Made sure all double values were doublereal
This commit is contained in:
Harry Moffat
parent
bedb314545
commit
8ea0c8197e
14 changed files with 170 additions and 166 deletions
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@ -85,8 +85,8 @@ namespace Cantera {
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}
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void GRI_30_Kinetics::update_rates(double t, double tlog, double* rf) {
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double rt = 1.0/t;
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void GRI_30_Kinetics::update_rates(doublereal t, doublereal tlog, doublereal * rf) {
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doublereal rt = 1.0/t;
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rf[0] = exp(25.5108 + -1 * tlog);
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rf[1] = exp(26.9379 + -1 * tlog);
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rf[2] = exp(3.65584 + 2.7 * tlog - 3150.48 * rt);
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@ -291,7 +291,7 @@ namespace Cantera {
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}
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void GRI_30_Kinetics::update_kc(const double* a, double exp_c0, double* rkc) {
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void GRI_30_Kinetics::update_kc(const doublereal * a, doublereal exp_c0, doublereal * rkc) {
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rkc[0] = a[3]*exp_c0/(a[2]*a[2]);
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rkc[1] = a[4]*exp_c0/(a[1]*a[2]);
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rkc[2] = a[1]*a[4]/(a[0]*a[2]);
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@ -604,7 +604,7 @@ namespace Cantera {
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}
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void GRI_30_Kinetics::get_wdot(const double* rop, double* wdot) {
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void GRI_30_Kinetics::get_wdot(const doublereal * rop, doublereal * wdot) {
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wdot[0] = - rop[2] + rop[7] + rop[38] + rop[39] + rop[40] + rop[41] + rop[44] + rop[46] + rop[48] + rop[50] + rop[52] + rop[54] + rop[57] + rop[59] + rop[64] + rop[67] + rop[68] + rop[72] + rop[74] + rop[76] + rop[77] + rop[79] - rop[82] - rop[83] - rop[125] - rop[135] + rop[136] - rop[145] - rop[171] + rop[173] + rop[190] + rop[196] + rop[201] + rop[208] + rop[213] - rop[220] + rop[265] + rop[275] + rop[276] + rop[283] + rop[287] - rop[288] + rop[292] + rop[298] + rop[299] + rop[308] + rop[313];
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wdot[1] = - rop[1] + rop[2] + rop[5] + rop[6] + rop[8] + rop[9] + rop[13] + rop[20] + rop[23] + rop[27] - rop[32] - rop[33] - rop[34] - rop[35] - rop[36] - rop[37] - 2*rop[38] - 2*rop[39] - 2*rop[40] - 2*rop[41] - rop[42] - rop[43] - rop[44] - rop[45] - rop[46] - rop[47] - rop[48] - rop[49] - rop[50] - rop[51] - rop[52] - rop[53] - rop[54] - rop[55] - rop[56] - rop[57] - rop[58] - rop[59] - rop[60] - rop[61] - rop[62] - rop[64] - rop[65] - rop[66] - rop[67] - rop[68] - rop[69] - rop[70] - rop[71] - rop[72] - rop[73] - rop[74] - rop[75] - rop[76] - rop[77] - rop[78] - rop[79] - rop[80] + rop[83] + rop[89] + rop[90] + rop[91] + rop[93] + rop[98] + rop[105] + rop[106] + rop[107] + rop[122] + rop[123] + rop[125] + rop[126] + rop[127] + rop[128] + rop[129] + rop[132] + rop[134] + rop[135] + rop[137] + rop[143] + rop[145] + rop[148] + rop[158] + rop[165] + rop[166] + rop[171] + rop[179] - rop[182] - rop[188] + rop[189] - rop[190] + rop[191] + rop[195] + rop[198] + rop[200] - rop[201] + rop[203] + rop[204] - rop[208] - rop[211] - rop[213] + rop[217] + rop[220] - rop[222] + rop[223] + rop[229] + rop[230] + rop[233] + rop[234] - rop[236] + rop[246] + rop[248] + rop[250] + rop[251] + rop[253] + rop[256] + rop[259] - rop[260] - rop[264] - rop[265] - rop[270] - rop[271] + rop[274] - rop[276] + rop[283] + rop[284] + rop[285] + 2*rop[289] + 2*rop[291] - rop[298] - rop[299] - rop[303] + rop[304] - rop[307] - rop[308] - rop[313] - rop[319] - rop[320];
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wdot[2] = - 2*rop[0] - rop[1] - rop[2] - rop[3] - rop[4] - rop[5] - rop[6] - rop[7] - rop[8] - rop[9] - rop[10] - rop[11] - rop[12] - rop[13] - rop[14] - rop[15] - rop[16] - rop[17] - rop[18] - rop[19] - rop[20] - rop[21] - rop[22] - rop[23] - rop[24] - rop[25] - rop[26] - rop[27] - rop[28] - rop[29] + rop[30] + rop[37] + rop[43] + rop[85] + rop[121] + rop[124] + rop[154] + rop[177] + rop[178] - rop[180] - rop[181] + rop[184] - rop[186] - rop[187] - rop[189] + rop[193] - rop[199] - rop[200] - rop[206] - rop[207] - rop[212] - rop[216] + rop[219] - rop[221] - rop[230] - rop[231] - rop[232] + rop[243] + rop[245] - rop[256] - rop[257] + rop[258] - rop[261] - rop[262] - rop[263] - rop[278] - rop[283] - rop[284] - rop[285] + rop[290] + rop[293] - rop[295] - rop[296] - rop[304] - rop[312] - rop[318];
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@ -661,7 +661,7 @@ namespace Cantera {
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}
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void GRI_30_Kinetics::eval_ropnet(const double* c, const double* rf, const double* rkc, double* r) {
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void GRI_30_Kinetics::eval_ropnet(const doublereal * c, const doublereal * rf, const doublereal * rkc, doublereal * r) {
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r[0] = rf[0] * (c[2] * c[2] - rkc[0] * c[3]);
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r[1] = rf[1] * (c[2] * c[1] - rkc[1] * c[4]);
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r[2] = rf[2] * (c[2] * c[0] - rkc[2] * c[1] * c[4]);
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@ -42,10 +42,10 @@ namespace Cantera {
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void gri30_update_rates_T();
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void gri30_updateROP();
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void gri30_updateKc();
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void get_wdot(const doublereal* rop, doublereal* wdot);
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void update_kc(const double* grt, double c0, double* rkc);
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void update_rates(double t, double tlog, double* rf);
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void eval_ropnet(const double* c, const double* rf, const double* rkc, double* r);
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void get_wdot(const doublereal * rop, doublereal * wdot);
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void update_kc(const doublereal * grt, doublereal c0, doublereal * rkc);
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void update_rates(doublereal t, doublereal tlog, doublereal * rf);
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void eval_ropnet(const doublereal * c, const doublereal * rf, const doublereal * rkc, doublereal * r);
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};
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}
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@ -63,7 +63,7 @@ namespace Cantera {
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void writeGetNetProductionRates(std::ostream& s, int nsp, int nrxns) {
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int i, k;
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s << "void get_wdot(const double* rop, double* wdot) {" << std::endl;
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s << "void get_wdot(const doublereal * rop, doublereal * wdot) {" << std::endl;
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for (k = 0; k < nsp; k++) {
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s << " wdot[" << k << "] = ";
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doublereal net;
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@ -94,8 +94,8 @@ namespace Cantera {
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void writeUpdateKc(std::ostream& s, int nsp, int nrxns) {
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int i, k, n, nn, ir;
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s << "void update_kc(const double* a, "
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"double exp_c0, double* rkc) {" << endl;
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s << "void update_kc(const doublereal * a, "
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"doublereal exp_c0, doublereal* rkc) {" << endl;
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for (i = 0; i != m_nrev; i++) {
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//if (isReversible(i)) {
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ir = m_revindex[i];
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@ -134,8 +134,8 @@ namespace Cantera {
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void writeEvalRopnet(std::ostream& s) {
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int i;
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s << "void eval_ropnet(const double* c, "
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"const double* rf, const double* rkc, double* r) {" << endl;
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s << "void eval_ropnet(const doublereal* c, "
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"const doublereal * rf, const doublereal * rkc, doublereal* r) {" << endl;
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for (i = 0; i < m_ii; i++) {
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s << " r[" << i << "] = rf[" << i << "] * ("
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<< m_reactantWriter.mult(i);
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@ -151,8 +151,8 @@ namespace Cantera {
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void writeUpdateRates(std::ostream& s) {
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s << "void update_rates(double t, double tlog, double* rf) {" << endl;
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s << " double rt = 1.0/t;" << endl;
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s << "void update_rates(doublereal t, doublereal tlog, doublereal * rf) {" << endl;
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s << " doublereal rt = 1.0/t;" << endl;
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m_rates.writeUpdate(s, "rf");
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s << "}" << endl;
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}
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@ -38,7 +38,7 @@ namespace Cantera {
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// overloaded method of FuncEval. Called by the integrator to
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// get the initial conditions.
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void ImplicitChem::getInitialConditions(double t0, size_t leny, double* y)
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void ImplicitChem::getInitialConditions(doublereal t0, size_t leny, doublereal * y)
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{
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m_thermo->getMassFractions(y);
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m_h0 = m_thermo->enthalpy_mass();
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@ -132,8 +132,8 @@ namespace Cantera {
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// overloaded method of FuncEval. Called by the integrator to
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// get the initial conditions.
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void ImplicitSurfChem::getInitialConditions(double t0, size_t lenc,
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double* c)
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void ImplicitSurfChem::getInitialConditions(doublereal t0, size_t lenc,
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doublereal * c)
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{
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int loc = 0;
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for (int n = 0; n < m_nsurf; n++) {
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@ -234,7 +234,7 @@ namespace Cantera {
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/*
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* time scale - time over which to integrate equations
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*/
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double time_scale = timeScaleOverride;
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doublereal time_scale = timeScaleOverride;
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/*
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*
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*/
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@ -263,8 +263,8 @@ namespace Cantera {
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getConcSpecies(DATA_PTR(m_concSpecies));
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InterfaceKinetics *ik = m_vecKinPtrs[0];
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ThermoPhase &tp = ik->thermo(0);
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double TKelvin = tp.temperature();
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double PGas = tp.pressure();
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doublereal TKelvin = tp.temperature();
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doublereal PGas = tp.pressure();
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/*
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* Make sure that there is a common temperature and
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* pressure for all ThermoPhase objects belonging to the
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@ -275,8 +275,8 @@ namespace Cantera {
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setCommonState_TP(TKelvin, PGas);
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}
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double reltol = 1.0E-6;
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double atol = 1.0E-20;
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doublereal reltol = 1.0E-6;
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doublereal atol = 1.0E-20;
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/*
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* Install a filter for negative concentrations. One of the
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@ -379,7 +379,7 @@ namespace Cantera {
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* Pressure = Pascal
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*/
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void ImplicitSurfChem::
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setCommonState_TP(double TKelvin, double PresPa) {
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setCommonState_TP(doublereal TKelvin, doublereal PresPa) {
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int nphases = m_nsurf;
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for (int ip = 0; ip < nphases; ip++) {
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ThermoPhase *TP_ptr = m_surf[ip];
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@ -212,7 +212,7 @@ namespace Cantera {
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* @param TKelvin input temperature (kelvin)
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* @param PresPa input pressure in pascal.
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*/
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void setCommonState_TP(double TKelvin, double PresPa);
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void setCommonState_TP(doublereal TKelvin, doublereal PresPa);
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//! Returns a reference to the vector of pointers to the
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@ -245,25 +245,25 @@ namespace Cantera {
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* The lenth is equal to the sum of the number of surface
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* sites in all the surface phases
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*/
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void updateState(doublereal* y);
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void updateState(doublereal *y);
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//! vector of pointers to surface phases.
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std::vector<SurfPhase*> m_surf;
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std::vector<SurfPhase*> m_surf;
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//! Vector of pointers to bulk phases
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std::vector<ThermoPhase *> m_bulkPhases;
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std::vector<ThermoPhase *> m_bulkPhases;
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//! vector of pointers to InterfaceKinetics objects
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std::vector<InterfaceKinetics*> m_vecKinPtrs;
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std::vector<InterfaceKinetics*> m_vecKinPtrs;
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//! Vector of number of species in each Surface Phase
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vector_int m_nsp;
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vector_int m_nsp;
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//! index of the surface phase in each InterfaceKinetics object
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vector_int m_surfindex;
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vector_int m_surfindex;
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vector_int m_specStartIndex;
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vector_int m_specStartIndex;
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//! Total number of surface phases.
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/*!
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@ -425,7 +425,7 @@ namespace Cantera {
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*/
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doublereal eamod;
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#ifdef DEBUG_KIN_MODE
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double ea;
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doublereal ea;
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#endif
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int nct = m_beta.size();
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int irxn;
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class ImplicitSurfChem;
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/**
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* Holds mechanism-specific data.
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//! This class holds mechanism-specific data.
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/*!
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*
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*/
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class InterfaceKineticsData {
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public:
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m_ROP_ok(false),
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m_temp(0.0), m_logtemp(0.0)
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{}
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//! Virtual destructor
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virtual ~InterfaceKineticsData(){}
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doublereal m_logp0, m_logc0;
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doublereal m_logp0;
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doublereal m_logc0;
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array_fp m_ropf;
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array_fp m_ropr;
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array_fp m_ropnet;
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@ -136,7 +136,7 @@ namespace Cantera {
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vector_int ReactionPathDiagram::reactions() {
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int i, npaths = nPaths();
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double flmax = 0.0, flxratio;
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doublereal flmax = 0.0, flxratio;
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Path* p;
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for (i = 0; i < npaths; i++)
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{
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@ -163,7 +163,7 @@ namespace Cantera {
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}
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void ReactionPathDiagram::add(ReactionPathDiagram& d) {
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// double f1, f2;
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// doublereal f1, f2;
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// int nnodes = nNodes();
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// if (nnodes != d.nNodes()) {
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// throw CanteraError("ReactionPathDiagram::add",
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@ -205,7 +205,7 @@ namespace Cantera {
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}
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void ReactionPathDiagram::writeData(ostream& s) {
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double f1, f2;
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doublereal f1, f2;
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int nnodes = nNodes();
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int i1, i2, k1, k2;
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s << title << endl;
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@ -275,7 +275,7 @@ namespace Cantera {
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int nnodes = nNodes();
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int kbegin, kend, i1, i2, k1, k2;
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double flx;
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doublereal flx;
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// draw paths representing net flows
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if (flow_type == NetFlow)
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/// add a path to or from this node
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void addPath(Path* path);
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double outflow() {return m_out;}
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double inflow() {return m_in;}
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double netOutflow() {return m_out - m_in;}
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doublereal outflow() {return m_out;}
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doublereal inflow() {return m_in;}
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doublereal netOutflow() {return m_out - m_in;}
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void printPaths();
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protected:
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double m_in, m_out;
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doublereal m_in;
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doublereal m_out;
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path_list m_paths;
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};
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@ -216,10 +217,10 @@ namespace Cantera {
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doublereal x_size, y_size;
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std::string name, dot_options;
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flow_t flow_type;
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double scale;
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double arrow_width;
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doublereal scale;
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doublereal arrow_width;
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bool show_details;
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double arrow_hue;
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doublereal arrow_hue;
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protected:
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@ -321,7 +321,7 @@ namespace Cantera {
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}
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doublereal updateRC(doublereal logT, doublereal recipT) const {
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double lres = update(logT, recipT);
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doublereal lres = update(logT, recipT);
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return exp(lres);
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}
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@ -96,7 +96,7 @@ namespace Cantera {
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void checkRxnElementBalance(Kinetics& kin,
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const ReactionData &rdata, doublereal errorTolerance) {
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int index, klocal, n, kp, kr, m, nel;
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double kstoich;
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doublereal kstoich;
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map<string, double> bal, balr, balp;
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bal.clear();
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@ -351,8 +351,8 @@ namespace Cantera {
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int ispKinetics = kin.kineticsSpeciesIndex(spname);
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int ispPhaseIndex = kin.speciesPhaseIndex(ispKinetics);
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double ispMW = th.molecularWeights()[isp];
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double sc;
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doublereal ispMW = th.molecularWeights()[isp];
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doublereal sc;
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// loop over the reactants
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for (int n = 0; n < nr; n++) {
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@ -760,9 +760,9 @@ namespace Cantera {
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int np = rdata.products.size();
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for (int i = 0; i < np; i++) {
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int k = rdata.products[i];
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double po = rdata.porder[i];
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doublereal po = rdata.porder[i];
|
||||
AssertTrace(po == rdata.pstoich[i]);
|
||||
double chk = po - 1.0 * int(po);
|
||||
doublereal chk = po - 1.0 * int(po);
|
||||
if (chk != 0.0) {
|
||||
/*
|
||||
* put in a check here that k is a single species phase.
