeff[1] * p3 + af_coeff[2] * p4;
|
||||
if (ifunc == 0) {
|
||||
fac1 = pow(T1,4.8) + af_coeff[0] * pow(T1, 16.0);
|
||||
return fac1 * fac2;
|
||||
|
|
@ -825,14 +820,14 @@ namespace Cantera {
|
|||
}
|
||||
|
||||
|
||||
double PDSS_HKFT::g(const double temp, const double pres, const int ifunc) const {
|
||||
double afunc = ag(temp, 0);
|
||||
double bfunc = bg(temp, 0);
|
||||
doublereal PDSS_HKFT::g(const doublereal temp, const doublereal pres, const int ifunc) const {
|
||||
doublereal afunc = ag(temp, 0);
|
||||
doublereal bfunc = bg(temp, 0);
|
||||
m_waterSS->setState_TP(temp, pres);
|
||||
m_densWaterSS = m_waterSS->density();
|
||||
// density in gm cm-3
|
||||
double dens = m_densWaterSS * 1.0E-3;
|
||||
double gval = afunc * pow((1.0-dens), bfunc);
|
||||
doublereal dens = m_densWaterSS * 1.0E-3;
|
||||
doublereal gval = afunc * pow((1.0-dens), bfunc);
|
||||
if (dens >= 1.0) {
|
||||
return 0.0;
|
||||
}
|
||||
|
|
@ -840,33 +835,33 @@ namespace Cantera {
|
|||
return gval;
|
||||
|
||||
} else if (ifunc == 1 || ifunc == 2) {
|
||||
double afuncdT = ag(temp, 1);
|
||||
double bfuncdT = bg(temp, 1);
|
||||
double alpha = m_waterSS->thermalExpansionCoeff();
|
||||
doublereal afuncdT = ag(temp, 1);
|
||||
doublereal bfuncdT = bg(temp, 1);
|
||||
doublereal alpha = m_waterSS->thermalExpansionCoeff();
|
||||
|
||||
double fac1 = afuncdT * gval / afunc;
|
||||
double fac2 = bfuncdT * gval * log(1.0 - dens);
|
||||
double fac3 = gval * alpha * bfunc * dens / (1.0 - dens);
|
||||
doublereal fac1 = afuncdT * gval / afunc;
|
||||
doublereal fac2 = bfuncdT * gval * log(1.0 - dens);
|
||||
doublereal fac3 = gval * alpha * bfunc * dens / (1.0 - dens);
|
||||
|
||||
double dgdt = fac1 + fac2 + fac3;
|
||||
doublereal dgdt = fac1 + fac2 + fac3;
|
||||
if (ifunc == 1) {
|
||||
return dgdt;
|
||||
}
|
||||
|
||||
double afuncdT2 = ag(temp, 2);
|
||||
double bfuncdT2 = bg(temp, 2);
|
||||
doublereal afuncdT2 = ag(temp, 2);
|
||||
doublereal bfuncdT2 = bg(temp, 2);
|
||||
|
||||
double dfac1dT = dgdt * afuncdT / afunc + afuncdT2 * gval / afunc
|
||||
doublereal dfac1dT = dgdt * afuncdT / afunc + afuncdT2 * gval / afunc
|
||||
- afuncdT * afuncdT * gval / (afunc * afunc);
|
||||
|
||||
double ddensdT = - alpha * dens;
|
||||
double dfac2dT = bfuncdT2 * gval * log(1.0 - dens)
|
||||
doublereal ddensdT = - alpha * dens;
|
||||
doublereal dfac2dT = bfuncdT2 * gval * log(1.0 - dens)
|
||||
+ bfuncdT * dgdt * log(1.0 - dens)
|
||||
- bfuncdT * gval /(1.0 - dens) * ddensdT;
|
||||
|
||||
double dalphadT = m_waterSS->dthermalExpansionCoeffdT();
|
||||
doublereal dalphadT = m_waterSS->dthermalExpansionCoeffdT();
|
||||
|
||||
double dfac3dT = dgdt * alpha * bfunc * dens / (1.0 - dens)
|
||||
doublereal dfac3dT = dgdt * alpha * bfunc * dens / (1.0 - dens)
|
||||
+ gval * dalphadT * bfunc * dens / (1.0 - dens)
|
||||
+ gval * alpha * bfuncdT * dens / (1.0 - dens)
|
||||
+ gval * alpha * bfunc * ddensdT / (1.0 - dens)
