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Cantera/src/State.cpp
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177
Cantera/src/State.cpp
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/**
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*
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* @file State.cpp
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*
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* This file implements class State.
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*/
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/*
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* $Author$
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* $Date$
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* $Revision$
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*
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* Copyright 2003 California Institute of Technology
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* See file License.txt for licensing information
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*
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*/
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#include "utilities.h"
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//#include "updaters.h"
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#include "ctexceptions.h"
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#include "State.h"
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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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State::~State() {}
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/// The mole fraction of species k.
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doublereal State::moleFraction(int k) const {
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if (k >= 0 && k < m_kk) {
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return m_ym[k] * m_mmw;
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}
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else {
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throw CanteraError("State:moleFraction",
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"illegal species index number");
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}
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}
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void State::setMoleFractions(const doublereal* x) {
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int k;
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doublereal sum = 0.0, norm = 0.0;
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sum = dot(x, x + m_kk, m_molwts.begin());
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for (k = 0; k != m_kk; ++k) {
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m_ym[k] = x[k] / sum;
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m_y[k] = m_molwts[k]*m_ym[k];
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norm += x[k];
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}
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m_mmw = sum/norm;
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//m_C_updater.need_update();
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}
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void State::setMoleFractions_NoNorm(const doublereal* x) {
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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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//m_C_updater.need_update();
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}
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/// Mass fraction of species k.
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doublereal State::massFraction(int k) const {
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if (k >= 0 && k < m_kk) {
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return m_y[k];
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}
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else {
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throw CanteraError("State:massFraction",
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"illegal species index number");
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}
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}
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void State::setMassFractions(const doublereal* y) {
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doublereal norm = 0.0, sum = 0.0;
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int k;
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for (k = 0; k != m_kk; ++k) {
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norm += y[k];
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}
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scale(y, y + m_kk, m_y.begin(), 1.0/norm);
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for (k = 0; k != m_kk; ++k) {
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m_ym[k] = m_y[k] * m_rmolwts[k];
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sum += m_ym[k];
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}
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m_mmw = 1.0/sum;
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////m_C_updater.need_update();
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}
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void State::setMassFractions_NoNorm(const doublereal* y) {
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int k;
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doublereal sum = 0.0;
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for (k = 0; k != m_kk; ++k) {
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m_y[k] = y[k];
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m_ym[k] = m_y[k] * m_rmolwts[k];
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sum += m_ym[k];
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}
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m_mmw = 1.0/sum;
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//copy(y, y + m_kk, m_y.begin());
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//m_C_updater.need_update();
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}
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/// Evaluate \f$ \sum_k X_k \log X_k \f$.
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doublereal State::sum_xlogx() const {
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return m_mmw*_sum_xlogx(m_ym.begin(), m_ym.end()) + log(m_mmw);
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}
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/// Evaluate \f$ \sum_k X_k \log Q_k \f$.
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doublereal State::sum_xlogQ(doublereal* Q) const {
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return m_mmw * _sum_xlogQ(m_ym.begin(), m_ym.end(), Q);
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}
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/// set the concentrations to the specified values
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void State::setConcentrations(const doublereal* c) {
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int k;
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doublereal sum = 0.0, norm = 0.0;
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for (k = 0; k != m_kk; ++k) {
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sum += c[k]*m_molwts[k];
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norm += c[k];
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}
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m_mmw = sum/norm;
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setDensity(sum);
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doublereal rsum = 1.0/sum;
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for (k = 0; k != m_kk; ++k) {
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m_ym[k] = c[k] * rsum;
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m_y[k] = m_ym[k] * m_molwts[k];
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}
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//m_C_updater.need_update();
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}
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void State::init(const array_fp& mw) {
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m_kk = mw.size();
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m_molwts.resize(m_kk);
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m_rmolwts.resize(m_kk);
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m_y.resize(m_kk, 0.0);
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m_ym.resize(m_kk, 0.0);
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copy(mw.begin(), mw.end(), m_molwts.begin());
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for (int k = 0; k < m_kk; k++) {
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if (m_molwts[k] < 0.0) {
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throw CanteraError("State::init",
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"negative molecular weight for species number "+int2str(k));
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}
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/*
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* Some surface phases may define species representing empty sites that
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* have zero molecular weight. Give them a very small molecular weight to
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* avoid dividing by zero.
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*/
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if (m_molwts[k] < Tiny) m_molwts[k] = Tiny;
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m_rmolwts[k] = 1.0/m_molwts[k];
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}
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}
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}
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