From fc008d067dfdb449d18b6902ba6f803a3ccacaf8 Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Mon, 6 Jan 2014 18:45:57 +0000 Subject: [PATCH] [Transport] Move implementation of MultiTransport into a single file --- src/transport/L_matrix.h | 212 ------------------------------- src/transport/MultiTransport.cpp | 197 +++++++++++++++++++++++++++- 2 files changed, 196 insertions(+), 213 deletions(-) delete mode 100644 src/transport/L_matrix.h diff --git a/src/transport/L_matrix.h b/src/transport/L_matrix.h deleted file mode 100644 index f256ab0a5..000000000 --- a/src/transport/L_matrix.h +++ /dev/null @@ -1,212 +0,0 @@ -/** - * @file L_matrix.h - * Functions to evaluate portions of the L matrix needed for - * multicomponent transport properties. - */ - -#ifndef CT_LMATRIX_H -#define CT_LMATRIX_H - -#include "cantera/transport/MultiTransport.h" - -namespace Cantera -{ - -//! Constant to compare dimensionless heat capacities against zero -const doublereal Min_C_Internal = 0.001; - -bool MultiTransport::hasInternalModes(size_t j) -{ - return (m_cinternal[j] > Min_C_Internal); -} - -void MultiTransport::eval_L0000(const doublereal* const x) -{ - doublereal prefactor = 16.0*m_temp/25.0; - doublereal sum; - for (size_t i = 0; i < m_nsp; i++) { - // subtract-off the k=i term to account for the first delta - // function in Eq. (12.121) - - sum = -x[i]/m_bdiff(i,i); - for (size_t k = 0; k < m_nsp; k++) { - sum += x[k]/m_bdiff(i,k); - } - - sum /= m_mw[i]; - for (size_t j = 0; j != m_nsp; ++j) { - m_Lmatrix(i,j) = prefactor * x[j] - * (m_mw[j] * sum + x[i]/m_bdiff(i,j)); - } - // diagonal term is zero - m_Lmatrix(i,i) = 0.0; - } -} - -void MultiTransport::eval_L0010(const doublereal* const x) -{ - doublereal prefactor = 1.6*m_temp; - - doublereal sum, wj, xj; - for (size_t j = 0; j < m_nsp; j++) { - //constant = prefactor * x[j]; - xj = x[j]; - wj = m_mw[j]; - sum = 0.0; - for (size_t i = 0; i < m_nsp; i++) { - m_Lmatrix(i,j + m_nsp) = - prefactor * x[i] * xj * m_mw[i] * - (1.2 * m_cstar(j,i) - 1.0) / - ((wj + m_mw[i]) * m_bdiff(j,i)); - - // the next term is independent of "j"; - // need to do it for the "j,j" term - sum -= m_Lmatrix(i,j+m_nsp); - } - m_Lmatrix(j,j+m_nsp) += sum; - } -} - -void MultiTransport::eval_L1000() -{ - for (size_t j = 0; j < m_nsp; j++) { - for (size_t i = 0; i < m_nsp; i++) { - m_Lmatrix(i+m_nsp,j) = m_Lmatrix(j,i+m_nsp); - } - } -} - -void MultiTransport::eval_L1010(const doublereal* x) -{ - const doublereal fiveover3pi = 5.0/(3.0*Pi); - doublereal prefactor = (16.0*m_temp)/25.0; - - doublereal constant1, wjsq, constant2, constant3, constant4, - fourmj, threemjsq, sum, sumwij;; - doublereal term1, term2; - - for (size_t j = 0; j < m_nsp; j++) { - - // get constant terms that depend on just species "j" - - constant1 = prefactor*x[j]; - wjsq = m_mw[j]*m_mw[j]; - constant2 = 13.75*wjsq; - constant3 = m_crot[j]/m_rotrelax[j]; - constant4 = 7.5*wjsq; - fourmj = 4.0*m_mw[j]; - threemjsq = 3.0*m_mw[j]*m_mw[j]; - sum = 0.0; - for (size_t i = 0; i < m_nsp; i++) { - - sumwij = m_mw[i] + m_mw[j]; - term1 = m_bdiff(i,j) * sumwij*sumwij; - term2 = fourmj*m_astar(i,j)*(1.0 + fiveover3pi* - (constant3 + - (m_crot[i]/m_rotrelax[i]))); // see Eq. (12.125) - - m_Lmatrix(i+m_nsp,j+m_nsp) = constant1*x[i]*m_mw[i] /(m_mw[j]*term1) * - (constant2 - threemjsq*m_bstar(i,j) - - term2*m_mw[j]); - - sum += x[i] /(term1) * - (constant4 + m_mw[i]*m_mw[i]* - (6.25 - 3.0*m_bstar(i,j)) + term2*m_mw[i]); - } - - m_Lmatrix(j+m_nsp,j+m_nsp) -= sum*constant1; - } -} - -void MultiTransport::eval_L1001(const doublereal* x) -{ - doublereal prefactor = 32.00*m_temp/(5.00*Pi); - doublereal constant, sum; - size_t n2 = 2*m_nsp; - int npoly = 0; - for (size_t j = 0; j < m_nsp; j++) { - // collect terms that depend only on "j" - if (hasInternalModes(j)) { - constant = prefactor*m_mw[j]*x[j]*m_crot[j]/(m_cinternal[j]*m_rotrelax[j]); - sum = 0.0; - for (size_t i = 0; i < m_nsp; i++) { - // see Eq. (12.127) - m_Lmatrix(i+m_nsp,j+n2) = constant * m_astar(j,i) * x[i] / - ((m_mw[j] + m_mw[i]) * m_bdiff(j,i)); - sum += m_Lmatrix(i+m_nsp,j+n2); - } - npoly++; - m_Lmatrix(j+m_nsp,j+n2) += sum; - } else { - for (size_t i = 0; i < m_nsp; i++) { - m_Lmatrix(i+m_nsp,j+n2) = 0.0; - } - } - } -} - -void MultiTransport::eval_L0001() -{ - size_t n2 = 2*m_nsp; - for (size_t j = 0; j < m_nsp; j++) { - for (size_t i = 0; i < m_nsp; i++) { - m_Lmatrix(i,j+n2) = 0.0; - } - } -} - -void MultiTransport::eval_L0100() -{ - size_t n2 = 2*m_nsp; - for (size_t j = 0; j < m_nsp; j++) - for (size_t i = 0; i < m_nsp; i++) { - m_Lmatrix(i+n2,j) = 0.0; // see Eq. (12.123) - } -} - -void MultiTransport::eval_L0110() -{ - size_t n2 = 2*m_nsp; - for (size_t j = 0; j < m_nsp; j++) - for (size_t i = 0; i < m_nsp; i++) { - m_Lmatrix(i+n2,j+m_nsp) = m_Lmatrix(j+m_nsp,i+n2); // see Eq. (12.123) - } -} - -void MultiTransport::eval_L0101(const doublereal* x) -{ - const doublereal fivepi = 5.00*Pi; - const doublereal eightoverpi = 8.0 / Pi; - - doublereal prefactor = 4.00*m_temp; - size_t n2 = 2*m_nsp; - doublereal constant1, constant2, diff_int, sum; - for (size_t i = 0; i < m_nsp; i++) { - if (hasInternalModes(i)) { - // collect terms that depend only on "i" - constant1 = prefactor*x[i]/m_cinternal[i]; - constant2 = 12.00*m_mw[i]*m_crot[i] / - (fivepi*m_cinternal[i]*m_rotrelax[i]); - sum = 0.0; - for (size_t k = 0; k < m_nsp; k++) { - // see Eq. (12.131) - diff_int = m_bdiff(i,k); - m_Lmatrix(k+n2,i+n2) = 0.0; - sum += x[k]/diff_int; - if (k != i) sum += x[k]*m_astar(i,k)*constant2 / - (m_mw[k]*diff_int); - } - // see Eq. (12.130) - m_Lmatrix(i+n2,i+n2) = - - eightoverpi*m_mw[i]*x[i]*x[i]*m_crot[i] / - (m_cinternal[i]*m_cinternal[i]*GasConstant*m_visc[i]*m_rotrelax[i]) - - constant1*sum; - } else { - for (size_t k = 0; k < m_nsp; k++) { - m_Lmatrix(i+n2,i+n2) = 1.0; - } - } - } -} -} - -#endif diff --git a/src/transport/MultiTransport.cpp b/src/transport/MultiTransport.cpp index 2bd371624..967b24ed4 100644 --- a/src/transport/MultiTransport.cpp +++ b/src/transport/MultiTransport.cpp @@ -10,7 +10,6 @@ #include "cantera/transport/MultiTransport.h" #include "cantera/numerics/ctlapack.h" #include "cantera/base/utilities.h" -#include "L_matrix.h" #include "cantera/transport/TransportParams.h" #include "cantera/thermo/IdealGasPhase.h" #include "cantera/transport/TransportFactory.h" @@ -583,4 +582,200 @@ void MultiTransport::updateThermal_T() m_thermal_tlast = m_thermo->temperature(); } +//! Constant to compare dimensionless heat capacities against zero +static const doublereal Min_C_Internal = 0.001; + +bool MultiTransport::hasInternalModes(size_t j) +{ + return (m_cinternal[j] > Min_C_Internal); +} + +void MultiTransport::eval_L0000(const doublereal* const x) +{ + doublereal prefactor = 16.0*m_temp/25.0; + doublereal sum; + for (size_t i = 0; i < m_nsp; i++) { + // subtract-off the k=i term to account for the first delta + // function in Eq. (12.121) + + sum = -x[i]/m_bdiff(i,i); + for (size_t k = 0; k < m_nsp; k++) { + sum += x[k]/m_bdiff(i,k); + } + + sum /= m_mw[i]; + for (size_t j = 0; j != m_nsp; ++j) { + m_Lmatrix(i,j) = prefactor * x[j] + * (m_mw[j] * sum + x[i]/m_bdiff(i,j)); + } + // diagonal term is zero + m_Lmatrix(i,i) = 0.0; + } +} + +void MultiTransport::eval_L0010(const doublereal* const x) +{ + doublereal prefactor = 1.6*m_temp; + + doublereal sum, wj, xj; + for (size_t j = 0; j < m_nsp; j++) { + //constant = prefactor * x[j]; + xj = x[j]; + wj = m_mw[j]; + sum = 0.0; + for (size_t i = 0; i < m_nsp; i++) { + m_Lmatrix(i,j + m_nsp) = - prefactor * x[i] * xj * m_mw[i] * + (1.2 * m_cstar(j,i) - 1.0) / + ((wj + m_mw[i]) * m_bdiff(j,i)); + + // the next term is independent of "j"; + // need to do it for the "j,j" term + sum -= m_Lmatrix(i,j+m_nsp); + } + m_Lmatrix(j,j+m_nsp) += sum; + } +} + +void MultiTransport::eval_L1000() +{ + for (size_t j = 0; j < m_nsp; j++) { + for (size_t i = 0; i < m_nsp; i++) { + m_Lmatrix(i+m_nsp,j) = m_Lmatrix(j,i+m_nsp); + } + } +} + +void MultiTransport::eval_L1010(const doublereal* x) +{ + const doublereal fiveover3pi = 5.0/(3.0*Pi); + doublereal prefactor = (16.0*m_temp)/25.0; + + doublereal constant1, wjsq, constant2, constant3, constant4, + fourmj, threemjsq, sum, sumwij;; + doublereal term1, term2; + + for (size_t j = 0; j < m_nsp; j++) { + + // get constant terms that depend on just species "j" + + constant1 = prefactor*x[j]; + wjsq = m_mw[j]*m_mw[j]; + constant2 = 13.75*wjsq; + constant3 = m_crot[j]/m_rotrelax[j]; + constant4 = 7.5*wjsq; + fourmj = 4.0*m_mw[j]; + threemjsq = 3.0*m_mw[j]*m_mw[j]; + sum = 0.0; + for (size_t i = 0; i < m_nsp; i++) { + + sumwij = m_mw[i] + m_mw[j]; + term1 = m_bdiff(i,j) * sumwij*sumwij; + term2 = fourmj*m_astar(i,j)*(1.0 + fiveover3pi* + (constant3 + + (m_crot[i]/m_rotrelax[i]))); // see Eq. (12.125) + + m_Lmatrix(i+m_nsp,j+m_nsp) = constant1*x[i]*m_mw[i] /(m_mw[j]*term1) * + (constant2 - threemjsq*m_bstar(i,j) + - term2*m_mw[j]); + + sum += x[i] /(term1) * + (constant4 + m_mw[i]*m_mw[i]* + (6.25 - 3.0*m_bstar(i,j)) + term2*m_mw[i]); + } + + m_Lmatrix(j+m_nsp,j+m_nsp) -= sum*constant1; + } +} + +void MultiTransport::eval_L1001(const doublereal* x) +{ + doublereal prefactor = 32.00*m_temp/(5.00*Pi); + doublereal constant, sum; + size_t n2 = 2*m_nsp; + int npoly = 0; + for (size_t j = 0; j < m_nsp; j++) { + // collect terms that depend only on "j" + if (hasInternalModes(j)) { + constant = prefactor*m_mw[j]*x[j]*m_crot[j]/(m_cinternal[j]*m_rotrelax[j]); + sum = 0.0; + for (size_t i = 0; i < m_nsp; i++) { + // see Eq. (12.127) + m_Lmatrix(i+m_nsp,j+n2) = constant * m_astar(j,i) * x[i] / + ((m_mw[j] + m_mw[i]) * m_bdiff(j,i)); + sum += m_Lmatrix(i+m_nsp,j+n2); + } + npoly++; + m_Lmatrix(j+m_nsp,j+n2) += sum; + } else { + for (size_t i = 0; i < m_nsp; i++) { + m_Lmatrix(i+m_nsp,j+n2) = 0.0; + } + } + } +} + +void MultiTransport::eval_L0001() +{ + size_t n2 = 2*m_nsp; + for (size_t j = 0; j < m_nsp; j++) { + for (size_t i = 0; i < m_nsp; i++) { + m_Lmatrix(i,j+n2) = 0.0; + } + } +} + +void MultiTransport::eval_L0100() +{ + size_t n2 = 2*m_nsp; + for (size_t j = 0; j < m_nsp; j++) + for (size_t i = 0; i < m_nsp; i++) { + m_Lmatrix(i+n2,j) = 0.0; // see Eq. (12.123) + } +} + +void MultiTransport::eval_L0110() +{ + size_t n2 = 2*m_nsp; + for (size_t j = 0; j < m_nsp; j++) + for (size_t i = 0; i < m_nsp; i++) { + m_Lmatrix(i+n2,j+m_nsp) = m_Lmatrix(j+m_nsp,i+n2); // see Eq. (12.123) + } +} + +void MultiTransport::eval_L0101(const doublereal* x) +{ + const doublereal fivepi = 5.00*Pi; + const doublereal eightoverpi = 8.0 / Pi; + + doublereal prefactor = 4.00*m_temp; + size_t n2 = 2*m_nsp; + doublereal constant1, constant2, diff_int, sum; + for (size_t i = 0; i < m_nsp; i++) { + if (hasInternalModes(i)) { + // collect terms that depend only on "i" + constant1 = prefactor*x[i]/m_cinternal[i]; + constant2 = 12.00*m_mw[i]*m_crot[i] / + (fivepi*m_cinternal[i]*m_rotrelax[i]); + sum = 0.0; + for (size_t k = 0; k < m_nsp; k++) { + // see Eq. (12.131) + diff_int = m_bdiff(i,k); + m_Lmatrix(k+n2,i+n2) = 0.0; + sum += x[k]/diff_int; + if (k != i) sum += x[k]*m_astar(i,k)*constant2 / + (m_mw[k]*diff_int); + } + // see Eq. (12.130) + m_Lmatrix(i+n2,i+n2) = + - eightoverpi*m_mw[i]*x[i]*x[i]*m_crot[i] / + (m_cinternal[i]*m_cinternal[i]*GasConstant*m_visc[i]*m_rotrelax[i]) + - constant1*sum; + } else { + for (size_t k = 0; k < m_nsp; k++) { + m_Lmatrix(i+n2,i+n2) = 1.0; + } + } + } +} + }