|
||||
|
|
@ -875,9 +870,9 @@ namespace Cantera {
|
|||
return dfac1dT + dfac2dT + dfac3dT;
|
||||
|
||||
} else if (ifunc == 3) {
|
||||
double beta = m_waterSS->isothermalCompressibility();
|
||||
doublereal beta = m_waterSS->isothermalCompressibility();
|
||||
|
||||
double dgdp = - bfunc * gval * dens * beta / (1.0 - dens);
|
||||
doublereal dgdp = - bfunc * gval * dens * beta / (1.0 - dens);
|
||||
|
||||
return dgdp;
|
||||
} else {
|
||||
|
|
@ -887,9 +882,9 @@ namespace Cantera {
|
|||
}
|
||||
|
||||
|
||||
double PDSS_HKFT::gstar(const double temp, const double pres, const int ifunc) const {
|
||||
double gval = g(temp, pres, ifunc);
|
||||
double fval = f(temp, pres, ifunc);
|
||||
doublereal PDSS_HKFT::gstar(const doublereal temp, const doublereal pres, const int ifunc) const {
|
||||
doublereal gval = g(temp, pres, ifunc);
|
||||
doublereal fval = f(temp, pres, ifunc);
|
||||
return gval - fval;
|
||||
}
|
||||
|
||||
|
|
@ -914,7 +909,7 @@ namespace Cantera {
|
|||
*/
|
||||
struct GeData {
|
||||
char name[4]; ///< Null Terminated name, First letter capitalized
|
||||
double GeValue; /// < Gibbs free energies of elements J kmol-1
|
||||
doublereal GeValue; /// < Gibbs free energies of elements J kmol-1
|
||||
};
|
||||
|
||||
//! Values of G_elements(T=298.15,1atm)
|
||||
|
|
@ -951,12 +946,12 @@ namespace Cantera {
|
|||
* @exception CanteraError
|
||||
* If a match is not found, a CanteraError is thrown as well
|
||||
*/
|
||||
double PDSS_HKFT::LookupGe(const std::string& s) {
|
||||
doublereal PDSS_HKFT::LookupGe(const std::string& elemName) {
|
||||
#ifdef OLDWAY
|
||||
int num = sizeof(geDataTable) / sizeof(struct GeData);
|
||||
string s3 = s.substr(0,3);
|
||||
string s3 = elemName.substr(0,3);
|
||||
for (int i = 0; i < num; i++) {
|
||||
//if (!std::strncmp(s.c_str(), aWTable[i].name, 3)) {
|
||||
//if (!std::strncmp(elemName.c_str(), aWTable[i].name, 3)) {
|
||||
if (s3 == geDataTable[i].name) {
|
||||
return (geDataTable[i].GeValue);
|
||||
}
|
||||
|
|
@ -964,14 +959,14 @@ namespace Cantera {
|
|||
throw CanteraError("LookupGe", "element " + s + " not found");
|
||||
return -1.0;
|
||||
#else
|
||||
int iE = m_tp->elementIndex(s);
|
||||
int iE = m_tp->elementIndex(elemName);
|
||||
if (iE < 0) {
|
||||
throw CanteraError("PDSS_HKFT::LookupGe", "element " + s + " not found");
|
||||
throw CanteraError("PDSS_HKFT::LookupGe", "element " + elemName + " not found");
|
||||
}
|
||||
doublereal geValue = m_tp->entropyElement298(iE);
|
||||
if (geValue == ENTROPY298_UNKNOWN) {
|
||||
throw CanteraError("PDSS_HKFT::LookupGe",
|
||||
"element " + s + " doesn not have a supplied entropy298");
|
||||
"element " + elemName + " doesn not have a supplied entropy298");
|
||||
}
|
||||
geValue *= (-298.15);
|
||||
return geValue;
|
||||
|
|
@ -983,11 +978,11 @@ namespace Cantera {
|
|||
* Ok let's get the element compositions and conversion factors.