|
||||
|
|
@ -779,9 +779,9 @@ namespace Cantera {
|
|||
int nr = rdata.reactants.size();
|
||||
for (int i = 0; i < nr; i++) {
|
||||
int k = rdata.reactants[i];
|
||||
double ro = rdata.rorder[i];
|
||||
doublereal ro = rdata.rorder[i];
|
||||
AssertTrace(ro == rdata.rstoich[i]);
|
||||
double chk = ro - 1.0 * int(ro);
|
||||
doublereal chk = ro - 1.0 * int(ro);
|
||||
if (chk != 0.0) {
|
||||
/*
|
||||
* put in a check here that k is a single species phase.
|
||||
|
|
|
|||
|
|
@ -30,17 +30,17 @@ namespace Cantera {
|
|||
* STATIC ROUTINES DEFINED IN THIS FILE
|
||||
***************************************************************************/
|
||||
|
||||
static double calc_damping(double *x, double *dx, int dim, int *);
|
||||
static double calcWeightedNorm(const double [], const double dx[], int);
|
||||
static doublereal calc_damping(doublereal *x, doublereal *dx, int dim, int *);
|
||||
static doublereal calcWeightedNorm(const doublereal [], const doublereal dx[], int);
|
||||
|
||||
/***************************************************************************
|
||||
* LAPACK PROTOTYPES
|
||||
***************************************************************************/
|
||||
//#define FSUB_TYPE void
|
||||
// extern "C" {
|
||||
// extern FSUB_TYPE dgetrf_(int *, int *, double *, int *, int [], int *);
|
||||
// extern FSUB_TYPE dgetrs_(char *, int *, int *, double *, int *, int [],
|
||||
// double [], int *, int *, unsigned int);
|
||||
// extern FSUB_TYPE dgetrf_(int *, int *, doublereal *, int *, int [], int *);
|
||||
// extern FSUB_TYPE dgetrs_(char *, int *, int *, doublereal *, int *, int [],
|
||||
// doublereal [], int *, int *, unsigned int);
|
||||
// }
|
||||
/*****************************************************************************
|
||||
* PROTOTYPES and PREPROC DIRECTIVES FOR MISC. ROUTINES
|
||||
|
|
@ -208,10 +208,10 @@ namespace Cantera {
|
|||
* surface species production rate = 0 and that the bulk fractions are
|
||||
* proportional to their production rates.
|
||||
*/
|
||||
int solveSP::solveSurfProb(int ifunc, double time_scale, double TKelvin,
|
||||
double PGas, double reltol, double abstol)
|
||||
int solveSP::solveSurfProb(int ifunc, doublereal time_scale, doublereal TKelvin,
|
||||
doublereal PGas, doublereal reltol, doublereal abstol)
|
||||
{
|
||||
double EXTRA_ACCURACY = 0.001;
|
||||
doublereal EXTRA_ACCURACY = 0.001;
|
||||
if (ifunc == SFLUX_JACOBIAN) {
|
||||
EXTRA_ACCURACY *= 0.001;
|
||||
}
|
||||
|
|
@ -220,24 +220,24 @@ namespace Cantera {
|
|||
int label_t=-1; /* Species IDs for time control */
|
||||
int label_d; /* Species IDs for damping control */
|
||||
int label_t_old=-1;
|
||||
double label_factor = 1.0;
|
||||
doublereal label_factor = 1.0;
|
||||
int iter=0; // iteration number on numlinear solver
|
||||
int iter_max=1000; // maximum number of nonlinear iterations
|
||||
int nrhs=1;
|
||||
double deltaT = 1.0E-10; // Delta time step
|
||||
double damp=1.0, tmp;
|
||||
doublereal deltaT = 1.0E-10; // Delta time step
|
||||
doublereal damp=1.0, tmp;
|
||||
// Weighted L2 norm of the residual. Currently, this is only
|
||||
// used for IO purposes. It doesn't control convergence.
|
||||
// Therefore, it is turned off when DEBUG_SOLVESP isn't defined.
|
||||
double resid_norm;
|
||||
double inv_t = 0.0;
|
||||
double t_real = 0.0, update_norm = 1.0E6;
|
||||
doublereal resid_norm;
|
||||
doublereal inv_t = 0.0;
|
||||
doublereal t_real = 0.0, update_norm = 1.0E6;
|
||||
|
||||
bool do_time = false, not_converged = true;
|
||||
|
||||
#ifdef DEBUG_SOLVESP
|
||||
#ifdef DEBUG_SOLVESP_TIME
|
||||
double t1;
|
||||
doublereal t1;
|
||||
#endif
|
||||
#else
|
||||
if (m_ioflag > 1) {
|
||||
|
|
@ -548,7 +548,7 @@ namespace Cantera {
|
|||
/*
|
||||
* Update the surface states of the surface phases.
|
||||
*/
|
||||
void solveSP::updateState(const double *CSolnSP) {
|
||||
void solveSP::updateState(const doublereal *CSolnSP) {
|
||||
int loc = 0;
|
||||
for (int n = 0; n < m_numSurfPhases; n++) {
|
||||
m_ptrsSurfPhase[n]->setConcentrations(CSolnSP + loc);
|
||||
|
|
@ -565,7 +565,7 @@ namespace Cantera {
|
|||
/*
|
||||
* Update the mole fractions for phases which are part of the equation set
|
||||
*/
|
||||
void solveSP::updateMFSolnSP(double *XMolSolnSP) {
|
||||
void solveSP::updateMFSolnSP(doublereal *XMolSolnSP) {
|
||||
for (int isp = 0; isp < m_numSurfPhases; isp++) {
|
||||
int keqnStart = m_eqnIndexStartSolnPhase[isp];
|
||||
m_ptrsSurfPhase[isp]->getMoleFractions(XMolSolnSP + keqnStart);
|
||||
|
|
@ -582,7 +582,7 @@ namespace Cantera {
|
|||
* Update the mole fractions for phases which are part of a single
|
||||
* interfacial kinetics object
|
||||
*/
|
||||
void solveSP::updateMFKinSpecies(double *XMolKinSpecies, int isp) {
|
||||
void solveSP::updateMFKinSpecies(doublereal *XMolKinSpecies, int isp) {
|
||||
InterfaceKinetics *m_kin = m_objects[isp];
|
||||
int nph = m_kin->nPhases();
|
||||
for (int iph = 0; iph < nph; iph++) {
|
||||
|
|
@ -596,11 +596,11 @@ namespace Cantera {
|
|||
* Update the vector that keeps track of the largest species in each
|
||||
* surface phase.
|
||||
*/
|
||||
void solveSP::evalSurfLarge(const double *CSolnSP) {
|
||||
void solveSP::evalSurfLarge(const doublereal *CSolnSP) {
|
||||
int kindexSP = 0;
|
||||
for (int isp = 0; isp < m_numSurfPhases; isp++) {
|
||||
int nsp = m_nSpeciesSurfPhase[isp];
|
||||
double Clarge = CSolnSP[kindexSP];
|
||||
doublereal Clarge = CSolnSP[kindexSP];
|
||||
m_spSurfLarge[isp] = 0;
|
||||
kindexSP++;
|
||||
for (int k = 1; k < nsp; k++, kindexSP++) {
|
||||
|
|
@ -622,14 +622,14 @@ namespace Cantera {
|
|||
* This routine uses the m_numEqn1 and m_netProductionRatesSave vectors
|
||||
* as temporary internal storage.
|
||||
*/
|
||||
void solveSP::fun_eval(double* resid, const double *CSoln,
|
||||
const double *CSolnOld, const bool do_time,
|
||||
const double deltaT)
|
||||
void solveSP::fun_eval(doublereal * resid, const doublereal *CSoln,
|
||||
const doublereal *CSolnOld, const bool do_time,
|
||||
const doublereal deltaT)
|
||||
{
|
||||
int isp, nsp, kstart, k, kindexSP, kins, kspecial;
|
||||
double lenScale = 1.0E-9;
|
||||
double sd = 0.0;
|
||||
double grRate;
|
||||
doublereal lenScale = 1.0E-9;
|
||||
doublereal sd = 0.0;
|
||||
doublereal grRate;
|
||||
if (m_numSurfPhases > 0) {
|
||||
/*
|
||||
* update the surface concentrations with the input surface
|
||||
|
|
@ -690,7 +690,7 @@ namespace Cantera {
|
|||
if (m_bulkFunc == BULK_DEPOSITION) {
|
||||
kindexSP = m_numTotSurfSpecies;
|
||||
for (isp = 0; isp < m_numBulkPhasesSS; isp++) {
|
||||
double *XBlk = DATA_PTR(m_numEqn1);
|
||||
doublereal *XBlk = DATA_PTR(m_numEqn1);
|
||||
//ThermoPhase *THptr = m_bulkPhasePtrs[isp];
|
||||
//THptr->getMoleFractions(XBlk);
|
||||
nsp = m_nSpeciesSurfPhase[isp];
|
||||
|
|
@ -743,14 +743,14 @@ namespace Cantera {
|
|||
* This routine uses the m_numEqn2 vector
|
||||
* as temporary internal storage.
|
||||
*/
|
||||
void solveSP::resjac_eval(std::vector<double*> &JacCol,
|
||||
double resid[], double CSoln[],
|
||||
const double CSolnOld[], const bool do_time,
|
||||
const double deltaT)
|
||||
void solveSP::resjac_eval(std::vector<doublereal *> &JacCol,
|
||||
doublereal resid[], doublereal CSoln[],
|
||||
const doublereal CSolnOld[], const bool do_time,
|
||||
const doublereal deltaT)
|
||||
{
|
||||
int kColIndex = 0, nsp, jsp, i, kCol;
|
||||
double dc, cSave, sd;
|
||||
double *col_j;
|
||||
doublereal dc, cSave, sd;
|
||||
doublereal *col_j;
|
||||
/*
|
||||
* Calculate the residual
|
||||
*/
|
||||
|
|
@ -798,7 +798,7 @@ namespace Cantera {
|
|||
|
||||
#define APPROACH 0.80
|
||||
|
||||
static double calc_damping(double x[], double dxneg[], int dim, int *label)
|
||||
static doublereal calc_damping(doublereal x[], doublereal dxneg[], int dim, int *label)
|
||||
|
||||
/* This function calculates a damping factor for the Newton iteration update
|
||||
* vector, dxneg, to insure that all site and bulk fractions, x, remain
|
||||
|
|
@ -813,8 +813,8 @@ namespace Cantera {
|
|||
|
||||
{
|
||||
int i;
|
||||
double damp = 1.0, xnew, xtop, xbot;
|
||||
static double damp_old = 1.0;
|
||||
doublereal damp = 1.0, xnew, xtop, xbot;
|
||||
static doublereal damp_old = 1.0;
|
||||
|
||||
*label = -1;
|
||||
|
||||
|
|
@ -873,9 +873,9 @@ namespace Cantera {
|
|||
* This function calculates the norm of an update, dx[],
|
||||
* based on the weighted values of x.
|
||||
*/
|
||||
static double calcWeightedNorm(const double wtX[], const double dx[], int dim) {
|
||||
double norm = 0.0;
|
||||
double tmp;
|
||||
static doublereal calcWeightedNorm(const doublereal wtX[], const doublereal dx[], int dim) {
|
||||
doublereal norm = 0.0;
|
||||
doublereal tmp;
|
||||
if (dim == 0) return 0.0;
|
||||
for (int i = 0; i < dim; i++) {
|
||||
tmp = dx[i] / wtX[i];
|
||||
|
|
@ -889,12 +889,12 @@ namespace Cantera {
|
|||
* concentration unknowns and the residual unknowns.
|
||||
*
|
||||
*/
|
||||
void solveSP::calcWeights(double wtSpecies[], double wtResid[],
|
||||
const Array2D &Jac, const double CSoln[],
|
||||
const double abstol, const double reltol)
|
||||
void solveSP::calcWeights(doublereal wtSpecies[], doublereal wtResid[],
|
||||
const Array2D &Jac, const doublereal CSoln[],
|
||||
const doublereal abstol, const doublereal reltol)
|
||||
{
|
||||
int k, jcol, kindex, isp, nsp;
|
||||
double sd;
|
||||
doublereal sd;
|
||||
/*
|
||||
* First calculate the weighting factor for the concentrations of
|
||||
* the surface species and bulk species.
|
||||
|
|
@ -941,13 +941,13 @@ namespace Cantera {
|
|||
*
|
||||
* Maximum time step set to time_scale.
|
||||
*/
|
||||
double solveSP::
|
||||
calc_t(double netProdRateSolnSP[], double XMolSolnSP[],
|
||||
int *label, int *label_old, double *label_factor, int ioflag)
|
||||
doublereal solveSP::
|
||||
calc_t(doublereal netProdRateSolnSP[], doublereal XMolSolnSP[],
|
||||
int *label, int *label_old, doublereal *label_factor, int ioflag)
|
||||
{
|
||||
int k, isp, nsp, kstart;
|
||||
double inv_timeScale = 1.0E-10;
|
||||
double sden, tmp;
|
||||
doublereal inv_timeScale = 1.0E-10;
|
||||
doublereal sden, tmp;
|
||||
int kindexSP = 0;
|
||||
*label = 0;
|
||||
int ispSpecial = 0;
|
||||
|
|
@ -1025,8 +1025,8 @@ namespace Cantera {
|
|||
*/
|
||||
#ifdef DEBUG_SOLVESP
|
||||
void solveSP::printResJac(int ioflag, int neq, const Array2D &Jac,
|
||||
double resid[], double wtRes[],
|
||||
double norm)
|
||||
doublereal resid[], doublereal wtRes[],
|
||||
doublereal norm)
|
||||
{
|
||||
int i, j, isp, nsp, irowKSI, irowISP;
|
||||
int kstartKSI;
|
||||
|
|
@ -1085,11 +1085,11 @@ namespace Cantera {
|
|||
/*
|
||||
* Optional printing at the start of the solveSP problem
|
||||
*/
|
||||
void solveSP::print_header(int ioflag, int ifunc, double time_scale,
|
||||
int damping, double reltol, double abstol,
|
||||
double TKelvin,
|
||||
double PGas, double netProdRate[],
|
||||
double XMolKinSpecies[]) {
|
||||
void solveSP::print_header(int ioflag, int ifunc, doublereal time_scale,
|
||||
int damping, doublereal reltol, doublereal abstol,
|
||||
doublereal TKelvin,
|
||||
doublereal PGas, doublereal netProdRate[],
|
||||
doublereal XMolKinSpecies[]) {
|
||||
if (ioflag) {
|
||||
printf("\n================================ SOLVESP CALL SETUP "
|
||||
"========================================\n");
|
||||
|
|
@ -1194,13 +1194,13 @@ namespace Cantera {
|
|||
}
|
||||
}
|
||||
|
||||
void solveSP::printIteration(int ioflag, double damp, int label_d,
|
||||
void solveSP::printIteration(int ioflag, doublereal damp, int label_d,
|
||||
int label_t,
|
||||
double inv_t, double t_real, int iter,
|
||||
double update_norm, double resid_norm,
|
||||
double netProdRate[], double CSolnSP[],
|
||||
double resid[], double XMolSolnSP[],
|
||||
double wtSpecies[], int dim, bool do_time)
|
||||
doublereal inv_t, doublereal t_real, int iter,
|
||||
doublereal update_norm, doublereal resid_norm,
|
||||
doublereal netProdRate[], doublereal CSolnSP[],
|
||||
doublereal resid[], doublereal XMolSolnSP[],
|
||||
doublereal wtSpecies[], int dim, bool do_time)
|
||||
{
|
||||
int i, k;
|
||||
string nm;
|
||||
|
|
@ -1278,14 +1278,14 @@ namespace Cantera {
|
|||
} /* printIteration */
|
||||
|
||||
|
||||
void solveSP::printFinal(int ioflag, double damp, int label_d, int label_t,
|
||||
double inv_t, double t_real, int iter,
|
||||
double update_norm, double resid_norm,
|
||||
double netProdRateKinSpecies[], const double CSolnSP[],
|
||||
const double resid[], double XMolSolnSP[],
|
||||
const double wtSpecies[], const double wtRes[],
|
||||
void solveSP::printFinal(int ioflag, doublereal damp, int label_d, int label_t,
|
||||
doublereal inv_t, doublereal t_real, int iter,
|
||||
doublereal update_norm, doublereal resid_norm,
|
||||
doublereal netProdRateKinSpecies[], const doublereal CSolnSP[],
|
||||
const doublereal resid[], doublereal XMolSolnSP[],
|
||||
const doublereal wtSpecies[], const doublereal wtRes[],
|
||||
int dim, bool do_time,
|
||||
double TKelvin, double PGas)
|
||||
doublereal TKelvin, doublereal PGas)
|
||||
{
|
||||
int i, k;
|
||||
string nm;
|
||||
|
|
@ -1363,7 +1363,7 @@ namespace Cantera {
|
|||
}
|
||||
printf("---------------------------------------------------------------"
|
||||
"---------------------------------------------\n");
|
||||
double *XMolKinSpecies = DATA_PTR(m_numEqn2);
|
||||
doublereal *XMolKinSpecies = DATA_PTR(m_numEqn2);
|
||||
kindexSP = 0;
|
||||
for (int isp = 0; isp < m_numSurfPhases; isp++) {
|
||||
InterfaceKinetics *m_kin = m_objects[isp];
|
||||
|
|
@ -1417,7 +1417,7 @@ namespace Cantera {
|
|||
|
||||
#ifdef DEBUG_SOLVESP
|
||||
void solveSP::
|
||||
printIterationHeader(int ioflag, double damp,double inv_t, double t_real,
|
||||
printIterationHeader(int ioflag, doublereal damp,doublereal inv_t, doublereal t_real,
|
||||
int iter, bool do_time)
|
||||
{
|
||||
if (ioflag > 1) {
|
||||
|
|
|
|||
|
|
@ -249,45 +249,45 @@ namespace Cantera {
|
|||
* Note the actual converged solution is returned as part of the
|
||||
* internal state of the InterfaceKinetics objects.
|
||||
*/
|
||||
int solveSurfProb(int ifunc, double time_scale, double TKelvin,
|
||||
double PGas, double reltol, double abstol);
|
||||
int solveSurfProb(int ifunc, doublereal time_scale, doublereal TKelvin,
|
||||
doublereal PGas, doublereal reltol, doublereal abstol);
|
||||
|
||||
private:
|
||||
|
||||
//! Printing routine that gets called at the start of every
|
||||
//! invocation
|
||||
void print_header(int ioflag, int ifunc, double time_scale,
|
||||
int damping, double reltol, double abstol,
|
||||
double TKelvin, double PGas, double netProdRate[],
|
||||
double XMolKinSpecies[]);
|
||||
void print_header(int ioflag, int ifunc, doublereal time_scale,
|
||||
int damping, doublereal reltol, doublereal abstol,
|
||||
doublereal TKelvin, doublereal PGas, doublereal netProdRate[],
|
||||
doublereal XMolKinSpecies[]);
|
||||
|
||||
#ifdef DEBUG_SOLVESP
|
||||
|
||||
void printResJac(int ioflag, int neq, const Array2D &Jac,
|
||||
double resid[], double wtResid[], double norm);
|
||||
doublereal resid[], doublereal wtResid[], doublereal norm);
|
||||
#endif
|
||||
|
||||
//! Printing routine that gets called after every iteration
|
||||
void printIteration(int ioflag, double damp, int label_d, int label_t,
|
||||
double inv_t, double t_real, int iter,
|
||||
double update_norm, double resid_norm,
|
||||
double netProdRate[], double CSolnSP[],
|
||||
double resid[], double XMolSolnSP[],
|
||||
double wtSpecies[], int dim, bool do_time);
|
||||
void printIteration(int ioflag, doublereal damp, int label_d, int label_t,
|
||||
doublereal inv_t, doublereal t_real, int iter,
|
||||
doublereal update_norm, doublereal resid_norm,
|
||||
doublereal netProdRate[], doublereal CSolnSP[],
|
||||
doublereal resid[], doublereal XMolSolnSP[],
|
||||
doublereal wtSpecies[], int dim, bool do_time);
|
||||
|
||||
|
||||
//! Print a summary of the solution
|
||||
/*!
|
||||
*
|
||||
*/
|
||||
void printFinal(int ioflag, double damp, int label_d, int label_t,
|
||||
double inv_t, double t_real, int iter,
|
||||
double update_norm, double resid_norm,
|
||||
double netProdRateKinSpecies[], const double CSolnSP[],
|
||||
const double resid[], double XMolSolnSP[],
|
||||
const double wtSpecies[], const double wtRes[],
|
||||
void printFinal(int ioflag, doublereal damp, int label_d, int label_t,
|
||||
doublereal inv_t, doublereal t_real, int iter,
|
||||
doublereal update_norm, doublereal resid_norm,
|
||||
doublereal netProdRateKinSpecies[], const doublereal CSolnSP[],
|
||||
const doublereal resid[], doublereal XMolSolnSP[],
|
||||
const doublereal wtSpecies[], const doublereal wtRes[],
|
||||
int dim, bool do_time,
|
||||
double TKelvin, double PGas);
|
||||
doublereal TKelvin, doublereal PGas);
|
||||
|
||||
//! Calculate a conservative delta T to use in a pseudo-steady state
|
||||
//! algorithm
|
||||
|
|
@ -320,9 +320,9 @@ namespace Cantera {
|
|||
*
|
||||
* @return Returns the 1. / delta T to be used on the next step
|
||||
*/
|
||||
double calc_t(double netProdRateSolnSP[], double XMolSolnSP[],
|
||||
doublereal calc_t(doublereal netProdRateSolnSP[], doublereal XMolSolnSP[],
|
||||
int *label, int *label_old,
|
||||
double *label_factor, int ioflag);
|
||||
doublereal *label_factor, int ioflag);
|
||||
|
||||
//! Calculate the solution and residual weights
|
||||
/*!
|
||||
|
|
@ -335,9 +335,9 @@ namespace Cantera {
|
|||
* @param abstol Absolute error tolerance
|
||||
* @param reltol Relative error tolerance
|
||||
*/
|
||||
void calcWeights(double wtSpecies[], double wtResid[],
|
||||
const Array2D &Jac, const double CSolnSP[],
|
||||
const double abstol, const double reltol);
|
||||
void calcWeights(doublereal wtSpecies[], doublereal wtResid[],
|
||||
const Array2D &Jac, const doublereal CSolnSP[],
|
||||
const doublereal abstol, const doublereal reltol);
|
||||
|
||||
#ifdef DEBUG_SOLVESP
|
||||
//! Utility routine to print a header for high lvls of debugging
|
||||
|
|
@ -350,22 +350,22 @@ namespace Cantera {
|
|||
* @param do_time boolean indicating whether time stepping is taking
|
||||
* place
|
||||
*/
|
||||
void printIterationHeader(int ioflag, double damp,
|
||||
double inv_t, double t_real, int iter,
|
||||
void printIterationHeader(int ioflag, doublereal damp,
|
||||
doublereal inv_t, doublereal t_real, int iter,
|
||||
bool do_time);
|
||||
#endif
|
||||
|
||||
/**
|
||||
* Update the surface states of the surface phases.
|
||||
*/
|
||||
void updateState(const double* cSurfSpec);
|
||||
void updateState(const doublereal *cSurfSpec);
|
||||
|
||||
//! Update mole fraction vector consisting of unknowns in surface problem
|
||||
/*!
|
||||
* @param XMolSolnSP Vector of mole fractions for the unknowns in the
|
||||
* surface problem.
|
||||
*/
|
||||
void updateMFSolnSP(double *XMolSolnSP);
|
||||
void updateMFSolnSP(doublereal * XMolSolnSP);
|
||||
|
||||
//! Update the mole fraction vector for a specific kinetic species vector
|
||||
//! corresponding to one InterfaceKinetics object
|
||||
|
|
@ -376,7 +376,7 @@ namespace Cantera {
|
|||
* phases in the InterfaceKinetics object
|
||||
* @param isp ID of the InterfaceKinetics Object.
|
||||
*/
|
||||
void updateMFKinSpecies(double *XMolKinSp, int isp);
|
||||
void updateMFKinSpecies(doublereal *XMolKinSp, int isp);
|
||||
|
||||
|
||||
//! Update the vector that keeps track of the largest species in each
|
||||
|
|
@ -385,7 +385,7 @@ namespace Cantera {
|
|||
* @param CsolnSP Vector of the current values of the surface concentrations
|
||||
* in all of the surface species.
|
||||
*/
|
||||
void evalSurfLarge(const double *CSolnSP);
|
||||
void evalSurfLarge(const doublereal *CSolnSP);
|
||||
|
||||
//! Main Function evalulation
|
||||
/*!
|
||||
|
|
@ -398,8 +398,8 @@ namespace Cantera {
|
|||
* @param do_time Calculate a time dependent residual
|
||||
* @param deltaT Delta time for time dependent problem.
|
||||
*/
|
||||
void fun_eval(double* resid, const double *CSolnSP,
|
||||
const double *CSolnOldSP, const bool do_time, const double deltaT);
|
||||
void fun_eval(doublereal* resid, const doublereal *CSolnSP,
|
||||
const doublereal *CSolnOldSP, const bool do_time, const doublereal deltaT);
|
||||
|
||||
//! Main routine that calculates the current residual and Jacobian
|
||||
/*!
|
||||
|
|
@ -414,10 +414,10 @@ namespace Cantera {
|
|||
* @param do_time Calculate a time dependent residual
|
||||
* @param deltaT Delta time for time dependent problem.
|
||||
*/
|
||||
void resjac_eval(std::vector<double*>& JacCol, double* resid,
|
||||
double *CSolnSP,
|
||||
const double *CSolnSPOld, const bool do_time,
|
||||
const double deltaT);
|
||||
void resjac_eval(std::vector<doublereal *>& JacCol, doublereal * resid,
|
||||
doublereal *CSolnSP,
|
||||
const doublereal *CSolnSPOld, const bool do_time,
|
||||
const doublereal deltaT);
|
||||
|
||||
//! Pointer to the manager of the implicit surface chemistry
|
||||
//! problem
|
||||
|
|
@ -581,10 +581,10 @@ namespace Cantera {
|
|||
/*!
|
||||
* units are (kmol/m2)
|
||||
*/
|
||||
double m_atol;
|
||||
doublereal m_atol;
|
||||
|
||||
//! m_rtol is the relative error tolerance.
|
||||
double m_rtol;
|
||||
doublereal m_rtol;
|
||||
|
||||
//! maximum value of the time step
|
||||
/*!
|
||||
|
|
@ -669,7 +669,7 @@ namespace Cantera {
|
|||
* The "dim" by "dim" computed Jacobian matrix for the
|
||||
* local Newton's method.
|
||||
*/
|
||||
std::vector<double *> m_JacCol;
|
||||
std::vector<doublereal *> m_JacCol;
|
||||
|
||||
//! Jacobian
|
||||
/*!
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue