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Dave Goodwin
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79cdac83b9
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7 changed files with 39 additions and 29 deletions
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@ -133,10 +133,11 @@ namespace Cantera {
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template<class InputIter, class InputIter2>
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inline doublereal dot(InputIter x_begin, InputIter x_end,
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InputIter2 y_begin) {
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doublereal sum = 0.0;
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for(; x_begin != x_end; ++x_begin, ++y_begin)
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sum += *x_begin * *y_begin;
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return sum;
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return inner_product(x_begin, x_end, y_begin, 0.0);
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//doublereal sum = 0.0;
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//for(; x_begin != x_end; ++x_begin, ++y_begin)
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//sum += *x_begin * *y_begin;
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//return sum;
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}
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//! Multiply elements of an array by a scale factor.
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@ -1,3 +1,4 @@
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/**
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* @file BasisOptimize.cpp
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* Functions which calculation optimized basis of the
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@ -82,7 +83,7 @@ int Cantera::BasisOptimize(int *usedZeroedSpecies, bool doFormRxn,
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vector_int & orderVectorElements,
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vector_fp & formRxnMatrix) {
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int j, jj, k, kk, l, i, jl, ml;
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int j, jj, k=0, kk, l, i, jl, ml;
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bool lindep;
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std::string ename;
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std::string sname;
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@ -615,7 +616,7 @@ int Cantera::ElemRearrange(int nComponents, const vector_fp & elementAbundances,
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vector_int & orderVectorSpecies,
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vector_int & orderVectorElements) {
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int j, k, l, i, jl, ml, jr, ielem, jj, kk;
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int j, k, l, i, jl, ml, jr, ielem, jj, kk=0;
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bool lindep = false;
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int nelements = mphase->nElements();
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@ -182,8 +182,11 @@ namespace Cantera {
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// mixture object.
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MultiPhase::phase_t& MultiPhase::phase(index_t n) {
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if (!m_init) init();
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m_phase[n]->setState_TPX(m_temp, m_press,
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DATA_PTR(m_moleFractions) + m_spstart[n]);
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m_phase[n]->setTemperature(m_temp);
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m_phase[n]->setMoleFractions_NoNorm(DATA_PTR(m_moleFractions) + m_spstart[n]);
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m_phase[n]->setPressure(m_press);
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//m_phase[n]->setState_TPX(m_temp, m_press,
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// DATA_PTR(m_moleFractions) + m_spstart[n]);
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return *m_phase[n];
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}
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@ -12,6 +12,7 @@ namespace Cantera {
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const doublereal TINY = 1.0e-20;
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#if defined(WITH_HTML_LOGS)
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/// Used to print reaction equations. Given a stoichiometric
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/// coefficient 'nu' and a chemical symbol 'sym', return a string
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/// for this species in the reaction.
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@ -30,7 +31,7 @@ namespace Cantera {
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string s = fp2str(fabs(nu));
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return strt + s + " " + sym;
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}
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#endif
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/// Constructor. Construct a multiphase equilibrium manager for a
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/// multiphase mixture.
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@ -475,7 +476,7 @@ namespace Cantera {
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}
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}
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#if defined(WITH_HTML_LOGS)
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void MultiPhaseEquil::printInfo() {
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index_t m, ik, k;
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beginLogGroup("info");
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@ -523,6 +524,7 @@ namespace Cantera {
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}
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return sr + " <=> " + sp;
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}
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#endif
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void MultiPhaseEquil::step(doublereal omega, vector_fp& deltaN) {
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index_t k, ik;
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@ -726,10 +728,6 @@ namespace Cantera {
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}
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}
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sum -= psum / (fabs(m_mix->phaseMoles(ip)) + TINY);
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// if (ISNAN(sum)) {
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// cout << " sum is nan. " << endl;
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// cout << psum << " " << m_mix->phaseMoles(ip) << endl;
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// }
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}
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}
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rfctr = term1 + csum + sum;
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@ -737,16 +735,8 @@ namespace Cantera {
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fctr = 1.0;
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else
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fctr = 1.0/(term1 + csum + sum);
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// if (ISNAN(fctr)) {
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// cout << "fctr is nan." << endl;
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// cout << term1 << " " << csum << " " << sum << " " << TINY << endl;
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//}
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}
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dxi[j] = -fctr*dg_rt;
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//if (ISNAN(dxi[j])) {
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// cout << "nan detected. " << endl;
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// cout << fctr << " " << dg_rt << endl;
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//}
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index_t m;
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for (m = 0; m < m_nel; m++) {
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@ -58,10 +58,15 @@ namespace Cantera {
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doublereal equilibrate(int XY, doublereal err = 1.0e-9,
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int maxsteps = 1000, int loglevel=-99);
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std::string reactionString(index_t j);
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doublereal error();
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#if defined(WITH_HTML_LOGS)
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std::string reactionString(index_t j);
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void printInfo();
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#else
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inline std::string reactionString(index_t j) { return std::string(""); }
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inline void printInfo() {}
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#endif
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void setInitialMixMoles() {
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setInitialMoles();
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@ -28,6 +28,13 @@
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using namespace std;
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template<class T> struct timesConstant : public unary_function<T, double>
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{
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timesConstant(T c) : m_c(c) {}
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double operator()(T x) {return m_c * x;}
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T m_c;
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};
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namespace Cantera {
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State::State() : m_kk(0), m_temp(0.0), m_dens(0.001), m_mmw(0.0) {}
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@ -95,10 +102,13 @@ namespace Cantera {
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int k;
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m_mmw = dot(x, x + m_kk, m_molwts.begin());
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doublereal rmmw = 1.0/m_mmw;
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for (k = 0; k != m_kk; ++k) {
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m_ym[k] = x[k]*rmmw;
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m_y[k] = m_ym[k] * m_molwts[k];
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}
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//for (k = 0; k != m_kk; ++k) {
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// m_ym[k] = x[k]*rmmw;
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//m_y[k] = m_ym[k] * m_molwts[k];
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//}
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transform(x, x + m_kk, m_ym.begin(), timesConstant<double>(rmmw));
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transform(m_y.begin(), m_y.begin() + m_kk, m_molwts.begin(),
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m_y.begin(), multiplies<double>());
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}
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doublereal State::massFraction(int k) const {
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@ -19,6 +19,7 @@
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#define CT_STATE2_H
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#include "ct_defs.h"
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#include "utilities.h"
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namespace Cantera {
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@ -334,7 +335,6 @@ namespace Cantera {
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//! True if the number species has been set
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bool ready() const { return (m_kk > 0); }
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protected:
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/**
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