1500 lines
39 KiB
C++
1500 lines
39 KiB
C++
/**
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* @file ct.cpp
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* Cantera interface library. This library of functions is designed
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* to encapsulate Cantera functionality and make it available for
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* use in languages and applications other than C++. A set of
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* library functions is provided that are declared "extern C". All
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* Cantera objects are stored and referenced by integers - no
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* pointers are passed to or from the calling application.
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*/
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// This file is part of Cantera. See License.txt in the top-level directory or
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// at http://www.cantera.org/license.txt for license and copyright information.
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#define CANTERA_USE_INTERNAL
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#include "cantera/clib/ct.h"
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// Cantera includes
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#include "cantera/kinetics/KineticsFactory.h"
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#include "cantera/transport/TransportFactory.h"
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#include "cantera/base/ctml.h"
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#include "cantera/kinetics/importKinetics.h"
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#include "cantera/thermo/ThermoFactory.h"
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#include "Cabinet.h"
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#include "cantera/kinetics/InterfaceKinetics.h"
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#include "cantera/thermo/PureFluidPhase.h"
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using namespace std;
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using namespace Cantera;
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typedef Cabinet<ThermoPhase> ThermoCabinet;
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typedef Cabinet<Kinetics> KineticsCabinet;
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typedef Cabinet<Transport> TransportCabinet;
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typedef Cabinet<XML_Node, false> XmlCabinet;
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template<> ThermoCabinet* ThermoCabinet::s_storage = 0;
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template<> KineticsCabinet* KineticsCabinet::s_storage = 0;
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template<> TransportCabinet* TransportCabinet::s_storage = 0;
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/**
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* Exported functions.
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*/
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extern "C" {
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int ct_appdelete()
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{
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try {
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appdelete();
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return 0;
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} catch (...) {
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return handleAllExceptions(-1, ERR);
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}
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}
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//--------------- Phase ---------------------//
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size_t thermo_nElements(int n)
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{
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try {
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return ThermoCabinet::item(n).nElements();
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} catch (...) {
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return handleAllExceptions(npos, npos);
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}
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}
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size_t thermo_nSpecies(int n)
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{
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try {
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return ThermoCabinet::item(n).nSpecies();
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} catch (...) {
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return handleAllExceptions(npos, npos);
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}
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}
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doublereal thermo_temperature(int n)
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{
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try {
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return ThermoCabinet::item(n).temperature();
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} catch (...) {
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return handleAllExceptions(DERR, DERR);
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}
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}
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int thermo_setTemperature(int n, double t)
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{
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try {
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ThermoCabinet::item(n).setTemperature(t);
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} catch (...) {
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return handleAllExceptions(-1, ERR);
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}
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return 0;
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}
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doublereal thermo_density(int n)
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{
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try {
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return ThermoCabinet::item(n).density();
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} catch (...) {
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return handleAllExceptions(DERR, DERR);
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}
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}
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int thermo_setDensity(int n, double rho)
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{
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if (rho < 0.0) {
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return -1;
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}
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try {
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ThermoCabinet::item(n).setDensity(rho);
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} catch (...) {
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return handleAllExceptions(-1, ERR);
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}
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return 0;
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}
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doublereal thermo_molarDensity(int n)
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{
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try {
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return ThermoCabinet::item(n).molarDensity();
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} catch (...) {
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return handleAllExceptions(DERR, DERR);
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}
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}
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int thermo_setMolarDensity(int n, double ndens)
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{
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if (ndens < 0.0) {
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return -1;
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}
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try {
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ThermoCabinet::item(n).setMolarDensity(ndens);
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} catch (...) {
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return handleAllExceptions(-1, ERR);
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}
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return 0;
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}
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doublereal thermo_meanMolecularWeight(int n)
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{
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try {
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return ThermoCabinet::item(n).meanMolecularWeight();
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} catch (...) {
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return handleAllExceptions(DERR, DERR);
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}
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}
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size_t thermo_elementIndex(int n, const char* nm)
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{
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try {
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return ThermoCabinet::item(n).elementIndex(nm);
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} catch (...) {
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return handleAllExceptions(npos, npos);
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}
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}
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size_t thermo_speciesIndex(int n, const char* nm)
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{
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try {
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return ThermoCabinet::item(n).speciesIndex(nm);
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} catch (...) {
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return handleAllExceptions(npos, npos);
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}
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}
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int thermo_getMoleFractions(int n, size_t lenx, double* x)
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{
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try {
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ThermoPhase& p = ThermoCabinet::item(n);
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p.checkSpeciesArraySize(lenx);
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p.getMoleFractions(x);
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return 0;
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} catch (...) {
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return handleAllExceptions(-1, ERR);
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}
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}
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doublereal thermo_moleFraction(int n, size_t k)
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{
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try {
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return ThermoCabinet::item(n).moleFraction(k);
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} catch (...) {
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return handleAllExceptions(DERR, DERR);
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}
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}
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int thermo_getMassFractions(int n, size_t leny, double* y)
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{
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try {
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ThermoPhase& p = ThermoCabinet::item(n);
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p.checkSpeciesArraySize(leny);
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p.getMassFractions(y);
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return 0;
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} catch (...) {
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return handleAllExceptions(-1, ERR);
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}
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}
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doublereal thermo_massFraction(int n, size_t k)
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{
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try {
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return ThermoCabinet::item(n).massFraction(k);
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} catch (...) {
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return handleAllExceptions(DERR, DERR);
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}
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}
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int thermo_setMoleFractions(int n, size_t lenx, double* x, int norm)
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{
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try {
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ThermoPhase& p = ThermoCabinet::item(n);
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p.checkSpeciesArraySize(lenx);
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if (norm) {
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p.setMoleFractions(x);
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} else {
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p.setMoleFractions_NoNorm(x);
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}
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return 0;
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} catch (...) {
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return handleAllExceptions(-1, ERR);
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}
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}
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int thermo_setMoleFractionsByName(int n, const char* x)
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{
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try {
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ThermoPhase& p = ThermoCabinet::item(n);
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p.setMoleFractionsByName(x);
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return 0;
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} catch (...) {
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return handleAllExceptions(-1, ERR);
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}
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}
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int thermo_setMassFractions(int n, size_t leny,
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double* y, int norm)
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{
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try {
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ThermoPhase& p = ThermoCabinet::item(n);
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p.checkSpeciesArraySize(leny);
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if (norm) {
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p.setMassFractions(y);
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} else {
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p.setMassFractions_NoNorm(y);
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}
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return 0;
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} catch (...) {
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return handleAllExceptions(-1, ERR);
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}
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}
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int thermo_setMassFractionsByName(int n, const char* y)
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{
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try {
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ThermoPhase& p = ThermoCabinet::item(n);
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p.setMassFractionsByName(y);
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return 0;
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} catch (...) {
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return handleAllExceptions(-1, ERR);
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}
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}
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int thermo_getAtomicWeights(int n, size_t lenm, double* atw)
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{
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try {
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ThermoPhase& p = ThermoCabinet::item(n);
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p.checkElementArraySize(lenm);
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const vector_fp& wt = p.atomicWeights();
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copy(wt.begin(), wt.end(), atw);
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return 0;
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} catch (...) {
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return handleAllExceptions(-1, ERR);
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}
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}
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int thermo_getMolecularWeights(int n, size_t lenm, double* mw)
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{
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try {
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ThermoPhase& p = ThermoCabinet::item(n);
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p.checkSpeciesArraySize(lenm);
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const vector_fp& wt = p.molecularWeights();
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copy(wt.begin(), wt.end(), mw);
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return 0;
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} catch (...) {
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return handleAllExceptions(-1, ERR);
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}
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}
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int thermo_getName(int n, size_t lennm, char* nm)
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{
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try {
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return static_cast<int>(copyString(ThermoCabinet::item(n).name(), nm, lennm));
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} catch (...) {
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return handleAllExceptions(-1, ERR);
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}
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}
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int thermo_setName(int n, const char* nm)
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{
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try {
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ThermoCabinet::item(n).setName(nm);
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return 0;
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} catch (...) {
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return handleAllExceptions(-1, ERR);
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}
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}
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int thermo_getSpeciesName(int n, size_t k, size_t lennm, char* nm)
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{
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try {
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return static_cast<int>(copyString(ThermoCabinet::item(n).speciesName(k), nm, lennm));
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} catch (...) {
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return handleAllExceptions(-1, ERR);
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}
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}
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int thermo_getElementName(int n, size_t m, size_t lennm, char* nm)
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{
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try {
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return static_cast<int>(copyString(ThermoCabinet::item(n).elementName(m), nm, lennm));
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} catch (...) {
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return handleAllExceptions(-1, ERR);
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}
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}
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doublereal thermo_nAtoms(int n, size_t k, size_t m)
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{
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try {
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return ThermoCabinet::item(n).nAtoms(k,m);
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} catch (...) {
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return handleAllExceptions(ERR, ERR);
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}
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}
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int thermo_addElement(int n, const char* name, doublereal weight)
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{
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try {
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ThermoCabinet::item(n).addElement(name, weight);
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return 0;
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} catch (...) {
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return handleAllExceptions(-1, ERR);
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}
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}
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//-------------- Thermo --------------------//
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int thermo_newFromXML(int mxml)
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{
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try {
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XML_Node& x = XmlCabinet::item(mxml);
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thermo_t* th = newPhase(x);
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return ThermoCabinet::add(th);
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} catch (...) {
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return handleAllExceptions(-1, ERR);
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}
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}
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int thermo_getEosType(int n, size_t leneos, char* eos)
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{
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try {
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return static_cast<int>(copyString(ThermoCabinet::item(n).type(), eos, leneos));
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} catch (...) {
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return handleAllExceptions(-1, ERR);
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}
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}
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double thermo_enthalpy_mole(int n)
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{
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try {
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return ThermoCabinet::item(n).enthalpy_mole();
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} catch (...) {
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return handleAllExceptions(DERR, DERR);
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}
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}
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double thermo_intEnergy_mole(int n)
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{
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try {
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return ThermoCabinet::item(n).intEnergy_mole();
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} catch (...) {
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return handleAllExceptions(DERR, DERR);
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}
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}
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double thermo_entropy_mole(int n)
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{
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try {
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return ThermoCabinet::item(n).entropy_mole();
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} catch (...) {
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return handleAllExceptions(DERR, DERR);
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}
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}
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double thermo_gibbs_mole(int n)
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{
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try {
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return ThermoCabinet::item(n).gibbs_mole();
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} catch (...) {
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return handleAllExceptions(DERR, DERR);
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}
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}
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double thermo_cp_mole(int n)
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{
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try {
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return ThermoCabinet::item(n).cp_mole();
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} catch (...) {
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return handleAllExceptions(DERR, DERR);
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}
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}
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double thermo_cv_mole(int n)
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{
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try {
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return ThermoCabinet::item(n).cv_mole();
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} catch (...) {
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return handleAllExceptions(DERR, DERR);
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}
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}
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double thermo_pressure(int n)
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{
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try {
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return ThermoCabinet::item(n).pressure();
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} catch (...) {
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return handleAllExceptions(DERR, DERR);
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}
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}
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double thermo_enthalpy_mass(int n)
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{
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try {
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return ThermoCabinet::item(n).enthalpy_mass();
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} catch (...) {
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return handleAllExceptions(DERR, DERR);
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}
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}
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double thermo_intEnergy_mass(int n)
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{
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try {
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return ThermoCabinet::item(n).intEnergy_mass();
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} catch (...) {
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return handleAllExceptions(DERR, DERR);
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}
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}
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double thermo_entropy_mass(int n)
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{
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try {
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return ThermoCabinet::item(n).entropy_mass();
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} catch (...) {
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return handleAllExceptions(DERR, DERR);
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}
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}
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double thermo_gibbs_mass(int n)
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{
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try {
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return ThermoCabinet::item(n).gibbs_mass();
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} catch (...) {
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return handleAllExceptions(DERR, DERR);
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}
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}
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double thermo_cp_mass(int n)
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{
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try {
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return ThermoCabinet::item(n).cp_mass();
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} catch (...) {
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return handleAllExceptions(DERR, DERR);
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}
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}
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double thermo_cv_mass(int n)
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{
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try {
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return ThermoCabinet::item(n).cv_mass();
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} catch (...) {
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return handleAllExceptions(DERR, DERR);
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}
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}
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double thermo_electricPotential(int n)
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{
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try {
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return ThermoCabinet::item(n).electricPotential();
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} catch (...) {
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return handleAllExceptions(DERR, DERR);
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}
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}
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int thermo_chemPotentials(int n, size_t lenm, double* murt)
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{
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try {
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ThermoPhase& thrm = ThermoCabinet::item(n);
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thrm.checkSpeciesArraySize(lenm);
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thrm.getChemPotentials(murt);
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return 0;
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} catch (...) {
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return handleAllExceptions(-1, ERR);
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}
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}
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int thermo_setPressure(int n, double p)
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{
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try {
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if (p < 0.0) throw CanteraError("thermo_setPressure",
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"pressure cannot be negative");
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ThermoCabinet::item(n).setPressure(p);
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return 0;
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} catch (...) {
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return handleAllExceptions(-1, ERR);
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}
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}
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int thermo_set_RP(int n, double* vals)
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{
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try{
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ThermoCabinet::item(n).setState_RP(vals[0], vals[1]);
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return 0;
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} catch (...) {
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return handleAllExceptions(-1, ERR);
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}
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}
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int thermo_set_HP(int n, double* vals)
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{
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try {
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if (vals[1] < 0.0) {
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throw CanteraError("thermo_set_HP",
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"pressure cannot be negative");
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}
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ThermoCabinet::item(n).setState_HP(vals[0],vals[1]);
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if (ThermoCabinet::item(n).temperature() < 0.0) {
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throw CanteraError("thermo_set_HP",
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"temperature cannot be negative");
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}
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return 0;
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} catch (...) {
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return handleAllExceptions(-1, ERR);
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}
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}
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int thermo_set_UV(int n, double* vals)
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{
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try {
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if (vals[1] < 0.0) {
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throw CanteraError("thermo_set_UV",
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"specific volume cannot be negative");
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}
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ThermoCabinet::item(n).setState_UV(vals[0],vals[1]);
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if (ThermoCabinet::item(n).temperature() < 0.0) {
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throw CanteraError("thermo_set_UV",
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"temperature cannot be negative");
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}
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return 0;
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} catch (...) {
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return handleAllExceptions(-1, ERR);
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}
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}
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int thermo_set_SV(int n, double* vals)
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{
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try {
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ThermoCabinet::item(n).setState_SV(vals[0],vals[1]);
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return 0;
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} catch (...) {
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return handleAllExceptions(-1, ERR);
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}
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}
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int thermo_set_SP(int n, double* vals)
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{
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try {
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ThermoCabinet::item(n).setState_SP(vals[0],vals[1]);
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return 0;
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} catch (...) {
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return handleAllExceptions(-1, ERR);
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}
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}
|
|
|
|
int thermo_set_ST(int n, double* vals)
|
|
{
|
|
try {
|
|
ThermoCabinet::item(n).setState_ST(vals[0],vals[1]);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int thermo_set_TV(int n, double* vals)
|
|
{
|
|
try {
|
|
ThermoCabinet::item(n).setState_TV(vals[0],vals[1]);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int thermo_set_PV(int n, double* vals)
|
|
{
|
|
try {
|
|
ThermoCabinet::item(n).setState_PV(vals[0],vals[1]);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int thermo_set_UP(int n, double* vals)
|
|
{
|
|
try {
|
|
ThermoCabinet::item(n).setState_UP(vals[0],vals[1]);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int thermo_set_VH(int n, double* vals)
|
|
{
|
|
try {
|
|
ThermoCabinet::item(n).setState_VH(vals[0],vals[1]);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int thermo_set_TH(int n, double* vals)
|
|
{
|
|
try {
|
|
ThermoCabinet::item(n).setState_TH(vals[0],vals[1]);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int thermo_set_SH(int n, double* vals)
|
|
{
|
|
try {
|
|
ThermoCabinet::item(n).setState_SH(vals[0],vals[1]);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int thermo_equilibrate(int n, const char* XY, int solver,
|
|
double rtol, int maxsteps, int maxiter, int loglevel)
|
|
{
|
|
try {
|
|
string ssolver;
|
|
if (solver < 0) {
|
|
ssolver = "auto";
|
|
} else if (solver == 0) {
|
|
ssolver = "element_potential";
|
|
} else if (solver == 1) {
|
|
ssolver = "gibbs";
|
|
} else if (solver == 2) {
|
|
ssolver = "vcs";
|
|
} else {
|
|
throw CanteraError("thermo_equilibrate",
|
|
"Invalid equilibrium solver specified.");
|
|
}
|
|
ThermoCabinet::item(n).equilibrate(XY, ssolver, rtol, maxsteps,
|
|
maxiter, 0, loglevel);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
doublereal thermo_refPressure(int n)
|
|
{
|
|
try {
|
|
return ThermoCabinet::item(n).refPressure();
|
|
} catch (...) {
|
|
return handleAllExceptions(DERR, DERR);
|
|
}
|
|
}
|
|
|
|
doublereal thermo_minTemp(int n, int k)
|
|
{
|
|
try {
|
|
ThermoPhase& ph = ThermoCabinet::item(n);
|
|
if (k != -1) {
|
|
ph.checkSpeciesIndex(k);
|
|
return ph.minTemp(k);
|
|
} else {
|
|
return ph.minTemp();
|
|
}
|
|
} catch (...) {
|
|
return handleAllExceptions(DERR, DERR);
|
|
}
|
|
}
|
|
|
|
doublereal thermo_maxTemp(int n, int k)
|
|
{
|
|
try {
|
|
ThermoPhase& ph = ThermoCabinet::item(n);
|
|
if (k != -1) {
|
|
ph.checkSpeciesIndex(k);
|
|
return ph.maxTemp(k);
|
|
} else {
|
|
return ph.maxTemp();
|
|
}
|
|
} catch (...) {
|
|
return handleAllExceptions(DERR, DERR);
|
|
}
|
|
}
|
|
|
|
|
|
int thermo_getEnthalpies_RT(int n, size_t lenm, double* h_rt)
|
|
{
|
|
try {
|
|
ThermoPhase& thrm = ThermoCabinet::item(n);
|
|
thrm.checkSpeciesArraySize(lenm);
|
|
thrm.getEnthalpy_RT_ref(h_rt);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int thermo_getEntropies_R(int n, size_t lenm, double* s_r)
|
|
{
|
|
try {
|
|
ThermoPhase& thrm = ThermoCabinet::item(n);
|
|
thrm.checkSpeciesArraySize(lenm);
|
|
thrm.getEntropy_R_ref(s_r);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int thermo_getCp_R(int n, size_t lenm, double* cp_r)
|
|
{
|
|
try {
|
|
ThermoPhase& thrm = ThermoCabinet::item(n);
|
|
thrm.checkSpeciesArraySize(lenm);
|
|
thrm.getCp_R_ref(cp_r);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int thermo_setElectricPotential(int n, double v)
|
|
{
|
|
try {
|
|
ThermoCabinet::item(n).setElectricPotential(v);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
doublereal thermo_thermalExpansionCoeff(int n)
|
|
{
|
|
try {
|
|
return ThermoCabinet::item(n).thermalExpansionCoeff();
|
|
} catch (...) {
|
|
return handleAllExceptions(DERR, DERR);
|
|
}
|
|
}
|
|
|
|
doublereal thermo_isothermalCompressibility(int n)
|
|
{
|
|
try {
|
|
return ThermoCabinet::item(n).isothermalCompressibility();
|
|
} catch (...) {
|
|
return handleAllExceptions(DERR, DERR);
|
|
}
|
|
}
|
|
|
|
//-------------- pure fluids ---------------//
|
|
|
|
double thermo_critTemperature(int n)
|
|
{
|
|
try {
|
|
return ThermoCabinet::item(n).critTemperature();
|
|
} catch (...) {
|
|
return handleAllExceptions(DERR, DERR);
|
|
}
|
|
}
|
|
|
|
double thermo_critPressure(int n)
|
|
{
|
|
try {
|
|
return ThermoCabinet::item(n).critPressure();
|
|
} catch (...) {
|
|
return handleAllExceptions(DERR, DERR);
|
|
}
|
|
}
|
|
|
|
double thermo_critDensity(int n)
|
|
{
|
|
try {
|
|
return ThermoCabinet::item(n).critDensity();
|
|
} catch (...) {
|
|
return handleAllExceptions(DERR, DERR);
|
|
}
|
|
}
|
|
|
|
double thermo_vaporFraction(int n)
|
|
{
|
|
try {
|
|
return ThermoCabinet::get<PureFluidPhase>(n).vaporFraction();
|
|
} catch (...) {
|
|
return handleAllExceptions(DERR, DERR);
|
|
}
|
|
}
|
|
|
|
double thermo_satTemperature(int n, double p)
|
|
{
|
|
try {
|
|
return ThermoCabinet::item(n).satTemperature(p);
|
|
} catch (...) {
|
|
return handleAllExceptions(DERR, DERR);
|
|
}
|
|
}
|
|
|
|
double thermo_satPressure(int n, double t)
|
|
{
|
|
try {
|
|
return ThermoCabinet::item(n).satPressure(t);
|
|
} catch (...) {
|
|
return handleAllExceptions(DERR, DERR);
|
|
}
|
|
}
|
|
|
|
int thermo_setState_Psat(int n, double p, double x)
|
|
{
|
|
try {
|
|
ThermoCabinet::get<PureFluidPhase>(n).setState_Psat(p, x);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int thermo_setState_Tsat(int n, double t, double x)
|
|
{
|
|
try {
|
|
ThermoCabinet::get<PureFluidPhase>(n).setState_Tsat(t, x);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
//-------------- Kinetics ------------------//
|
|
|
|
int kin_newFromXML(int mxml, int iphase,
|
|
int neighbor1, int neighbor2, int neighbor3,
|
|
int neighbor4)
|
|
{
|
|
try {
|
|
XML_Node& x = XmlCabinet::item(mxml);
|
|
vector<thermo_t*> phases;
|
|
phases.push_back(&ThermoCabinet::item(iphase));
|
|
if (neighbor1 >= 0) {
|
|
phases.push_back(&ThermoCabinet::item(neighbor1));
|
|
if (neighbor2 >= 0) {
|
|
phases.push_back(&ThermoCabinet::item(neighbor2));
|
|
if (neighbor3 >= 0) {
|
|
phases.push_back(&ThermoCabinet::item(neighbor3));
|
|
if (neighbor4 >= 0) {
|
|
phases.push_back(&ThermoCabinet::item(neighbor4));
|
|
}
|
|
}
|
|
}
|
|
}
|
|
Kinetics* kin = newKineticsMgr(x, phases);
|
|
if (kin) {
|
|
return KineticsCabinet::add(kin);
|
|
} else {
|
|
return 0;
|
|
}
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
//-------------------------------------
|
|
int kin_getType(int n, size_t lennm, char* nm)
|
|
{
|
|
try {
|
|
return static_cast<int>(copyString(KineticsCabinet::item(n).kineticsType(), nm, lennm));
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
size_t kin_start(int n, int p)
|
|
{
|
|
try {
|
|
return KineticsCabinet::item(n).kineticsSpeciesIndex(0,p);
|
|
} catch (...) {
|
|
return handleAllExceptions(npos, npos);
|
|
}
|
|
}
|
|
|
|
size_t kin_speciesIndex(int n, const char* nm, const char* ph)
|
|
{
|
|
try {
|
|
return KineticsCabinet::item(n).kineticsSpeciesIndex(nm, ph);
|
|
} catch (...) {
|
|
return handleAllExceptions(npos, npos);
|
|
}
|
|
}
|
|
|
|
//---------------------------------------
|
|
|
|
size_t kin_nSpecies(int n)
|
|
{
|
|
try {
|
|
return KineticsCabinet::item(n).nTotalSpecies();
|
|
} catch (...) {
|
|
return handleAllExceptions(npos, npos);
|
|
}
|
|
}
|
|
|
|
size_t kin_nReactions(int n)
|
|
{
|
|
try {
|
|
return KineticsCabinet::item(n).nReactions();
|
|
} catch (...) {
|
|
return handleAllExceptions(npos, npos);
|
|
}
|
|
}
|
|
|
|
size_t kin_nPhases(int n)
|
|
{
|
|
try {
|
|
return KineticsCabinet::item(n).nPhases();
|
|
} catch (...) {
|
|
return handleAllExceptions(npos, npos);
|
|
}
|
|
}
|
|
|
|
size_t kin_phaseIndex(int n, const char* ph)
|
|
{
|
|
try {
|
|
return KineticsCabinet::item(n).phaseIndex(ph);
|
|
} catch (...) {
|
|
return handleAllExceptions(npos, npos);
|
|
}
|
|
}
|
|
|
|
size_t kin_reactionPhaseIndex(int n)
|
|
{
|
|
try {
|
|
return KineticsCabinet::item(n).reactionPhaseIndex();
|
|
} catch (...) {
|
|
return handleAllExceptions(npos, npos);
|
|
}
|
|
}
|
|
|
|
double kin_reactantStoichCoeff(int n, int k, int i)
|
|
{
|
|
try {
|
|
Kinetics& kin = KineticsCabinet::item(n);
|
|
kin.checkSpeciesIndex(k);
|
|
kin.checkReactionIndex(i);
|
|
return kin.reactantStoichCoeff(k,i);
|
|
} catch (...) {
|
|
return handleAllExceptions(DERR, DERR);
|
|
}
|
|
}
|
|
|
|
double kin_productStoichCoeff(int n, int k, int i)
|
|
{
|
|
try {
|
|
Kinetics& kin = KineticsCabinet::item(n);
|
|
kin.checkSpeciesIndex(k);
|
|
kin.checkReactionIndex(i);
|
|
return kin.productStoichCoeff(k,i);
|
|
} catch (...) {
|
|
return handleAllExceptions(DERR, DERR);
|
|
}
|
|
}
|
|
|
|
int kin_reactionType(int n, int i)
|
|
{
|
|
try {
|
|
Kinetics& kin = KineticsCabinet::item(n);
|
|
kin.checkReactionIndex(i);
|
|
return kin.reactionType(i);
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int kin_getFwdRatesOfProgress(int n, size_t len, double* fwdROP)
|
|
{
|
|
try {
|
|
Kinetics& k = KineticsCabinet::item(n);
|
|
k.checkReactionArraySize(len);
|
|
k.getFwdRatesOfProgress(fwdROP);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int kin_getRevRatesOfProgress(int n, size_t len, double* revROP)
|
|
{
|
|
try {
|
|
Kinetics& k = KineticsCabinet::item(n);
|
|
k.checkReactionArraySize(len);
|
|
k.getRevRatesOfProgress(revROP);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int kin_isReversible(int n, int i)
|
|
{
|
|
try {
|
|
Kinetics& kin = KineticsCabinet::item(n);
|
|
kin.checkReactionIndex(i);
|
|
return (int) kin.isReversible(i);
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int kin_getNetRatesOfProgress(int n, size_t len, double* netROP)
|
|
{
|
|
try {
|
|
Kinetics& k = KineticsCabinet::item(n);
|
|
k.checkReactionArraySize(len);
|
|
k.getNetRatesOfProgress(netROP);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int kin_getFwdRateConstants(int n, size_t len, double* kfwd)
|
|
{
|
|
try {
|
|
Kinetics& k = KineticsCabinet::item(n);
|
|
k.checkReactionArraySize(len);
|
|
k.getFwdRateConstants(kfwd);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int kin_getRevRateConstants(int n, int doIrreversible, size_t len, double* krev)
|
|
{
|
|
try {
|
|
Kinetics& k = KineticsCabinet::item(n);
|
|
k.checkReactionArraySize(len);
|
|
k.getRevRateConstants(krev, doIrreversible != 0);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int kin_getDelta(int n, int job, size_t len, double* delta)
|
|
{
|
|
try {
|
|
Kinetics& k = KineticsCabinet::item(n);
|
|
k.checkReactionArraySize(len);
|
|
switch (job) {
|
|
case 0:
|
|
k.getDeltaEnthalpy(delta);
|
|
break;
|
|
case 1:
|
|
k.getDeltaGibbs(delta);
|
|
break;
|
|
case 2:
|
|
k.getDeltaEntropy(delta);
|
|
break;
|
|
case 3:
|
|
k.getDeltaSSEnthalpy(delta);
|
|
break;
|
|
case 4:
|
|
k.getDeltaSSGibbs(delta);
|
|
break;
|
|
case 5:
|
|
k.getDeltaSSEntropy(delta);
|
|
break;
|
|
default:
|
|
return ERR;
|
|
}
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int kin_getCreationRates(int n, size_t len, double* cdot)
|
|
{
|
|
try {
|
|
Kinetics& k = KineticsCabinet::item(n);
|
|
k.checkSpeciesArraySize(len);
|
|
k.getCreationRates(cdot);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int kin_getDestructionRates(int n, size_t len, double* ddot)
|
|
{
|
|
try {
|
|
Kinetics& k = KineticsCabinet::item(n);
|
|
k.checkSpeciesArraySize(len);
|
|
k.getDestructionRates(ddot);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int kin_getNetProductionRates(int n, size_t len, double* wdot)
|
|
{
|
|
try {
|
|
Kinetics& k = KineticsCabinet::item(n);
|
|
k.checkSpeciesArraySize(len);
|
|
k.getNetProductionRates(wdot);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int kin_getSourceTerms(int n, size_t len, double* ydot)
|
|
{
|
|
try {
|
|
// @todo This function only works for single phase kinetics
|
|
Kinetics& k = KineticsCabinet::item(n);
|
|
ThermoPhase& p = k.thermo();
|
|
size_t nsp = p.nSpecies();
|
|
k.checkSpeciesArraySize(len);
|
|
k.checkSpeciesArraySize(nsp);
|
|
k.getNetProductionRates(ydot);
|
|
multiply_each(ydot, ydot + nsp, p.molecularWeights().begin());
|
|
scale(ydot, ydot + nsp, ydot, 1.0/p.density());
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
double kin_multiplier(int n, int i)
|
|
{
|
|
try {
|
|
Kinetics& kin = KineticsCabinet::item(n);
|
|
kin.checkReactionIndex(i);
|
|
return kin.multiplier(i);
|
|
} catch (...) {
|
|
return handleAllExceptions(DERR, DERR);
|
|
}
|
|
}
|
|
|
|
size_t kin_phase(int n, size_t i)
|
|
{
|
|
try {
|
|
Kinetics& kin = KineticsCabinet::item(n);
|
|
kin.checkPhaseIndex(i);
|
|
return ThermoCabinet::index(kin.thermo(i));
|
|
} catch (...) {
|
|
return handleAllExceptions(npos, npos);
|
|
}
|
|
}
|
|
|
|
int kin_getEquilibriumConstants(int n, size_t len, double* kc)
|
|
{
|
|
try {
|
|
Kinetics& k = KineticsCabinet::item(n);
|
|
k.checkReactionArraySize(len);
|
|
k.getEquilibriumConstants(kc);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int kin_getReactionString(int n, int i, int len, char* buf)
|
|
{
|
|
try {
|
|
Kinetics& k = KineticsCabinet::item(n);
|
|
k.checkReactionIndex(i);
|
|
return static_cast<int>(copyString(k.reactionString(i), buf, len));
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int kin_setMultiplier(int n, int i, double v)
|
|
{
|
|
try {
|
|
if (v >= 0.0) {
|
|
Kinetics& kin = KineticsCabinet::item(n);
|
|
kin.checkReactionIndex(i);
|
|
kin.setMultiplier(i,v);
|
|
return 0;
|
|
} else {
|
|
return ERR;
|
|
}
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int kin_advanceCoverages(int n, double tstep)
|
|
{
|
|
try {
|
|
KineticsCabinet::get<InterfaceKinetics>(n).advanceCoverages(tstep);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
//------------------- Transport ---------------------------
|
|
|
|
int trans_new(const char* model, int ith, int loglevel)
|
|
{
|
|
try {
|
|
Transport* tr = newTransportMgr(model, &ThermoCabinet::item(ith),
|
|
loglevel);
|
|
return TransportCabinet::add(tr);
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
double trans_viscosity(int n)
|
|
{
|
|
try {
|
|
return TransportCabinet::item(n).viscosity();
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
double trans_electricalConductivity(int n)
|
|
{
|
|
try {
|
|
return TransportCabinet::item(n).electricalConductivity();
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
double trans_thermalConductivity(int n)
|
|
{
|
|
try {
|
|
return TransportCabinet::item(n).thermalConductivity();
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int trans_getThermalDiffCoeffs(int n, int ldt, double* dt)
|
|
{
|
|
try {
|
|
Transport& tr = TransportCabinet::item(n);
|
|
tr.checkSpeciesArraySize(ldt);
|
|
tr.getThermalDiffCoeffs(dt);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int trans_getMixDiffCoeffs(int n, int ld, double* d)
|
|
{
|
|
try {
|
|
Transport& tr = TransportCabinet::item(n);
|
|
tr.checkSpeciesArraySize(ld);
|
|
tr.getMixDiffCoeffs(d);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int trans_getBinDiffCoeffs(int n, int ld, double* d)
|
|
{
|
|
try {
|
|
// @todo length of d should be passed for bounds checking
|
|
Transport& tr = TransportCabinet::item(n);
|
|
tr.checkSpeciesArraySize(ld);
|
|
tr.getBinaryDiffCoeffs(ld,d);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int trans_getMultiDiffCoeffs(int n, int ld, double* d)
|
|
{
|
|
try {
|
|
// @todo length of d should be passed for bounds checking
|
|
Transport& tr = TransportCabinet::item(n);
|
|
tr.checkSpeciesArraySize(ld);
|
|
tr.getMultiDiffCoeffs(ld,d);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int trans_setParameters(int n, int type, int k, double* d)
|
|
{
|
|
try {
|
|
TransportCabinet::item(n).setParameters(type, k, d);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int trans_getMolarFluxes(int n, const double* state1,
|
|
const double* state2, double delta, double* fluxes)
|
|
{
|
|
try {
|
|
TransportCabinet::item(n).getMolarFluxes(state1, state2, delta, fluxes);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int trans_getMassFluxes(int n, const double* state1,
|
|
const double* state2, double delta, double* fluxes)
|
|
{
|
|
try {
|
|
TransportCabinet::item(n).getMassFluxes(state1, state2, delta, fluxes);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
//-------------------- Functions ---------------------------
|
|
|
|
int thermo_report(int nth, int ibuf, char* buf, int show_thermo)
|
|
{
|
|
try {
|
|
bool stherm = (show_thermo != 0);
|
|
string s = ThermoCabinet::item(nth).report(stherm);
|
|
if (int(s.size()) > ibuf - 1) {
|
|
return -(static_cast<int>(s.size()) + 1);
|
|
}
|
|
copyString(s, buf, ibuf);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int thermo_print(int nth, int show_thermo, double threshold)
|
|
{
|
|
try {
|
|
bool stherm = (show_thermo != 0);
|
|
writelog(ThermoCabinet::item(nth).report(stherm, threshold)+"\n");
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int ct_getCanteraError(int buflen, char* buf)
|
|
{
|
|
try {
|
|
string e = Application::Instance()->lastErrorMessage();
|
|
copyString(e, buf, buflen);
|
|
return int(e.size());
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int ct_addCanteraDirectory(size_t buflen, const char* buf)
|
|
{
|
|
try {
|
|
addDirectory(buf);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int ct_getDataDirectories(int buflen, char* buf, const char* sep)
|
|
{
|
|
try {
|
|
return static_cast<int>(copyString(getDataDirectories(sep), buf, buflen));
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int ct_getCanteraVersion(int buflen, char* buf)
|
|
{
|
|
try {
|
|
return static_cast<int>(copyString(CANTERA_VERSION, buf, buflen));
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int ct_getGitCommit(int buflen, char* buf)
|
|
{
|
|
try {
|
|
return static_cast<int>(copyString(gitCommit(), buf, buflen));
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int ct_suppress_thermo_warnings(int suppress)
|
|
{
|
|
try {
|
|
suppress_thermo_warnings(suppress != 0);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int ct_setLogWriter(void* logger)
|
|
{
|
|
try {
|
|
Logger* logwriter = (Logger*)logger;
|
|
setLogger(logwriter);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int ct_clearStorage()
|
|
{
|
|
try {
|
|
ThermoCabinet::clear();
|
|
KineticsCabinet::clear();
|
|
TransportCabinet::clear();
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int thermo_del(int n)
|
|
{
|
|
try {
|
|
ThermoCabinet::del(n);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int kin_del(int n)
|
|
{
|
|
try {
|
|
KineticsCabinet::del(n);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int trans_del(int n)
|
|
{
|
|
try {
|
|
TransportCabinet::del(n);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
|
|
int ct_ck2cti(const char* in_file, const char* db_file, const char* tr_file,
|
|
const char* id_tag, int debug, int validate)
|
|
{
|
|
try {
|
|
ck2cti(in_file, db_file, tr_file, id_tag);
|
|
return 0;
|
|
} catch (...) {
|
|
return handleAllExceptions(-1, ERR);
|
|
}
|
|
}
|
|
}
|