|
||||
*/
|
||||
int ne = m_tp->nElements();
|
||||
double na;
|
||||
double ge;
|
||||
doublereal na;
|
||||
doublereal ge;
|
||||
string ename;
|
||||
|
||||
double totalSum = 0.0;
|
||||
doublereal totalSum = 0.0;
|
||||
for (int m = 0; m < ne; m++) {
|
||||
na = m_tp->nAtoms(m_spindex, m);
|
||||
if (na > 0.0) {
|
||||
|
|
@ -1003,7 +998,7 @@ namespace Cantera {
|
|||
totalSum -= m_charge_j * ge;
|
||||
}
|
||||
// Ok, now do the calculation. Convert to joules kmol-1
|
||||
double dg = m_deltaG_formation_tr_pr * 4.184 * 1.0E3;
|
||||
doublereal dg = m_deltaG_formation_tr_pr * 4.184 * 1.0E3;
|
||||
//! Store the result into an internal variable.
|
||||
m_Mu0_tr_pr = dg + totalSum;
|
||||
}
|
||||
|
|
|
|||
|
|
@ -424,7 +424,7 @@ namespace Cantera {
|
|||
* This is eEqn. 59 in Johnson et al. (1992).
|
||||
*
|
||||
*/
|
||||
double deltaG() const;
|
||||
doublereal deltaG() const;
|
||||
|
||||
//! Main routine that actually calculates the entropy difference
|
||||
//! between the reference state at Tr, Pr and T,P
|
||||
|
|
@ -432,15 +432,49 @@ namespace Cantera {
|
|||
* This is eEqn. 61 in Johnson et al. (1992). Actually, there appears to
|
||||
* be an error in the latter. This is a correction.
|
||||
*/
|
||||
double deltaS() const;
|
||||
doublereal deltaS() const;
|
||||
|
||||
//! Internal formula for the calculation of a_g()
|
||||
/*!
|
||||
* The output of this is in units of Angstroms
|
||||
*
|
||||
* @param temp Temperature (K)
|
||||
*
|
||||
* @param ifunc parameters specifying the desired information
|
||||
* - 0 function value
|
||||
* - 1 derivative wrt temperature
|
||||
* - 2 2nd derivative wrt temperature
|
||||
* - 3 derivative wrt pressure
|
||||
*/
|
||||
doublereal ag(const doublereal temp, const int ifunc = 0) const;
|
||||
|
||||
double electrostatic_radii_calc();
|
||||
//! Internal formula for the calculation of b_g()
|
||||
/*!
|
||||
* the output of this is unitless
|
||||
*
|
||||
* @param temp Temperature (K)
|
||||
*
|
||||
* @param ifunc parameters specifying the desired information
|
||||
* - 0 function value
|
||||
* - 1 derivative wrt temperature
|
||||
* - 2 2nd derivative wrt temperature
|
||||
* - 3 derivative wrt pressure
|
||||
*/
|
||||
doublereal bg(const doublereal temp, const int ifunc = 0) const;
|
||||
|
||||
|
||||
double ag(const double temp, const int ifunc = 0) const;
|
||||
double bg(const double temp, const int ifunc = 0) const;
|
||||
double g(const double temp, const double pres, const int ifunc = 0) const;
|
||||
//! function g appearing in the formulation
|
||||
/*!
|
||||
* Function g appearing in the Johnson et al formulation
|
||||
*
|
||||
* @param temp Temperature kelvin
|
||||
* @param pres Pressure (pascal)
|
||||
* @param ifunc parameters specifying the desired information
|
||||
* - 0 function value
|
||||
* - 1 derivative wrt temperature
|
||||
* - 2 2nd derivative wrt temperature
|
||||
* - 3 derivative wrt pressure
|
||||
*/
|
||||
doublereal g(const doublereal temp, const doublereal pres, const int ifunc = 0) const;
|
||||
|
||||
//! Difference function f appearing in the formulation
|
||||
/*!
|
||||
|
|
@ -455,10 +489,44 @@ namespace Cantera {
|
|||
* - 2 2nd derivative wrt temperature
|
||||
* - 3 derivative wrt pressure
|
||||
*/
|
||||
double f(const double temp, const double pres, const int ifunc = 0) const;
|
||||
double gstar(const double temp, const double pres, const int ifunc = 0) const;
|
||||
doublereal f(const doublereal temp, const doublereal pres, const int ifunc = 0) const;
|
||||
|
||||
double LookupGe(const std::string& s);
|
||||
//! Evaluate the Gstar value appearing in the HKFT formulation
|
||||
/*!
|
||||
*
|
||||
* @param temp Temperature kelvin
|
||||
* @param pres Pressure (pascal)
|
||||
* @param ifunc parameters specifying the desired information
|
||||
* - 0 function value
|
||||
* - 1 derivative wrt temperature
|
||||
* - 2 2nd derivative wrt temperature
|
||||
* - 3 derivative wrt pressure
|
||||
*/
|
||||
doublereal gstar(const doublereal temp, const doublereal pres, const int ifunc = 0) const;
|
||||
|
||||
|
||||
//! Function to look up Element Free Energies
|
||||
/*!
|
||||
*
|
||||
* This static function looks up the argument string in the
|
||||
* element database and returns the associated 298 K Gibbs Free energy
|
||||
* of the element in its stable state
|
||||
*
|
||||
* @param elemName String. Only the first 3 characters are significant
|
||||
*
|
||||
* @return
|
||||
* Return value contains the Gibbs free energy for that element
|
||||
*
|
||||
* @exception CanteraError
|
||||
* If a match is not found, a CanteraError is thrown as well
|
||||
*/
|
||||
doublereal LookupGe(const std::string& elemName);
|
||||
|
||||
//! Translate a Gibbs free energy of formation value to a NIST-based Chemical potential
|
||||
/*!
|
||||
* Internally, this function is used to translate the input value, m_deltaG_formation_tr_pr,
|
||||
* to the internally storred value, m_Mu0_tr_pr.
|
||||
*/
|
||||
void convertDGFormation();
|
||||
|
||||
private:
|
||||
|
|
@ -475,7 +543,7 @@ namespace Cantera {
|
|||
/*!
|
||||
* internal temporary variable
|
||||
*/
|
||||
mutable double m_densWaterSS;
|
||||
mutable doublereal m_densWaterSS;
|
||||
|
||||
/**
|
||||
* Pointer to the water property calculator
|
||||
|
|
@ -545,11 +613,11 @@ namespace Cantera {
|
|||
//! omega_pr_tr coefficient(cal gmol-1)
|
||||
doublereal m_omega_pr_tr;
|
||||
|
||||
//! y = dZdT = 1/(esp*esp) desp/dT
|
||||
double m_Y_pr_tr;
|
||||
//! y = dZdT = 1/(esp*esp) desp/dT at 298.15 and 1 bar
|
||||
doublereal m_Y_pr_tr;
|
||||
|
||||
|
||||
double m_Z_pr_tr;
|
||||
//! Z = -1 / relEpsilon at 298.15 and 1 bar
|
||||
doublereal m_Z_pr_tr;
|
||||
|
||||
//! Reference pressure is 1 atm in units of bar= 1.0132
|
||||
doublereal m_presR_bar;
|
||||
|
|
|
|||
|
|
@ -63,8 +63,8 @@ namespace Cantera {
|
|||
}
|
||||
|
||||
|
||||
void STITbyPDSS::initAllPtrs(int k, VPSSMgr *vpssmgr_ptr, PDSS *PDSS_ptr) {
|
||||
AssertThrow(k == m_speciesIndex, "STITbyPDSS::initAllPtrs internal confusion");
|
||||
void STITbyPDSS::initAllPtrs(int speciesIndex, VPSSMgr *vpssmgr_ptr, PDSS *PDSS_ptr) {
|
||||
AssertThrow(speciesIndex == m_speciesIndex, "STITbyPDSS::initAllPtrs internal confusion");
|
||||
m_vpssmgr_ptr = vpssmgr_ptr;
|
||||
m_PDSS_ptr = PDSS_ptr;
|
||||
}
|
||||
|
|
|
|||
|
|
@ -151,7 +151,20 @@ namespace Cantera {
|
|||
|
||||
};
|
||||
|
||||
|
||||
//! Class for the thermoydnamic manager for an individual species' reference state
|
||||
//! which usess the PDSS base class to satisfy the requests.
|
||||
/*!
|
||||
*
|
||||
* This class is a pass-through class for handling thermodynamics calls
|
||||
* for reference state thermo to an pressure dependent standard state (PDSS)
|
||||
* class. For some situations, it makes no sense to have a reference state
|
||||
* at all. One example of this is the real water standard state.
|
||||
*
|
||||
* What this class does is just to pass through the calls for thermo at (T , p0)
|
||||
* to the PDSS class, which evaluates the calls at (T, p0).
|
||||
*
|
||||
* @ingroup spthermo
|
||||
*/
|
||||
class STITbyPDSS : public SpeciesThermoInterpType {
|
||||
|
||||
public:
|
||||
|
|
@ -159,11 +172,18 @@ namespace Cantera {
|
|||
//! Constructor
|
||||
STITbyPDSS();
|
||||
|
||||
|
||||
//! Constructor
|
||||
|
||||
STITbyPDSS(int k, VPSSMgr *vpssmgr_ptr, PDSS *PDSS_ptr);
|
||||
|
||||
//! Main Constructor
|
||||
/*!
|
||||
*
|
||||
* @param speciesIndex species index for this object. Note, this must
|
||||
* agree with what was internally set before.
|
||||
*
|
||||
* @param vpssmgr_ptr Pointer to the Variable pressure standard state manager
|
||||
* that owns the PDSS object that will handle calls for this object
|
||||
*
|
||||
* @param PDSS_ptr Pointer to the PDSS object that handles calls for this object
|
||||
*/
|
||||
STITbyPDSS(int speciesIndex, VPSSMgr *vpssmgr_ptr, PDSS *PDSS_ptr);
|
||||
|
||||
//! copy constructor
|
||||
/*!
|
||||
|
|
@ -176,8 +196,23 @@ namespace Cantera {
|
|||
|
||||
//! duplicator
|
||||
virtual SpeciesThermoInterpType *duplMyselfAsSpeciesThermoInterpType() const;
|
||||
|
||||
void initAllPtrs(int k, VPSSMgr *vpssmgr_ptr, PDSS *PDSS_ptr);
|
||||
|
||||
//! Initialize and/or Reinitialize all the pointers for this object
|
||||
/*!
|
||||
* This routine is needed because the STITbyPDSS object doesn't own the
|
||||
* underlying objects. Therefore, shallow copies during duplication operations
|
||||
* may fail.
|
||||
*
|
||||
* @param speciesIndex species index for this object. Note, this must
|
||||
* agree with what was internally set before.
|
||||
*
|
||||
* @param vpssmgr_ptr Pointer to the Variable pressure standard state manager
|
||||
* that owns the PDSS object that will handle calls for this object
|
||||
*
|
||||
* @param PDSS_ptr Pointer to the PDSS object that handles calls for this object
|
||||
*
|
||||
*/
|
||||
void initAllPtrs(int speciesIndex, VPSSMgr *vpssmgr_ptr, PDSS *PDSS_ptr);
|
||||
|
||||
//! Returns the minimum temperature that the thermo
|
||||
//! parameterization is valid
|
||||
|
|
@ -270,8 +305,17 @@ namespace Cantera {
|
|||
|
||||
private:
|
||||
|
||||
//! Pointer to the Variable pressure standard state manager
|
||||
//! that owns the PDSS object that will handle calls for this object
|
||||
VPSSMgr *m_vpssmgr_ptr;
|
||||
|
||||
//! Pointer to the PDSS object that handles calls for this object
|
||||
/*!
|
||||
* This object is not owned by the current one.
|
||||
*/
|
||||
PDSS *m_PDSS_ptr;
|
||||
|
||||
//! Species index within the phase
|
||||
int m_speciesIndex;
|
||||
};
|
||||
|
||||
|
|
|
|||
|
|
@ -125,6 +125,7 @@ namespace Cantera {
|
|||
*/
|
||||
class UnknownSpeciesThermo : public CanteraError {
|
||||
public:
|
||||
|
||||
//! constructor
|
||||
/*!
|
||||
* @param proc name of the procecdure
|
||||
|
|
@ -134,6 +135,11 @@ namespace Cantera {
|
|||
CanteraError(proc, "Specified species parameterization type (" + int2str(type)
|
||||
+ ") does not match any known type.") {}
|
||||
|
||||
//! Alternate constructor
|
||||
/*!
|
||||
* @param proc name of the procecdure
|
||||
* @param stype String name for the unknown type
|
||||
*/
|
||||
UnknownSpeciesThermo(std::string proc, std::string stype) :
|
||||
CanteraError(proc, "Specified species parameterization type (" + stype
|
||||
+ ") does not match any known type.") {}
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue