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Fixed code formatting

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This commit is contained in:
Ray Speth 2012-07-18 18:32:29 +00:00
parent e77990ab24
commit 3ce3da1fa2
53 changed files with 1417 additions and 1414 deletions
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6
include/cantera/base/ct_thread.h
View file

@ -14,7 +14,8 @@
#endif
namespace Cantera {
namespace Cantera
{
#ifdef THREAD_SAFE_CANTERA
@ -42,7 +43,8 @@ typedef boost::mutex::scoped_lock ScopedLock;
#else
typedef int mutex_t;
class ScopedLock {
class ScopedLock
{
public:
explicit ScopedLock(const int m) : m_(m) {}
private:

12
include/cantera/base/ctexceptions.h
View file

@ -94,7 +94,9 @@ public:
virtual std::string getMessage() const;
//! Method overridden by derived classes to indicate their type
virtual std::string getClass() const { return "CanteraError"; }
virtual std::string getClass() const {
return "CanteraError";
}
protected:
//! Protected default constructor discourages throwing errors containing no information.
@ -137,7 +139,9 @@ public:
CanteraError(procedure), sz_(sz), reqd_(reqd) {}
virtual std::string getMessage() const;
virtual std::string getClass() const { return "ArraySizeError"; }
virtual std::string getClass() const {
return "ArraySizeError";
}
private:
size_t sz_, reqd_;
@ -166,7 +170,9 @@ public:
virtual ~IndexError() throw() {};
virtual std::string getMessage() const;
virtual std::string getClass() const { return "IndexError"; }
virtual std::string getClass() const {
return "IndexError";
}
private:
std::string arrayName_;

3
include/cantera/kinetics/importKinetics.h
View file

@ -28,8 +28,7 @@ class SpeciesThermoFactory;
class XML_Node;
//! Rules for parsing and installing reactions
struct ReactionRules
{
struct ReactionRules {
ReactionRules();
bool skipUndeclaredSpecies;
bool skipUndeclaredThirdBodies;

32
include/cantera/thermo/GeneralSpeciesThermo.h
View file

@ -20,20 +20,20 @@
namespace Cantera
{
//! A species thermodynamic property manager for a phase.
/*!
* This is a general manager that can handle a wide variety
* of species thermodynamic polynomials for individual species.
* It is slow, however, because it recomputes the functions of
* temperature needed for each species. What it does is to create
* a vector of SpeciesThermoInterpType objects.
*
* @ingroup mgrsrefcalc
*/
class GeneralSpeciesThermo : public SpeciesThermo
{
//! A species thermodynamic property manager for a phase.
/*!
* This is a general manager that can handle a wide variety
* of species thermodynamic polynomials for individual species.
* It is slow, however, because it recomputes the functions of
* temperature needed for each species. What it does is to create
* a vector of SpeciesThermoInterpType objects.
*
* @ingroup mgrsrefcalc
*/
class GeneralSpeciesThermo : public SpeciesThermo
{
public:
public:
//! Constructor
GeneralSpeciesThermo();
@ -214,7 +214,7 @@ namespace Cantera
#endif
private:
private:
//! Provide the SpeciesthermoInterpType object
/*!
* provide access to the SpeciesThermoInterpType object.
@ -226,7 +226,7 @@ namespace Cantera
*/
SpeciesThermoInterpType* provideSTIT(size_t k);
protected:
protected:
/**
* This is the main unknown in the object. It is
@ -261,7 +261,7 @@ namespace Cantera
friend class VPSSMgr;
};
};
}

108
include/cantera/thermo/IdealGasPhase.h
View file

@ -424,64 +424,64 @@ public:
* property manager.
* @see SpeciesThermo
*/
virtual doublereal cp_mole() const;
virtual doublereal cp_mole() const;
/**
* Molar heat capacity at constant volume. Units: J/kmol/K.
* For an ideal gas mixture,
* \f[ \hat c_v = \hat c_p - \hat R. \f]
*/
virtual doublereal cv_mole() const;
/**
* Molar heat capacity at constant volume. Units: J/kmol/K.
* For an ideal gas mixture,
* \f[ \hat c_v = \hat c_p - \hat R. \f]
*/
virtual doublereal cv_mole() const;
/**
* @returns species translational/rotational specific heat at
* constant volume. Inferred from the species gas
* constant and number of translational/rotational
* degrees of freedom. The translational/rotational
* modes are assumed to be fully populated, and are
* given by
* \f[
* C^{tr}_{v,s} \equiv \frac{\partial e^{tr}_s}{\partial T} = \frac{5}{2} R_s
* \f]
* for diatomic molecules and
* \f[
* C^{tr}_{v,s} \equiv \frac{\partial e^{tr}_s}{\partial T} = \frac{3}{2} R_s
* \f]
* for atoms.
*/
virtual doublereal cv_tr(doublereal ) const;
/**
* @returns species translational specific heat at constant volume.
* Since the translational modes are assumed to be fully populated
* this is simply
* \f[
* C^{trans}_{v,s} \equiv \frac{\partial e^{trans}_s}{\partial T} = \frac{3}{2} R_s
* \f]
*/
virtual doublereal cv_trans() const;
/**
* @returns species translational/rotational specific heat at
* constant volume. Inferred from the species gas
* constant and number of translational/rotational
* degrees of freedom. The translational/rotational
* modes are assumed to be fully populated, and are
* given by
* \f[
* C^{tr}_{v,s} \equiv \frac{\partial e^{tr}_s}{\partial T} = \frac{5}{2} R_s
* \f]
* for diatomic molecules and
* \f[
* C^{tr}_{v,s} \equiv \frac{\partial e^{tr}_s}{\partial T} = \frac{3}{2} R_s
* \f]
* for atoms.
*/
virtual doublereal cv_tr(doublereal) const;
/**
* @returns species rotational specific heat at constant volume.
* By convention, we lump the translational/rotational components
* \f[
* C^{tr}_{v,s} \equiv C^{trans}_{v,s} + C^{rot}_{v,s}
* \f]
* so then
* \f[
* C^{rot}_{v,s} \equiv C^{tr}_{v,s} - C^{trans}_{v,s}
* \f]
*/
virtual doublereal cv_rot(double atomicity) const;
/**
* @returns species translational specific heat at constant volume.
* Since the translational modes are assumed to be fully populated
* this is simply
* \f[
* C^{trans}_{v,s} \equiv \frac{\partial e^{trans}_s}{\partial T} = \frac{3}{2} R_s
* \f]
*/
virtual doublereal cv_trans() const;
/**
* @returns species vibrational specific heat at
* constant volume. This is defined as
* \f[
* C^{vib}_{v,s} \equiv \frac{\partial e^{vib}_s}{\partial T_V} = \frac{R_s \theta_{vs}^2 \exp\left(\theta_{vs}/T_V\right)}{\left[\left(\exp\left(\theta_{vs}/T_V\right)-1\right)T_V\right]^2}
* \f]
*/
virtual doublereal cv_vib(int k, doublereal T) const;
/**
* @returns species rotational specific heat at constant volume.
* By convention, we lump the translational/rotational components
* \f[
* C^{tr}_{v,s} \equiv C^{trans}_{v,s} + C^{rot}_{v,s}
* \f]
* so then
* \f[
* C^{rot}_{v,s} \equiv C^{tr}_{v,s} - C^{trans}_{v,s}
* \f]
*/
virtual doublereal cv_rot(double atomicity) const;
/**
* @returns species vibrational specific heat at
* constant volume. This is defined as
* \f[
* C^{vib}_{v,s} \equiv \frac{\partial e^{vib}_s}{\partial T_V} = \frac{R_s \theta_{vs}^2 \exp\left(\theta_{vs}/T_V\right)}{\left[\left(\exp\left(\theta_{vs}/T_V\right)-1\right)T_V\right]^2}
* \f]
*/
virtual doublereal cv_vib(int k, doublereal T) const;
//@}

10
include/cantera/thermo/NasaPoly1.h
View file

@ -254,11 +254,11 @@ public:
}
}
//! Modify parameters for the standard state
/*!
* @param coeffs Vector of coefficients used to set the
* parameters for the standard state.
*/
//! Modify parameters for the standard state
/*!
* @param coeffs Vector of coefficients used to set the
* parameters for the standard state.
*/
virtual void modifyParameters(doublereal* coeffs) {
m_coeff[0] = coeffs[5];
m_coeff[1] = coeffs[6];

4
include/cantera/thermo/Phase.h
View file

@ -106,8 +106,8 @@ public:
//! @param right Reference to the class to be used in the copy
Phase(const Phase& right);
//! Assignment operator
//! @param right Reference to the class to be used in the copy
//! Assignment operator
//! @param right Reference to the class to be used in the copy
Phase& operator=(const Phase& right);
//! Returns a reference to the XML_Node stored for the phase.

15
include/cantera/thermo/SpeciesThermoMgr.h
View file

@ -74,8 +74,7 @@ public:
/*!
* @param right Object to be copied
*/
SpeciesThermoDuo(const SpeciesThermoDuo& right)
{
SpeciesThermoDuo(const SpeciesThermoDuo& right) {
*this = operator=(right);
}
@ -128,8 +127,7 @@ public:
* @param stit_ptr Pointer to the SpeciesThermoInterpType object
* This will set up the thermo for one species
*/
virtual void install_STIT(SpeciesThermoInterpType* stit_ptr)
{
virtual void install_STIT(SpeciesThermoInterpType* stit_ptr) {
throw CanteraError("install_STIT", "not implemented");
}
@ -161,8 +159,7 @@ public:
*
* @param k Species index
*/
virtual doublereal minTemp(size_t k = npos) const
{
virtual doublereal minTemp(size_t k = npos) const {
return std::max(m_thermo1.minTemp(),m_thermo2.minTemp());
}
@ -176,8 +173,7 @@ public:
*
* @param k index for parameterization k
*/
virtual doublereal maxTemp(size_t k = npos) const
{
virtual doublereal maxTemp(size_t k = npos) const {
return std::min(m_thermo1.maxTemp(), m_thermo2.maxTemp());
}
@ -194,8 +190,7 @@ public:
*
* @param k index for parameterization k
*/
virtual doublereal refPressure(size_t k = npos) const
{
virtual doublereal refPressure(size_t k = npos) const {
return m_p0;
}

98
include/cantera/thermo/StatMech.h
View file

@ -1,10 +1,10 @@
/**
* @file StatMech.h
* Header for a single-species standard state object derived
* from
* from
*/
/*
* Copywrite (2006) Sandia Corporation. Under the terms of
* Copyright(2006) Sandia Corporation. Under the terms of
* Contract DE-AC04-94AL85000 with Sandia Corporation, the
* U.S. Government retains certain rights in this software.
*/
@ -12,28 +12,23 @@
#ifndef CT_STATMECH_H
#define CT_STATMECH_H
/*
* $Revision: 279 $
* $Date: 2009-12-05 13:08:43 -0600 (Sat, 05 Dec 2009) $
*/
#include "cantera/base/global.h"
#include "SpeciesThermoInterpType.h"
#include "SpeciesThermoMgr.h"
#include <string>
#include <map>
namespace Cantera {
//!
/*!
* @ingroup spthermo
*/
class StatMech : public SpeciesThermoInterpType {
namespace Cantera
{
public:
//!
/*!
* @ingroup spthermo
*/
class StatMech : public SpeciesThermoInterpType
{
public:
//! Empty constructor
StatMech();
@ -49,7 +44,7 @@ namespace Cantera {
* parameters for the standard state.
*/
StatMech(int n, doublereal tlow, doublereal thigh, doublereal pref,
const doublereal* coeffs, std::string my_name);
const doublereal* coeffs, std::string my_name);
//! copy constructor
/*!
@ -67,7 +62,7 @@ namespace Cantera {
virtual ~StatMech();
//! duplicator
virtual SpeciesThermoInterpType *
virtual SpeciesThermoInterpType*
duplMyselfAsSpeciesThermoInterpType() const;
//! Returns the minimum temperature that the thermo
@ -89,7 +84,7 @@ namespace Cantera {
//! Build a series of maps for the properties needed for species
int buildmap();
//! Update the properties for this species, given a temperature polynomial
/*!
* This method is called with a pointer to an array containing the functions of
@ -114,10 +109,10 @@ namespace Cantera {
* @param s_R Vector of Dimensionless entropies.
* (length m_kk).
*/
virtual void updateProperties(const doublereal* tt,
doublereal* cp_R, doublereal* h_RT, doublereal* s_R) const;
virtual void updateProperties(const doublereal* tt,
doublereal* cp_R, doublereal* h_RT, doublereal* s_R) const;
//! Compute the reference-state property of one species
/*!
* Given temperature T in K, this method updates the values of
@ -143,12 +138,12 @@ namespace Cantera {
* @param s_R Vector of Dimensionless entropies.
* (length m_kk).
*/
virtual void updatePropertiesTemp(const doublereal temp,
doublereal* cp_R, doublereal* h_RT,
doublereal* s_R) const;
virtual void updatePropertiesTemp(const doublereal temp,
doublereal* cp_R, doublereal* h_RT,
doublereal* s_R) const;
//!This utility function reports back the type of
//! parameterization and all of the parameters for the
//!This utility function reports back the type of
//! parameterization and all of the parameters for the
//! species, index.
/*!
* All parameters are output variables
@ -167,10 +162,10 @@ namespace Cantera {
* coeffs[2] is max temperature
* coeffs[3+i] from i =0,9 are the coefficients themselves
*/
virtual void reportParameters(size_t& n, int &type,
doublereal &tlow, doublereal &thigh,
doublereal &pref,
doublereal* const coeffs) const;
virtual void reportParameters(size_t& n, int& type,
doublereal& tlow, doublereal& thigh,
doublereal& pref,
doublereal* const coeffs) const;
//! Modify parameters for the standard state
/*!
@ -179,16 +174,16 @@ namespace Cantera {
*/
virtual void modifyParameters(doublereal* coeffs);
protected:
protected:
//! lowest valid temperature
doublereal m_lowT;
doublereal m_lowT;
//! highest valid temperature
doublereal m_highT;
doublereal m_highT;
//! standard-state pressure
doublereal m_Pref;
doublereal m_Pref;
//! species index
int m_index;
//! array of polynomial coefficients
int m_index;
//! array of polynomial coefficients
vector_fp m_coeff;
std::string sp_name;
@ -196,24 +191,23 @@ namespace Cantera {
//*generic species struct that contains everything we need here
// achtung: add doxygen markup here
// achtung: convert doubles to realdoubles
struct species
{
//Nominal T-R Degrees of freedom (cv = cfs*k*T)
doublereal cfs;
// Mol. Wt. Molecular weight (kg/kmol)
doublereal mol_weight;
// number of vibrational temperatures necessary
int nvib;
// Theta_v Characteristic vibrational temperature(s) (K)
doublereal theta[5];
struct species {
//Nominal T-R Degrees of freedom (cv = cfs*k*T)
doublereal cfs;
// Mol. Wt. Molecular weight (kg/kmol)
doublereal mol_weight;
// number of vibrational temperatures necessary
int nvib;
// Theta_v Characteristic vibrational temperature(s) (K)
doublereal theta[5];
};
std::map<std::string,species*> name_map;
};
};
}
#endif

20
include/cantera/thermo/ThermoPhase.h
View file

@ -298,16 +298,16 @@ public:
return err("cv_mole");
}
/**
* @returns species vibrational specific heat at
* constant volume.
*
*/
/// Molar heat capacity at constant volume. Units: J/kmol/K.
virtual doublereal cv_vib(int, double) const {
return err("cv_vib");
}
/**
* @returns species vibrational specific heat at
* constant volume.
*
*/
/// Molar heat capacity at constant volume. Units: J/kmol/K.
virtual doublereal cv_vib(int, double) const {
return err("cv_vib");
}
/**
* @}
* @name Mechanical Properties

3
include/cantera/transport/GasTransport.h
View file

@ -7,7 +7,8 @@
#include "TransportBase.h"
namespace Cantera {
namespace Cantera
{
//! Class GasTransport implements some functions and properties that are
//! shared by the MixTransport and MultiTransport classes.

99
include/cantera/transport/PecosTransport.h
View file

@ -3,24 +3,12 @@
* Header file defining class PecosTransport
*/
/* $Author$
* $Revision$
* $Date$
*/
// Copyright 2001 California Institute of Technology
#ifndef CT_PECOSTRAN_H
#define CT_PECOSTRAN_H
// turn off warnings under Windows
#ifdef WIN32
#pragma warning(disable:4786)
#pragma warning(disable:4503)
#endif
// STL includes
#include <vector>
#include <string>
@ -42,24 +30,28 @@ using namespace std;
#include "TransportBase.h"
#include "cantera/numerics/DenseMatrix.h"
namespace Cantera {
namespace Cantera
{
class GasTransportParams;
class GasTransportParams;
/**
*
* Class PecosTransport implements mixture-averaged transport
* properties for ideal gas mixtures.
*
*/
class PecosTransport : public Transport {
/**
*
* Class PecosTransport implements mixture-averaged transport
* properties for ideal gas mixtures.
*
*/
class PecosTransport : public Transport
{
public:
public:
virtual ~PecosTransport() {}
virtual int model() const { return cPecosTransport; }
virtual int model() const {
return cPecosTransport;
}
//! Viscosity of the mixture
/*!
@ -67,8 +59,11 @@ namespace Cantera {
*/
virtual doublereal viscosity();
virtual void getSpeciesViscosities(doublereal* visc)
{ update_T(); updateViscosity_T(); copy(m_visc.begin(), m_visc.end(), visc); }
virtual void getSpeciesViscosities(doublereal* visc) {
update_T();
updateViscosity_T();
copy(m_visc.begin(), m_visc.end(), visc);
}
//! Return the thermal diffusion coefficients
/*!
@ -80,9 +75,9 @@ namespace Cantera {
*
* This is computed using the lumped model,
* \f[
* k = k^{tr} + k^{ve}
* k = k^{tr} + k^{ve}
* \f]
* where,
* where,
* \f[
* k^{tr}= 5/2 \mu_s C_{v,s}^{trans} + \mu_s C_{v,s}^{rot}
* \f]
@ -90,14 +85,14 @@ namespace Cantera {
* \f[
* k^{ve}= \mu_s C_{v,s}^{vib} + \mu_s C_{v,s}^{elec}
* \f]
*
*
*/
virtual doublereal thermalConductivity();
virtual void getBinaryDiffCoeffs(const int ld, doublereal* const d);
//! Mixture-averaged diffusion coefficients [m^2/s].
//! Mixture-averaged diffusion coefficients [m^2/s].
/*!
* For the single species case or the pure fluid case
* the routine returns the self-diffusion coefficient.
@ -133,31 +128,31 @@ namespace Cantera {
virtual void update_T();
virtual void update_C();
//! Get the species diffusive mass fluxes wrt to
//! the mass averaged velocity,
//! Get the species diffusive mass fluxes wrt to
//! the mass averaged velocity,
//! given the gradients in mole fraction and temperature
/*!
* Units for the returned fluxes are kg m-2 s-1.
*
*
* @param ndim Number of dimensions in the flux expressions
* @param grad_T Gradient of the temperature
* (length = ndim)
* @param ldx Leading dimension of the grad_X array
* @param ldx Leading dimension of the grad_X array
* (usually equal to m_nsp but not always)
* @param grad_X Gradients of the mole fraction
* Flat vector with the m_nsp in the inner loop.
* length = ldx * ndim
* @param ldf Leading dimension of the fluxes array
* @param ldf Leading dimension of the fluxes array
* (usually equal to m_nsp but not always)
* @param fluxes Output of the diffusive mass fluxes
* Flat vector with the m_nsp in the inner loop.
* length = ldx * ndim
*/
virtual void getSpeciesFluxes(int ndim,
const doublereal* grad_T,
int ldx,
const doublereal* grad_X,
int ldf, doublereal* fluxes);
virtual void getSpeciesFluxes(int ndim,
const doublereal* grad_T,
int ldx,
const doublereal* grad_X,
int ldf, doublereal* fluxes);
//! Initialize the transport object
/*!
@ -167,20 +162,20 @@ namespace Cantera {
*
* @param tr Transport parameters for all of the species
* in the phase.
*
*
*/
virtual bool initGas( GasTransportParams& tr );
virtual bool initGas(GasTransportParams& tr);
/**
/**
*
* Reads the transport table specified (currently defaults to internal file)
*
* Reads the user-specified transport table, appending new species
* data and/or replacing default species data.
*
* Reads the user-specified transport table, appending new species
* data and/or replacing default species data.
*
*/
void read_blottner_transport_table ();
void read_blottner_transport_table();
friend class TransportFactory;
@ -193,17 +188,17 @@ namespace Cantera {
*/
struct GasTransportData getGasTransportData(int);
protected:
protected:
/// default constructor
PecosTransport();
private:
private:
//! Calculate the pressure from the ideal gas law
doublereal pressure_ig() const {
return (m_thermo->molarDensity() * GasConstant *
m_thermo->temperature());
return (m_thermo->molarDensity() * GasConstant *
m_thermo->temperature());
}
// mixture attributes
@ -290,6 +285,6 @@ namespace Cantera {
vector_fp cp_R;
vector_fp cv_int;
};
};
}
#endif

28
src/base/application.cpp
View file

@ -21,7 +21,8 @@ using std::endl;
#pragma comment(lib, "advapi32")
#endif
namespace Cantera {
namespace Cantera
{
// If running multiple threads in a cpp application, the Application class
// is the only internal object that is single instance with static data.
@ -82,7 +83,8 @@ Application::Messages::Messages(const Messages& r) :
logwriter = new Logger(*(r.logwriter));
}
Application::Messages& Application::Messages::operator=(const Messages& r) {
Application::Messages& Application::Messages::operator=(const Messages& r)
{
if (this == &r) {
return *this;
}
@ -99,7 +101,8 @@ Application::Messages& Application::Messages::operator=(const Messages& r) {
return *this;
}
Application::Messages::~Messages() {
Application::Messages::~Messages()
{
delete logwriter;
#ifdef WITH_HTML_LOGS
if (xmllog) {
@ -329,7 +332,8 @@ Application::Application() :
stop_on_error(false),
options(),
xmlfiles(),
pMessenger() {
pMessenger()
{
#if !defined( THREAD_SAFE_CANTERA )
pMessenger = std::auto_ptr<Messages>(new Messages());
#endif
@ -349,7 +353,8 @@ Application::Application() :
#endif
}
Application* Application::Instance() {
Application* Application::Instance()
{
ScopedLock appLock(app_mutex);
if (Application::s_app == 0) {
Application::s_app = new Application();
@ -367,7 +372,8 @@ Application::~Application()
}
}
void Application::ApplicationDestroy() {
void Application::ApplicationDestroy()
{
ScopedLock appLock(app_mutex);
if (Application::s_app != 0) {
delete Application::s_app;
@ -435,11 +441,11 @@ XML_Node* Application::get_XML_File(std::string file, int debug)
* the processed xml tree.
*/
if (xmlfiles.find(ff) != xmlfiles.end()) {
if (debug > 0) {
writelog("get_XML_File(): File, " + ff +
", was previously read." +
" Retrieving the stored xml tree.\n");
}
if (debug > 0) {
writelog("get_XML_File(): File, " + ff +
", was previously read." +
" Retrieving the stored xml tree.\n");
}
return xmlfiles[ff];
}
/*

3
src/base/application.h
View file

@ -10,7 +10,8 @@
#include <string>
#include <vector>
namespace Cantera {
namespace Cantera
{
class XML_Node;

14
src/base/ct2ctml.cpp
View file

@ -83,13 +83,13 @@ void ct2ctml(const char* file, const int debug)
python.start(pypath(), "-i");
stringstream output_stream;
python.in() <<
"if True:\n" << // Use this so that the rest is a single block
" import sys\n" <<
" sys.stderr = sys.stdout\n" <<
" import ctml_writer\n" <<
" ctml_writer.convert(r'" << file << "')\n" <<
" sys.exit(0)\n\n"
"sys.exit(7)\n";
"if True:\n" << // Use this so that the rest is a single block
" import sys\n" <<
" sys.stderr = sys.stdout\n" <<
" import ctml_writer\n" <<
" ctml_writer.convert(r'" << file << "')\n" <<
" sys.exit(0)\n\n"
"sys.exit(7)\n";
python.close_in();
std::string line;
while (python.out().good()) {

19
src/base/ctexceptions.cpp
View file

@ -7,7 +7,8 @@
#include <sstream>
#include <typeinfo>
namespace Cantera {
namespace Cantera
{
// *** Exceptions ***
@ -38,7 +39,8 @@ void CanteraError::save()
}
}
const char* CanteraError::what() const throw() {
const char* CanteraError::what() const throw()
{
try {
formattedMessage_ = "\n";
formattedMessage_ += stars;
@ -51,22 +53,25 @@ const char* CanteraError::what() const throw() {
// Something went terribly wrong and we couldn't even format the message.
}
return formattedMessage_.c_str();
}
}
std::string CanteraError::getMessage() const {
std::string CanteraError::getMessage() const
{
return msg_;
}
std::string ArraySizeError::getMessage() const {
std::string ArraySizeError::getMessage() const
{
std::stringstream ss;
ss << "Array size (" << sz_ << ") too small. Must be at least " << reqd_ << ".";
return ss.str();
}
std::string IndexError::getMessage() const {
std::string IndexError::getMessage() const
{
std::stringstream ss;
ss << "IndexError: " << arrayName_ << "[" << m_ << "]" <<
" outside valid range of 0 to " << (mmax_) << ".";
" outside valid range of 0 to " << (mmax_) << ".";
return ss.str();
}

2
src/base/ctml.cpp
View file

@ -1132,7 +1132,7 @@ size_t getFloatArray(const Cantera::XML_Node& node, std::vector<doublereal> & v,
}
//====================================================================================================================
size_t getNamedFloatArray(const Cantera::XML_Node& parentNode, const std::string& nodeName, std::vector<doublereal> & v,
const bool convert, const std::string unitsString)
const bool convert, const std::string unitsString)
{
std::string::size_type icom;
std::string numstr;

3
src/base/global.cpp
View file

@ -11,7 +11,8 @@
using namespace std;
namespace Cantera {
namespace Cantera
{
//! Return a pointer to the application object
static Application* app()

2
src/base/plots.cpp
View file

@ -102,7 +102,7 @@ void outputExcel(std::ostream& s, const std::string& title,
s << ",";
}
}
s << endl;
s << endl;
for (i = 0; i < npts; i++) {
for (j = 0; j < nv; j++) {
s << data(j,i);

2
src/base/xml.cpp
View file

@ -899,7 +899,7 @@ const std::vector<XML_Node*>& XML_Node::children() const
size_t XML_Node::nChildren(const bool discardComments) const
{
if (discardComments) {
size_t count = 0;
size_t count = 0;
for (size_t i = 0; i < m_nchildren; i++) {
XML_Node* xc = m_children[i];
if (!(xc->isComment())) {

7
src/clib/clib_defs.h
View file

@ -33,7 +33,8 @@
# define DERR -999.999
#endif
namespace Cantera {
namespace Cantera
{
//! Exception handler used at language interface boundaries.
/*!
@ -56,12 +57,12 @@ T handleAllExceptions(T ctErrorCode, T otherErrorCode)
return ctErrorCode;
} catch (std::exception& err) {
std::cerr << "Cantera: caught an instance of "
<< err.what() << std::endl;
<< err.what() << std::endl;
setError("handleAllExceptions", err.what());
return otherErrorCode;
} catch (...) {
std::cerr << "Cantera: caught an instance of "
"an unknown exception type" << std::endl;
"an unknown exception type" << std::endl;
setError("handleAllExceptions", "unknown exception");
return otherErrorCode;
}

18
src/clib/ct.cpp
View file

@ -252,7 +252,7 @@ extern "C" {
}
int phase_setMassFractions(int n, size_t leny,
double* y, int norm)
double* y, int norm)
{
try {
ThermoPhase& p = ThermoCabinet::item(n);
@ -628,7 +628,7 @@ extern "C" {
}
int th_equil(int n, char* XY, int solver,
double rtol, int maxsteps, int maxiter, int loglevel)
double rtol, int maxsteps, int maxiter, int loglevel)
{
try {
equilibrate(ThermoCabinet::item(n), XY, solver, rtol, maxsteps,
@ -804,8 +804,8 @@ extern "C" {
//-------------- Kinetics ------------------//
size_t newKineticsFromXML(int mxml, int iphase,
int neighbor1, int neighbor2, int neighbor3,
int neighbor4)
int neighbor1, int neighbor2, int neighbor3,
int neighbor4)
{
try {
XML_Node& x = XmlCabinet::item(mxml);
@ -835,7 +835,7 @@ extern "C" {
}
int installRxnArrays(int pxml, int ikin,
char* default_phase)
char* default_phase)
{
try {
XML_Node& p = XmlCabinet::item(pxml);
@ -871,7 +871,7 @@ extern "C" {
{
try {
return KineticsCabinet::item(n).kineticsSpeciesIndex(string(nm),
string(ph));
string(ph));
} catch (...) {
return handleAllExceptions(npos, npos);
}
@ -1309,7 +1309,7 @@ extern "C" {
}
int trans_getMolarFluxes(int n, const double* state1,
const double* state2, double delta, double* fluxes)
const double* state2, double delta, double* fluxes)
{
try {
TransportCabinet::item(n).getMolarFluxes(state1, state2, delta, fluxes);
@ -1320,7 +1320,7 @@ extern "C" {
}
int trans_getMassFluxes(int n, const double* state1,
const double* state2, double delta, double* fluxes)
const double* state2, double delta, double* fluxes)
{
try {
TransportCabinet::item(n).getMassFluxes(state1, state2, delta, fluxes);
@ -1511,7 +1511,7 @@ extern "C" {
}
int buildSolutionFromXML(char* src, int ixml, char* id,
int ith, int ikin)
int ith, int ikin)
{
try {
XML_Node* root = 0;

20
src/clib/ct.h
View file

@ -76,7 +76,7 @@ extern "C" {
CANTERA_CAPI int th_set_SV(int n, double* vals);
CANTERA_CAPI int th_set_SP(int n, double* vals);
CANTERA_CAPI int th_equil(int n, char* XY, int solver,
double rtol, int maxsteps, int maxiter, int loglevel);
double rtol, int maxsteps, int maxiter, int loglevel);
CANTERA_CAPI double th_critTemperature(int n);
CANTERA_CAPI double th_critPressure(int n);
@ -88,10 +88,10 @@ extern "C" {
CANTERA_CAPI int th_setState_Tsat(int n, double t, double x);
CANTERA_CAPI size_t newKineticsFromXML(int mxml, int iphase,
int neighbor1=-1, int neighbor2=-1, int neighbor3=-1,
int neighbor4=-1);
int neighbor1=-1, int neighbor2=-1, int neighbor3=-1,
int neighbor4=-1);
CANTERA_CAPI int installRxnArrays(int pxml, int ikin,
char* default_phase);
char* default_phase);
CANTERA_CAPI size_t kin_nSpecies(int n);
CANTERA_CAPI size_t kin_nReactions(int n);
CANTERA_CAPI size_t kin_nPhases(int n);
@ -125,7 +125,7 @@ extern "C" {
CANTERA_CAPI size_t kin_phase(int n, size_t i);
CANTERA_CAPI size_t newTransport(char* model,
int th, int loglevel);
int th, int loglevel);
CANTERA_CAPI double trans_viscosity(int n);
CANTERA_CAPI double trans_thermalConductivity(int n);
CANTERA_CAPI int trans_getThermalDiffCoeffs(int n, int ldt, double* dt);
@ -134,13 +134,13 @@ extern "C" {
CANTERA_CAPI int trans_getMultiDiffCoeffs(int n, int ld, double* d);
CANTERA_CAPI int trans_setParameters(int n, int type, int k, double* d);
CANTERA_CAPI int trans_getMolarFluxes(int n, const double* state1,
const double* state2, double delta, double* fluxes);
const double* state2, double delta, double* fluxes);
CANTERA_CAPI int trans_getMassFluxes(int n, const double* state1,
const double* state2, double delta, double* fluxes);
const double* state2, double delta, double* fluxes);
CANTERA_CAPI int import_phase(int nth, int nxml, char* id);
CANTERA_CAPI int import_kinetics(int nxml, char* id,
int nphases, int* ith, int nkin);
int nphases, int* ith, int nkin);
CANTERA_CAPI int getCanteraError(int buflen, char* buf);
CANTERA_CAPI int showCanteraErrors();
CANTERA_CAPI int write_HTML_log(const char* file);
@ -152,10 +152,10 @@ extern "C" {
CANTERA_CAPI int delTransport(int n);
CANTERA_CAPI int readlog(int n, char* buf);
CANTERA_CAPI int buildSolutionFromXML(char* src, int ixml, char* id,
int ith, int ikin);
int ith, int ikin);
CANTERA_CAPI int ck_to_cti(char* in_file, char* db_file,
char* tr_file, char* id_tag, int debug, int validate);
char* tr_file, char* id_tag, int debug, int validate);
CANTERA_CAPI int writelogfile(char* logfile);
}

4
src/clib/ctmultiphase.h
View file

@ -41,8 +41,8 @@ extern "C" {
int maxiter, int loglevel);
CANTERA_CAPI int mix_getChemPotentials(int i, size_t lenmu, double* mu);
CANTERA_CAPI int mix_getValidChemPotentials(int i, double bad_mu,
int standard, size_t lenmu,
double* mu);
int standard, size_t lenmu,
double* mu);
CANTERA_CAPI double mix_enthalpy(int i);
CANTERA_CAPI double mix_entropy(int i);
CANTERA_CAPI double mix_gibbs(int i);

4
src/clib/ctonedim.cpp
View file

@ -173,7 +173,7 @@ extern "C" {
}
int domain_setTolerances(int i, int n, double rtol,
double atol, int itime)
double atol, int itime)
{
try {
Domain1D& dom = DomainCabinet::item(i);
@ -457,7 +457,7 @@ extern "C" {
}
int stflow_setFixedTempProfile(int i, size_t n, double* pos,
size_t m, double* temp)
size_t m, double* temp)
{
try {
vector_fp vpos(n), vtemp(n);

10
src/clib/ctonedim.h
View file

@ -17,11 +17,11 @@ extern "C" {
CANTERA_CAPI int domain_componentName(int i, int n, int sz, char* nameout);
CANTERA_CAPI size_t domain_componentIndex(int i, char* name);
CANTERA_CAPI int domain_setBounds(int i, int n, double lower,
double upper);
double upper);
CANTERA_CAPI double domain_lowerBound(int i, int n);
CANTERA_CAPI double domain_upperBound(int i, int n);
CANTERA_CAPI int domain_setTolerances(int i, int n, double rtol,
double atol, int itime);
double atol, int itime);
CANTERA_CAPI double domain_rtol(int i, int n);
CANTERA_CAPI double domain_atol(int i, int n);
CANTERA_CAPI int domain_setupGrid(int i, size_t npts, double* grid);
@ -62,7 +62,7 @@ extern "C" {
CANTERA_CAPI int sim1D_del(int i);
CANTERA_CAPI int sim1D_setValue(int i, int dom, int comp, int localPoint, double value);
CANTERA_CAPI int sim1D_setProfile(int i, int dom, int comp,
size_t np, double* pos, size_t nv, double* v);
size_t np, double* pos, size_t nv, double* v);
CANTERA_CAPI int sim1D_setFlatProfile(int i, int dom, int comp, double v);
CANTERA_CAPI int sim1D_showSolution(int i, char* fname);
CANTERA_CAPI int sim1D_setTimeStep(int i, double stepsize, size_t ns, integer* nsteps);
@ -72,13 +72,13 @@ extern "C" {
CANTERA_CAPI int sim1D_setRefineCriteria(int i, int dom, double ratio,
double slope, double curve, double prune);
CANTERA_CAPI int sim1D_save(int i, char* fname, char* id,
char* desc);
char* desc);
CANTERA_CAPI int sim1D_restore(int i, char* fname, char* id);
CANTERA_CAPI int sim1D_writeStats(int i, int printTime = 1);
CANTERA_CAPI int sim1D_domainIndex(int i, char* name);
CANTERA_CAPI double sim1D_value(int i, int idom, int icomp, int localPoint);
CANTERA_CAPI double sim1D_workValue(int i, int idom,
int icomp, int localPoint);
int icomp, int localPoint);
CANTERA_CAPI int sim1D_eval(int i, double rdt, int count);
CANTERA_CAPI int sim1D_setMaxJacAge(int i, int ss_age, int ts_age);
CANTERA_CAPI int sim1D_timeStepFactor(int i, double tfactor);

2
src/clib/ctreactor.cpp
View file

@ -467,7 +467,7 @@ extern "C" {
{
try {
bool ok = FlowDeviceCabinet::item(i).install(ReactorCabinet::item(n),
ReactorCabinet::item(m));
ReactorCabinet::item(m));
if (!ok) {
throw CanteraError("install","Could not install flow device.");
}

4
src/clib/ctrpath.cpp
View file

@ -225,7 +225,7 @@ extern "C" {
}
int rdiag_findMajor(int i, double threshold,
size_t lda, double* a)
size_t lda, double* a)
{
try {
DiagramCabinet::item(i).findMajorPaths(threshold, lda, a);
@ -293,7 +293,7 @@ extern "C" {
}
int rbuild_build(int i, int k, char* el, char* dotfile,
int idiag, int iquiet)
int idiag, int iquiet)
{
try {
ofstream fdot(dotfile);

2
src/clib/ctrpath.h
View file

@ -33,7 +33,7 @@ extern "C" {
CANTERA_CAPI int rbuild_del(int i);
CANTERA_CAPI int rbuild_init(int i, char* logfile, int k);
CANTERA_CAPI int rbuild_build(int i, int k, char* el, char* dotfile,
int idiag, int iquiet);
int idiag, int iquiet);
}
#endif

12
src/clib/ctsurf.cpp
View file

@ -61,17 +61,17 @@ extern "C" {
_surfphase(i).setCoveragesByName(string(c));
return 0;
} catch (...) {
return handleAllExceptions(-1, ERR);
return handleAllExceptions(-1, ERR);
}
}
int surf_getcoverages(int i, double* c)
{
try {
_surfphase(i).getCoverages(c);
return 0;
_surfphase(i).getCoverages(c);
return 0;
} catch (...) {
return handleAllExceptions(-1, ERR);
return handleAllExceptions(-1, ERR);
}
}
@ -81,7 +81,7 @@ extern "C" {
_surfphase(i).setConcentrations(c);
return 0;
} catch (...) {
return handleAllExceptions(-1, ERR);
return handleAllExceptions(-1, ERR);
}
}
@ -91,7 +91,7 @@ extern "C" {
_surfphase(i).getConcentrations(c);
return 0;
} catch (...) {
return handleAllExceptions(-1, ERR);
return handleAllExceptions(-1, ERR);
}
}
}

24
src/clib/ctxml.cpp
View file

@ -31,8 +31,8 @@ extern "C" {
}
return XmlCabinet::add(x);
} catch (...) {
return handleAllExceptions(-1, ERR);
}
return handleAllExceptions(-1, ERR);
}
}
int xml_get_XML_File(const char* file, int debug)
@ -62,8 +62,8 @@ extern "C" {
XmlCabinet::del(i);
return 0;
} catch (...) {
return handleAllExceptions(-1, ERR);
}
return handleAllExceptions(-1, ERR);
}
}
int xml_removeChild(int i, int j)
@ -72,8 +72,8 @@ extern "C" {
XmlCabinet::item(i).removeChild(&XmlCabinet::item(j));
return 0;
} catch (...) {
return handleAllExceptions(-1, ERR);
}
return handleAllExceptions(-1, ERR);
}
}
int xml_copy(int i)
@ -81,8 +81,8 @@ extern "C" {
try {
return XmlCabinet::newCopy(i);
} catch (...) {
return handleAllExceptions(-1, ERR);
}
return handleAllExceptions(-1, ERR);
}
}
int xml_assign(int i, int j)
@ -90,8 +90,8 @@ extern "C" {
try {
return XmlCabinet::assign(i,j);
} catch (...) {
return handleAllExceptions(-1, ERR);
}
return handleAllExceptions(-1, ERR);
}
}
int xml_build(int i, const char* file)
@ -250,8 +250,8 @@ extern "C" {
XML_Node& node = XmlCabinet::item(i);
return (int) node.nChildren();
} catch (...) {
return handleAllExceptions(-1, ERR);
}
return handleAllExceptions(-1, ERR);
}
}
int xml_addChild(int i, const char* name, const char* value)

2
src/equil/vcs_phaseStability.cpp
View file

@ -887,7 +887,7 @@ double VCS_SOLVE::vcs_phaseStabilityTest(const size_t iph)
for (k = 0; k < Vphase->nSpecies(); k++) {
if (fabs(damp * delFrac[k]) > 0.3*fabs(fracDelta_old[k])) {
damp = std::max(0.3*fabs(fracDelta_old[k]) / fabs(delFrac[k]),
1.0E-8/fabs(delFrac[k]));
1.0E-8/fabs(delFrac[k]));
}
if (delFrac[k] < 0.0) {
if (2.0 * damp * (-delFrac[k]) > fracDelta_old[k]) {

4
src/equil/vcs_prep.cpp
View file

@ -126,9 +126,9 @@ int VCS_SOLVE::vcs_prep_oneTime(int printLvl)
* equal to nspecies - nelements. This may be changed below
*/
if (m_numElemConstraints > m_numSpeciesTot) {
m_numRxnTot = 0;
m_numRxnTot = 0;
} else {
m_numRxnTot = m_numSpeciesTot - m_numElemConstraints;
m_numRxnTot = m_numSpeciesTot - m_numElemConstraints;
}
m_numRxnRdc = m_numRxnTot;
m_numSpeciesRdc = m_numSpeciesTot;

16
src/fortran/fct.cpp
View file

@ -88,7 +88,7 @@ extern "C" {
//--------------- Phase ---------------------//
status_t phase_getname_(const integer* n, char* nm,
ftnlen lennm)
ftnlen lennm)
{
try {
std::string pnm = _fph(n)->name();
@ -108,7 +108,7 @@ extern "C" {
try {
return _fph(n)->nElements();
} catch (...) {
return handleAllExceptions(-1, ERR);
return handleAllExceptions(-1, ERR);
}
}
@ -225,7 +225,7 @@ extern "C" {
} catch (...) {
return handleAllExceptions(-1, ERR);
}
return 0;
return 0;
}
doublereal phase_massfraction_(const integer* n, integer* k)
@ -649,8 +649,8 @@ extern "C" {
//-------------- Kinetics ------------------//
integer newkineticsfromxml_(integer* mxml, integer* iphase,
const integer* neighbor1, const integer* neighbor2, const integer* neighbor3,
const integer* neighbor4)
const integer* neighbor1, const integer* neighbor2, const integer* neighbor3,
const integer* neighbor4)
{
try {
XML_Node* x = _xml(mxml);
@ -700,7 +700,7 @@ extern "C" {
}
integer kin_speciesindex_(const integer* n, const char* nm, const char* ph,
ftnlen lennm, ftnlen lenph)
ftnlen lennm, ftnlen lenph)
{
try {
return _fkin(n)->kineticsSpeciesIndex(f2string(nm, lennm),
@ -1018,7 +1018,7 @@ extern "C" {
//-------------------- Functions ---------------------------
status_t ctphase_report_(const integer* nth,
char* buf, integer* show_thermo, ftnlen buflen)
char* buf, integer* show_thermo, ftnlen buflen)
{
try {
bool stherm = (*show_thermo != 0);
@ -1065,7 +1065,7 @@ extern "C" {
status_t ctbuildsolutionfromxml(char* src, integer* ixml, char* id,
integer* ith, integer* ikin, ftnlen lensrc, ftnlen lenid)
integer* ith, integer* ikin, ftnlen lensrc, ftnlen lenid)
{
try {
XML_Node* root = 0;

4
src/kinetics/InterfaceKinetics.cpp
View file

@ -1115,10 +1115,10 @@ void InterfaceKinetics::addElementaryReaction(ReactionData& r)
*/
int reactionRateCoeffType_orig = r.rateCoeffType;
if (r.rateCoeffType == EXCHANGE_CURRENT_REACTION_RATECOEFF_TYPE) {
r.rateCoeffType = SURF_ARRHENIUS_REACTION_RATECOEFF_TYPE;
r.rateCoeffType = SURF_ARRHENIUS_REACTION_RATECOEFF_TYPE;
}
if (r.rateCoeffType == ARRHENIUS_REACTION_RATECOEFF_TYPE) {
r.rateCoeffType = SURF_ARRHENIUS_REACTION_RATECOEFF_TYPE;
r.rateCoeffType = SURF_ARRHENIUS_REACTION_RATECOEFF_TYPE;
}
/*
* Install the reaction rate into the vector of reactions handled by this class

10
src/kinetics/importKinetics.cpp
View file

@ -489,8 +489,8 @@ static void getEfficiencies(const XML_Node& eff, Kinetics& kin,
rdata.thirdBodyEfficiencies[k] = fpValue(val[n]); // bb->second;
} else if (!rules.skipUndeclaredThirdBodies) {
throw CanteraError("getEfficiencies", "Encountered third-body "
"efficiency for undefined species \"" + nm + "\"\n"
"while adding reaction " + int2str(rdata.number+1) + ".");
"efficiency for undefined species \"" + nm + "\"\n"
"while adding reaction " + int2str(rdata.number+1) + ".");
}
}
}
@ -512,7 +512,7 @@ void getRateCoefficient(const XML_Node& kf, Kinetics& kin,
const XML_Node& node = kf.child(m);
double p = getFloat(node, "P", "toSI");
vector_fp& rate = rdata.plogParameters.insert(
std::make_pair(p, vector_fp()))->second;
std::make_pair(p, vector_fp()))->second;
rate.resize(3);
rate[0] = getFloat(node, "A", "toSI");
rate[1] = getFloat(node, "b");
@ -853,8 +853,8 @@ bool rxninfo::installReaction(int iRxn, const XML_Node& r, Kinetics& kin,
rdata.number = iRxn;
rdata.rxn_number = iRxn;
// Read the rate coefficient data from the XML file. Trigger an
// exception for negative A unless specifically authorized.
// Read the rate coefficient data from the XML file. Trigger an
// exception for negative A unless specifically authorized.
getRateCoefficient(r.child("rateCoeff"), kin, rdata, rules);
// Check to see that the elements balance in the reaction.

3
src/matlab/phasemethods.cpp
View file

@ -86,8 +86,9 @@ void phasemethods(int nlhs, mxArray* plhs[],
buflen = (mwSize)(mxGetM(prhs[3]) * mxGetN(prhs[3])) + 1;
input_buf = (char*)mxCalloc(buflen, sizeof(char));
status = mxGetString(prhs[3], input_buf, buflen);
if (status != 0)
if (status != 0) {
mexWarnMsgTxt("Not enough space. " "String is truncated.");
}
switch (mjob) {
case 30:

23
src/numerics/DAE_solvers.cpp
View file

@ -18,22 +18,23 @@
#define DAE_DEVEL
#ifdef DAE_DEVEL
namespace Cantera {
DAE_Solver* newDAE_Solver(std::string itype, ResidJacEval& f) {
if (itype == "IDA") {
namespace Cantera
{
DAE_Solver* newDAE_Solver(std::string itype, ResidJacEval& f)
{
if (itype == "IDA") {
#ifdef HAS_SUNDIALS
return new IDA_Solver(f);
return new IDA_Solver(f);
#else
throw CanteraError("newDAE_Solver","IDA solver requires sundials"
" package, but Cantera was not built with sundials.");
throw CanteraError("newDAE_Solver","IDA solver requires sundials"
" package, but Cantera was not built with sundials.");
#endif
}
else {
throw CanteraError("newDAE_Solver",
"unknown DAE solver: "+itype);
}
} else {
throw CanteraError("newDAE_Solver",
"unknown DAE solver: "+itype);
}
}
}
#
#endif

30
src/numerics/NonlinearSolver.cpp
View file

@ -3738,8 +3738,8 @@ int NonlinearSolver::beuler_jac(GeneralMatrix& J, doublereal* const f,
if (s_print_NumJac) {
if (m_print_flag >= 7) {
if (retn != 1) {
printf("\t\tbeuler_jac ERROR: calcDeltaSolnVariables() returned an error condition.\n");
printf("\t\t We will bail after calculating the Jacobian\n");
printf("\t\tbeuler_jac ERROR: calcDeltaSolnVariables() returned an error condition.\n");
printf("\t\t We will bail after calculating the Jacobian\n");
}
if (neq_ < 20) {
printf("\t\tUnk m_ewt y dyVector ResN\n");
@ -3835,8 +3835,8 @@ int NonlinearSolver::beuler_jac(GeneralMatrix& J, doublereal* const f,
if (s_print_NumJac) {
if (m_print_flag >= 7) {
if (retn != 1) {
printf("\t\tbeuler_jac ERROR: calcDeltaSolnVariables() returned an error condition.\n");
printf("\t\t We will bail after calculating the Jacobian\n");
printf("\t\tbeuler_jac ERROR: calcDeltaSolnVariables() returned an error condition.\n");
printf("\t\t We will bail after calculating the Jacobian\n");
}
if (neq_ < 20) {
printf("\t\tUnk m_ewt y dyVector ResN\n");
@ -3865,8 +3865,8 @@ int NonlinearSolver::beuler_jac(GeneralMatrix& J, doublereal* const f,
}
info = m_func->evalResidNJ(time_curr, delta_t_n, y, ydot,
DATA_PTR(m_wksp), JacDelta_ResidEval,
static_cast<int>(j), dy);
DATA_PTR(m_wksp), JacDelta_ResidEval,
static_cast<int>(j), dy);
m_nfe++;
if (info != 1) {
mdp::mdp_safe_free((void**) &dyVector);
@ -3875,7 +3875,7 @@ int NonlinearSolver::beuler_jac(GeneralMatrix& J, doublereal* const f,
doublereal diff;
int ileft = (int) j - (int) ku;
int ileft = (int) j - (int) ku;
int iright = static_cast<int>(j + kl);
for (int i = ileft; i <= iright; i++) {
if (i >= 0 && i < (int) neq_) {
@ -3885,14 +3885,14 @@ int NonlinearSolver::beuler_jac(GeneralMatrix& J, doublereal* const f,
col_j[index] = diff / dy;
}
}
/*
for (size_t i = j - ku; i <= j + kl; i++) {
if (i < neq_) {
diff = subtractRD(m_wksp[i], f[i]);
col_j[kl + ku + i - j] = diff / dy;
}
}
*/
/*
for (size_t i = j - ku; i <= j + kl; i++) {
if (i < neq_) {
diff = subtractRD(m_wksp[i], f[i]);
col_j[kl + ku + i - j] = diff / dy;
}
}
*/
y[j] = ysave;
if (solnType_ != NSOLN_TYPE_STEADY_STATE) {
ydot[j] = ydotsave;

4
src/oneD/MultiNewton.cpp
View file

@ -176,8 +176,8 @@ doublereal MultiNewton::boundStep(const doublereal* x0,
doublereal fbound = 1.0;
for (size_t i = 0; i < r.nDomains(); i++) {
fbound = std::min(fbound,
bound_step(x0 + r.start(i), step0 + r.start(i),
r.domain(i), loglevel));
bound_step(x0 + r.start(i), step0 + r.start(i),
r.domain(i), loglevel));
}
return fbound;
}

2
src/oneD/Sim1D.cpp
View file

@ -260,7 +260,7 @@ int Sim1D::newtonSolve(int loglevel)
return -1;
} else {
throw CanteraError("Sim1D::newtonSolve",
"ERROR: OneDim::solve returned m = " + int2str(m) + "\n");
"ERROR: OneDim::solve returned m = " + int2str(m) + "\n");
}
}

449
src/thermo/GeneralSpeciesThermo.cpp
View file

@ -22,110 +22,109 @@ namespace Cantera
{
/*
* Constructors
*/
GeneralSpeciesThermo::GeneralSpeciesThermo() :
/*
* Constructors
*/
GeneralSpeciesThermo::GeneralSpeciesThermo() :
SpeciesThermo(),
m_tlow_max(0.0),
m_thigh_min(1.0E30),
m_p0(OneAtm),
m_kk(0)
{
{
m_tlow_max = 0.0;
m_thigh_min = 1.0E30;
}
}
GeneralSpeciesThermo::
GeneralSpeciesThermo(const GeneralSpeciesThermo& b) :
GeneralSpeciesThermo::
GeneralSpeciesThermo(const GeneralSpeciesThermo& b) :
m_tlow_max(b.m_tlow_max),
m_thigh_min(b.m_thigh_min),
m_kk(b.m_kk)
{
{
m_sp.resize(m_kk, 0);
for (size_t k = 0; k < m_kk; k++) {
SpeciesThermoInterpType* bk = b.m_sp[k];
if (bk) {
m_sp[k] = bk->duplMyselfAsSpeciesThermoInterpType();
}
SpeciesThermoInterpType* bk = b.m_sp[k];
if (bk) {
m_sp[k] = bk->duplMyselfAsSpeciesThermoInterpType();
}
}
}
}
GeneralSpeciesThermo&
GeneralSpeciesThermo::operator=(const GeneralSpeciesThermo& b)
{
GeneralSpeciesThermo&
GeneralSpeciesThermo::operator=(const GeneralSpeciesThermo& b)
{
if (&b != this) {
m_tlow_max = b.m_tlow_max;
m_thigh_min = b.m_thigh_min;
m_tlow_max = b.m_tlow_max;
m_thigh_min = b.m_thigh_min;
for (size_t k = 0; k < m_kk; k++) {
SpeciesThermoInterpType* sp = m_sp[k];
if (sp) {
delete sp;
m_sp[k] = 0;
}
}
m_kk = b.m_kk;
m_sp.resize(m_kk, 0);
for (size_t k = 0; k < m_kk; k++) {
SpeciesThermoInterpType* bk = b.m_sp[k];
if (bk) {
m_sp[k] = bk->duplMyselfAsSpeciesThermoInterpType();
}
}
for (size_t k = 0; k < m_kk; k++) {
SpeciesThermoInterpType* sp = m_sp[k];
if (sp) {
delete sp;
m_sp[k] = 0;
}
}
m_kk = b.m_kk;
m_sp.resize(m_kk, 0);
for (size_t k = 0; k < m_kk; k++) {
SpeciesThermoInterpType* bk = b.m_sp[k];
if (bk) {
m_sp[k] = bk->duplMyselfAsSpeciesThermoInterpType();
}
}
}
return *this;
}
}
GeneralSpeciesThermo::~GeneralSpeciesThermo()
{
GeneralSpeciesThermo::~GeneralSpeciesThermo()
{
for (size_t k = 0; k < m_kk; k++) {
SpeciesThermoInterpType* sp = m_sp[k];
if (sp) {
delete sp;
m_sp[k] = 0;
}
SpeciesThermoInterpType* sp = m_sp[k];
if (sp) {
delete sp;
m_sp[k] = 0;
}
}
}
}
SpeciesThermo*
GeneralSpeciesThermo::duplMyselfAsSpeciesThermo() const
{
SpeciesThermo*
GeneralSpeciesThermo::duplMyselfAsSpeciesThermo() const
{
GeneralSpeciesThermo* gsth = new GeneralSpeciesThermo(*this);
return (SpeciesThermo*) gsth;
}
}
/*
* Install parameterization for a species.
* @param index Species index
* @param type parameterization type
* @param c coefficients. The meaning of these depends on
* the parameterization.
*/
void GeneralSpeciesThermo::install(std::string name,
size_t index,
int type,
const doublereal* c,
doublereal minTemp,
doublereal maxTemp,
doublereal refPressure)
{
/*
* Install parameterization for a species.
* @param index Species index
* @param type parameterization type
* @param c coefficients. The meaning of these depends on
* the parameterization.
*/
void GeneralSpeciesThermo::install(std::string name,
size_t index,
int type,
const doublereal* c,
doublereal minTemp,
doublereal maxTemp,
doublereal refPressure)
{
/*
* Resize the arrays if necessary, filling the empty
* slots with the zero pointer.
*/
if(minTemp <= 0.0)
{
throw CanteraError("Error in GeneralSpeciesThermo.cpp",
" Cannot take 0 tmin as input. \n\n");
}
if (minTemp <= 0.0) {
throw CanteraError("Error in GeneralSpeciesThermo.cpp",
" Cannot take 0 tmin as input. \n\n");
}
if (index >= m_kk) {
m_sp.resize(index+1, 0);
m_kk = index+1;
m_sp.resize(index+1, 0);
m_kk = index+1;
}
//int nfreq = 3;
@ -135,74 +134,74 @@ namespace Cantera
switch (type) {
case NASA1:
m_sp[index] = new NasaPoly1(index, minTemp, maxTemp,
refPressure, c);
break;
m_sp[index] = new NasaPoly1(index, minTemp, maxTemp,
refPressure, c);
break;
case SHOMATE1:
m_sp[index] = new ShomatePoly(index, minTemp, maxTemp,
refPressure, c);
break;
m_sp[index] = new ShomatePoly(index, minTemp, maxTemp,
refPressure, c);
break;
case CONSTANT_CP:
case SIMPLE:
m_sp[index] = new ConstCpPoly(index, minTemp, maxTemp,
refPressure, c);
break;
m_sp[index] = new ConstCpPoly(index, minTemp, maxTemp,
refPressure, c);
break;
case MU0_INTERP:
m_sp[index] = new Mu0Poly(index, minTemp, maxTemp,
refPressure, c);
break;
m_sp[index] = new Mu0Poly(index, minTemp, maxTemp,
refPressure, c);
break;
case SHOMATE2:
m_sp[index] = new ShomatePoly2(index, minTemp, maxTemp,
refPressure, c);
break;
m_sp[index] = new ShomatePoly2(index, minTemp, maxTemp,
refPressure, c);
break;
case NASA2:
m_sp[index] = new NasaPoly2(index, minTemp, maxTemp,
refPressure, c);
break;
m_sp[index] = new NasaPoly2(index, minTemp, maxTemp,
refPressure, c);
break;
case STAT:
m_sp[index] = new StatMech(index, minTemp, maxTemp,
refPressure, c, name);
break;
m_sp[index] = new StatMech(index, minTemp, maxTemp,
refPressure, c, name);
break;
case ADSORBATE:
m_sp[index] = new Adsorbate(index, minTemp, maxTemp,
refPressure, c);
break;
m_sp[index] = new Adsorbate(index, minTemp, maxTemp,
refPressure, c);
break;
default:
throw UnknownSpeciesThermoModel(
"GeneralSpeciesThermo::install",
"unknown species type", int2str(type));
break;
throw UnknownSpeciesThermoModel(
"GeneralSpeciesThermo::install",
"unknown species type", int2str(type));
break;
}
if (!m_sp[index]) {
cout << "Null m_sp... index = " << index << endl;
cout << "type = " << type << endl;
cout << "Null m_sp... index = " << index << endl;
cout << "type = " << type << endl;
}
m_tlow_max = max(minTemp, m_tlow_max);
m_thigh_min = min(maxTemp, m_thigh_min);
}
}
// Install a new species thermodynamic property
// parameterization for one species.
/*
* @param stit_ptr Pointer to the SpeciesThermoInterpType object
* This will set up the thermo for one species
*/
void GeneralSpeciesThermo::install_STIT(SpeciesThermoInterpType* stit_ptr)
{
// Install a new species thermodynamic property
// parameterization for one species.
/*
* @param stit_ptr Pointer to the SpeciesThermoInterpType object
* This will set up the thermo for one species
*/
void GeneralSpeciesThermo::install_STIT(SpeciesThermoInterpType* stit_ptr)
{
/*
* Resize the arrays if necessary, filling the empty
* slots with the zero pointer.
*/
if (!stit_ptr) {
throw CanteraError("GeneralSpeciesThermo::install_STIT",
"zero pointer");
throw CanteraError("GeneralSpeciesThermo::install_STIT",
"zero pointer");
}
size_t index = stit_ptr->speciesIndex();
if (index >= m_kk) {
m_sp.resize(index+1, 0);
m_kk = index+1;
m_sp.resize(index+1, 0);
m_kk = index+1;
}
AssertThrow(m_sp[index] == 0,
"Index position isn't null, duplication of assignment: " + int2str(index));
@ -219,177 +218,177 @@ namespace Cantera
m_tlow_max = max(minTemp, m_tlow_max);
m_thigh_min = min(maxTemp, m_thigh_min);
}
}
void GeneralSpeciesThermo::installPDSShandler(size_t k, PDSS* PDSS_ptr,
VPSSMgr* vpssmgr_ptr)
{
void GeneralSpeciesThermo::installPDSShandler(size_t k, PDSS* PDSS_ptr,
VPSSMgr* vpssmgr_ptr)
{
STITbyPDSS* stit_ptr = new STITbyPDSS(k, vpssmgr_ptr, PDSS_ptr);
install_STIT(stit_ptr);
}
}
/**
* Update the properties for one species.
*/
void GeneralSpeciesThermo::
update_one(size_t k, doublereal t, doublereal* cp_R,
doublereal* h_RT, doublereal* s_R) const
{
/**
* Update the properties for one species.
*/
void GeneralSpeciesThermo::
update_one(size_t k, doublereal t, doublereal* cp_R,
doublereal* h_RT, doublereal* s_R) const
{
SpeciesThermoInterpType* sp_ptr = m_sp[k];
if (sp_ptr) {
sp_ptr->updatePropertiesTemp(t, cp_R, h_RT, s_R);
sp_ptr->updatePropertiesTemp(t, cp_R, h_RT, s_R);
}
}
}
/**
* Update the properties for all species.
*/
void GeneralSpeciesThermo::
update(doublereal t, doublereal* cp_R,
doublereal* h_RT, doublereal* s_R) const
{
/**
* Update the properties for all species.
*/
void GeneralSpeciesThermo::
update(doublereal t, doublereal* cp_R,
doublereal* h_RT, doublereal* s_R) const
{
vector<SpeciesThermoInterpType*>::const_iterator _begin, _end;
_begin = m_sp.begin();
_end = m_sp.end();
SpeciesThermoInterpType* sp_ptr = 0;
for (; _begin != _end; ++_begin) {
sp_ptr = *(_begin);
if (sp_ptr) {
sp_ptr->updatePropertiesTemp(t, cp_R, h_RT, s_R);
}
// else {
// writelog("General::update: sp_ptr is NULL!\n");
//}
sp_ptr = *(_begin);
if (sp_ptr) {
sp_ptr->updatePropertiesTemp(t, cp_R, h_RT, s_R);
}
// else {
// writelog("General::update: sp_ptr is NULL!\n");
//}
}
}
}
/**
* This utility function reports the type of parameterization
* used for the species, index.
*/
int GeneralSpeciesThermo::reportType(size_t index) const
{
/**
* This utility function reports the type of parameterization
* used for the species, index.
*/
int GeneralSpeciesThermo::reportType(size_t index) const
{
SpeciesThermoInterpType* sp = m_sp[index];
if (sp) {
return sp->reportType();
return sp->reportType();
}
return -1;
}
}
/**
* This utility function reports back the type of
* parameterization and all of the parameters for the
* species, index.
* For the NASA object, there are 15 coefficients.
*/
void GeneralSpeciesThermo::
reportParams(size_t index, int& type, doublereal* const c,
doublereal& minTemp, doublereal& maxTemp, doublereal& refPressure) const
{
/**
* This utility function reports back the type of
* parameterization and all of the parameters for the
* species, index.
* For the NASA object, there are 15 coefficients.
*/
void GeneralSpeciesThermo::
reportParams(size_t index, int& type, doublereal* const c,
doublereal& minTemp, doublereal& maxTemp, doublereal& refPressure) const
{
SpeciesThermoInterpType* sp = m_sp[index];
size_t n;
if (sp) {
sp->reportParameters(n, type, minTemp, maxTemp,
refPressure, c);
if (n != index) {
throw CanteraError("GeneralSpeciesThermo::reportParams",
"Internal error encountered");
}
sp->reportParameters(n, type, minTemp, maxTemp,
refPressure, c);
if (n != index) {
throw CanteraError("GeneralSpeciesThermo::reportParams",
"Internal error encountered");
}
} else {
type = -1;
type = -1;
}
}
}
// //! Modify parameters for the standard state
// /*!
// * @param index Species index
// * @param c Vector of coefficients used to set the
// * parameters for the standard state.
// */
// void GeneralSpeciesThermo::
// modifyParams(size_t index, doublereal* c)
// {
// SpeciesThermoInterpType* sp = m_sp[index];
// if (sp) {
// sp->modifyParameters(c);
// }
// }
// //! Modify parameters for the standard state
// /*!
// * @param index Species index
// * @param c Vector of coefficients used to set the
// * parameters for the standard state.
// */
// void GeneralSpeciesThermo::
// modifyParams(size_t index, doublereal* c)
// {
// SpeciesThermoInterpType* sp = m_sp[index];
// if (sp) {
// sp->modifyParameters(c);
// }
// }
/**
* Return the lowest temperature at which the thermodynamic
* parameterization is valid. If no argument is supplied, the
* value is the one for which all species parameterizations
* are valid. Otherwise, if an integer argument is given, the
* value applies only to the species with that index.
*/
doublereal GeneralSpeciesThermo::minTemp(size_t k) const
{
/**
* Return the lowest temperature at which the thermodynamic
* parameterization is valid. If no argument is supplied, the
* value is the one for which all species parameterizations
* are valid. Otherwise, if an integer argument is given, the
* value applies only to the species with that index.
*/
doublereal GeneralSpeciesThermo::minTemp(size_t k) const
{
if (k == npos) {
return m_tlow_max;
return m_tlow_max;
} else {
SpeciesThermoInterpType* sp = m_sp[k];
if (sp) {
return sp->minTemp();
}
SpeciesThermoInterpType* sp = m_sp[k];
if (sp) {
return sp->minTemp();
}
}
return m_tlow_max;
}
}
doublereal GeneralSpeciesThermo::maxTemp(size_t k) const
{
doublereal GeneralSpeciesThermo::maxTemp(size_t k) const
{
if (k == npos) {
return m_thigh_min;
return m_thigh_min;
} else {
SpeciesThermoInterpType* sp = m_sp[k];
if (sp) {
return sp->maxTemp();
}
SpeciesThermoInterpType* sp = m_sp[k];
if (sp) {
return sp->maxTemp();
}
}
return m_thigh_min;
}
}
doublereal GeneralSpeciesThermo::refPressure(size_t k) const
{
doublereal GeneralSpeciesThermo::refPressure(size_t k) const
{
if (k == npos) {
return m_p0;
return m_p0;
} else {
SpeciesThermoInterpType* sp = m_sp[k];
if (sp) {
return sp->refPressure();
}
SpeciesThermoInterpType* sp = m_sp[k];
if (sp) {
return sp->refPressure();
}
}
return m_p0;
}
}
SpeciesThermoInterpType* GeneralSpeciesThermo::provideSTIT(size_t k)
{
SpeciesThermoInterpType* GeneralSpeciesThermo::provideSTIT(size_t k)
{
return (m_sp[k]);
}
}
#ifdef H298MODIFY_CAPABILITY
doublereal GeneralSpeciesThermo::reportOneHf298(int k) const
{
doublereal GeneralSpeciesThermo::reportOneHf298(int k) const
{
SpeciesThermoInterpType* sp_ptr = m_sp[k];
doublereal h = -1.0;
if (sp_ptr) {
h = sp_ptr->reportHf298(0);
h = sp_ptr->reportHf298(0);
}
return h;
}
}
void GeneralSpeciesThermo::modifyOneHf298(const int k, const doublereal Hf298New)
{
void GeneralSpeciesThermo::modifyOneHf298(const int k, const doublereal Hf298New)
{
SpeciesThermoInterpType* sp_ptr = m_sp[k];
if (sp_ptr) {
sp_ptr->modifyOneHf298(k, Hf298New);
sp_ptr->modifyOneHf298(k, Hf298New);
}
}
}
#endif

124
src/thermo/IdealGasPhase.cpp
View file

@ -155,15 +155,15 @@ doublereal IdealGasPhase::cv_mole() const
return cp_mole() - GasConstant;
}
/**
* @returns species translational/rotational specific heat at
* constant volume.
*
* Either: $5/2 R_s$ or $3/2 R_s$ for molecules/atoms.
*
*/
doublereal IdealGasPhase::cv_tr (doublereal atomicity) const
{
/**
* @returns species translational/rotational specific heat at
* constant volume.
*
* Either: $5/2 R_s$ or $3/2 R_s$ for molecules/atoms.
*
*/
doublereal IdealGasPhase::cv_tr(doublereal atomicity) const
{
// k is the species number
int dum = 0;
int type = 0;
@ -173,54 +173,57 @@ doublereal IdealGasPhase::cv_mole() const
doublereal refPressure;
m_spthermo->reportParams(dum,type,c,minTemp,maxTemp,refPressure);
if(type != 111)
{
throw CanteraError("Error in IdealGasPhase.cpp",
"cv_tr only supported for StatMech!. \n\n");
}
if (type != 111) {
throw CanteraError("Error in IdealGasPhase.cpp",
"cv_tr only supported for StatMech!. \n\n");
}
// see reportParameters for specific details
return c[3];
}
/**
* @returns species translational specific heat at constant volume.
*/
doublereal IdealGasPhase::cv_trans () const
{ return 1.5*GasConstant; }
}
/**
* @returns species rotational specific heat at constant volume.
*
*/
doublereal IdealGasPhase::cv_rot (double atom) const
{ return std::max(cv_tr(atom) - cv_trans(), 0.); }
/**
* @returns species vibrational specific heat at
* constant volume.
*
* C^{vib}_{v,s} = \frac{\partial e^{vib}_{v,s} }{\partial T}
*
* The species vibration energy ($e^{vib}_{v,s}$) is:
*
* 0: atom
*
* Diatomic:
* \f[
* \frac{R_s \theta_{v,s}}{e^{\theta_{v,s}/T}-1}
* \f]
*
* General Molecules:
* \f[
* \sum_i \frac{R_s \theta_{v,s,i}}{e^{\theta_{v,s,i}/T}-1}
* \f]
*
*/
doublereal IdealGasPhase::cv_vib (const int k, const doublereal T) const
{
/**
* @returns species translational specific heat at constant volume.
*/
doublereal IdealGasPhase::cv_trans() const
{
return 1.5*GasConstant;
}
/**
* @returns species rotational specific heat at constant volume.
*
*/
doublereal IdealGasPhase::cv_rot(double atom) const
{
return std::max(cv_tr(atom) - cv_trans(), 0.);
}
/**
* @returns species vibrational specific heat at
* constant volume.
*
* C^{vib}_{v,s} = \frac{\partial e^{vib}_{v,s} }{\partial T}
*
* The species vibration energy ($e^{vib}_{v,s}$) is:
*
* 0: atom
*
* Diatomic:
* \f[
* \frac{R_s \theta_{v,s}}{e^{\theta_{v,s}/T}-1}
* \f]
*
* General Molecules:
* \f[
* \sum_i \frac{R_s \theta_{v,s,i}}{e^{\theta_{v,s,i}/T}-1}
* \f]
*
*/
doublereal IdealGasPhase::cv_vib(const int k, const doublereal T) const
{
// k is the species number
int dum = 0;
@ -234,18 +237,17 @@ doublereal IdealGasPhase::cv_mole() const
m_spthermo->reportParams(dum,type,c,minTemp,maxTemp,refPressure);
// basic sanity check
if(type != 111)
{
throw CanteraError("Error in IdealGasPhase.cpp",
"cv_vib only supported for StatMech!. \n\n");
// basic sanity check
if (type != 111) {
throw CanteraError("Error in IdealGasPhase.cpp",
"cv_vib only supported for StatMech!. \n\n");
}
}
// see reportParameters for specific details
return c[4];
}
}
// Mechanical Equation of State ----------------------------
// Chemical Potentials and Activities ----------------------

8
src/thermo/Phase.cpp
View file

@ -721,7 +721,7 @@ void Phase::addUniqueElement(const std::string& symbol, doublereal weight,
} else {
if (m_atomicWeights[i] != weight) {
throw CanteraError("AddUniqueElement",
"Duplicate Elements (" + symbol + ") have different weights");
"Duplicate Elements (" + symbol + ") have different weights");
}
}
}
@ -756,7 +756,7 @@ void Phase::addElementsFromXML(const XML_Node& phase)
// get the declared element names
if (! phase.hasChild("elementArray")) {
throw CanteraError("Elements::addElementsFromXML",
"phase xml node doesn't have \"elementArray\" XML Node");
"phase xml node doesn't have \"elementArray\" XML Node");
}
XML_Node& elements = phase.child("elementArray");
vector<string> enames;
@ -865,8 +865,8 @@ void Phase::addSpecies(const std::string& name, const doublereal* comp,
if (fabs(charge + ecomp) > 0.001) {
if (ecomp != 0.0) {
throw CanteraError("Phase::addSpecies",
"Input charge and element E compositions differ "
"for species " + name);
"Input charge and element E compositions differ "
"for species " + name);
} else {
// Just fix up the element E composition based on the input
// species charge

113
src/thermo/SpeciesThermoFactory.cpp
View file

@ -645,52 +645,52 @@ static void installNasa9ThermoFromXML(std::string speciesName,
}
}
/**
/**
* Install a stat mech based property solver
* for species k into a SpeciesThermo instance.
*/
static void installStatMechThermoFromXML(std::string speciesName,
SpeciesThermo& sp, int k,
const std::vector<XML_Node*>& tp)
{
const XML_Node * fptr = tp[0];
int nRegTmp = tp.size();
int nRegions = 0;
vector_fp cPoly;
StatMech *np_ptr = 0;
std::vector<StatMech *> regionPtrs;
doublereal tmin, tmax, pref = OneAtm;
SpeciesThermo& sp, int k,
const std::vector<XML_Node*>& tp)
{
const XML_Node* fptr = tp[0];
int nRegTmp = tp.size();
int nRegions = 0;
vector_fp cPoly;
StatMech* np_ptr = 0;
std::vector<StatMech*> regionPtrs;
doublereal tmin, tmax, pref = OneAtm;
// Loop over all of the possible temperature regions
for (int i = 0; i < nRegTmp; i++) {
fptr = tp[i];
if (fptr) {
if (fptr->name() == "StatMech") {
if (fptr->hasChild("floatArray")) {
// Loop over all of the possible temperature regions
for (int i = 0; i < nRegTmp; i++) {
fptr = tp[i];
if (fptr) {
if (fptr->name() == "StatMech") {
if (fptr->hasChild("floatArray")) {
tmin = fpValue((*fptr)["Tmin"]);
tmax = fpValue((*fptr)["Tmax"]);
if ((*fptr).hasAttrib("P0")) {
pref = fpValue((*fptr)["P0"]);
}
if ((*fptr).hasAttrib("Pref")) {
pref = fpValue((*fptr)["Pref"]);
}
tmin = fpValue((*fptr)["Tmin"]);
tmax = fpValue((*fptr)["Tmax"]);
if ((*fptr).hasAttrib("P0")) {
pref = fpValue((*fptr)["P0"]);
}
if ((*fptr).hasAttrib("Pref")) {
pref = fpValue((*fptr)["Pref"]);
}
getFloatArray(fptr->child("floatArray"), cPoly, false);
if (cPoly.size() != 0) {
throw CanteraError("installStatMechThermoFromXML",
"Expected no coeff: this is not a polynomial representation");
}
}
}
getFloatArray(fptr->child("floatArray"), cPoly, false);
if (cPoly.size() != 0) {
throw CanteraError("installStatMechThermoFromXML",
"Expected no coeff: this is not a polynomial representation");
}
}
}
}
}
}
// set properties
tmin = 0.1;
vector_fp coeffs(1);
coeffs[0] = 0.0;
(&sp)->install(speciesName, k, STAT, &coeffs[0], tmin, tmax, pref);
// set properties
tmin = 0.1;
vector_fp coeffs(1);
coeffs[0] = 0.0;
(&sp)->install(speciesName, k, STAT, &coeffs[0], tmin, tmax, pref);
}
//! Install a Adsorbate polynomial thermodynamic property parameterization for species k into a SpeciesThermo instance.
@ -794,15 +794,12 @@ void SpeciesThermoFactory::installThermoForSpecies
} else if (f->name() == "Mu0") {
installMu0ThermoFromXML(speciesNode["name"], spthermo, k, f);
} else if (f->name() == "NASA9") {
installNasa9ThermoFromXML(speciesNode["name"], spthermo, k, tp);
}
else if (f->name() == "StatMech") {
installStatMechThermoFromXML(speciesNode["name"], spthermo, k, tp);
}
else if (f->name() == "adsorbate") {
installNasa9ThermoFromXML(speciesNode["name"], spthermo, k, tp);
} else if (f->name() == "StatMech") {
installStatMechThermoFromXML(speciesNode["name"], spthermo, k, tp);
} else if (f->name() == "adsorbate") {
installAdsorbateThermoFromXML(speciesNode["name"], spthermo, k, *f);
}
else {
} else {
throw UnknownSpeciesThermoModel("installThermoForSpecies",
speciesNode["name"], f->name());
}
@ -813,11 +810,9 @@ void SpeciesThermoFactory::installThermoForSpecies
installNasaThermoFromXML(speciesNode["name"], spthermo, k, f0, f1);
} else if (f0->name() == "Shomate" && f1->name() == "Shomate") {
installShomateThermoFromXML(speciesNode["name"], spthermo, k, f0, f1);
}
else if (f0->name() == "StatMech") {
installStatMechThermoFromXML(speciesNode["name"], spthermo, k, tp);
}
else if (f0->name() == "NASA9" && f1->name() == "NASA9") {
} else if (f0->name() == "StatMech") {
installStatMechThermoFromXML(speciesNode["name"], spthermo, k, tp);
} else if (f0->name() == "NASA9" && f1->name() == "NASA9") {
installNasa9ThermoFromXML(speciesNode["name"], spthermo, k, tp);
} else {
throw UnknownSpeciesThermoModel("installThermoForSpecies", speciesNode["name"],
@ -827,17 +822,15 @@ void SpeciesThermoFactory::installThermoForSpecies
const XML_Node* f0 = tp[0];
if (f0->name() == "NASA9") {
installNasa9ThermoFromXML(speciesNode["name"], spthermo, k, tp);
}
else if (f0->name() == "StatMech") {
installStatMechThermoFromXML(speciesNode["name"], spthermo, k, tp);
}
else {
throw UnknownSpeciesThermoModel("installThermoForSpecies", speciesNode["name"],
"multiple");
} else if (f0->name() == "StatMech") {
installStatMechThermoFromXML(speciesNode["name"], spthermo, k, tp);
} else {
throw UnknownSpeciesThermoModel("installThermoForSpecies", speciesNode["name"],
"multiple");
}
} else {
throw UnknownSpeciesThermoModel("installThermoForSpecies", speciesNode["name"],
"multiple");
throw UnknownSpeciesThermoModel("installThermoForSpecies", speciesNode["name"],
"multiple");
}
}
}

659
src/thermo/StatMech.cpp
View file

@ -1,208 +1,212 @@
/**
* @file StatMech.cpp
* \link Cantera::SpeciesThermoInterpType SpeciesThermoInterpType\endlink
* \link Cantera::SpeciesThermoInterpType SpeciesThermoInterpType\endlink
*/
/* $Author: hkmoffa $
* $Revision: 279 $
* $Date: 2009-12-05 13:08:43 -0600 (Sat, 05 Dec 2009) $
*/
// Copyright 2007 Sandia National Laboratories
#include "cantera/thermo/StatMech.h"
#include <vector>
#include <map>
namespace Cantera
namespace Cantera
{
// Statistical mechanics
/*
* @ingroup spthermo
*/
//! Empty constructor
StatMech::StatMech()
: m_lowT(0.1), m_highT (1.0),
m_Pref(1.0E5), m_index (0) {}
// Statistical mechanics
/*
* @ingroup spthermo
*/
//! Empty constructor
StatMech::StatMech()
: m_lowT(0.1), m_highT(1.0),
m_Pref(1.0E5), m_index(0) {}
// constructor used in templated instantiations
/*
* @param n Species index
* @param tlow Minimum temperature
* @param thigh Maximum temperature
* @param pref reference pressure (Pa).
* @param coeffs Vector of coefficients used to set the
* parameters for the standard state.
*/
StatMech::StatMech(int n, doublereal tlow, doublereal thigh,
doublereal pref,
const doublereal* coeffs,
std::string my_name) :
m_lowT (tlow),
m_highT (thigh),
m_Pref (pref),
m_index (n),
sp_name (my_name)
{
// constructor used in templated instantiations
/*
* @param n Species index
* @param tlow Minimum temperature
* @param thigh Maximum temperature
* @param pref reference pressure (Pa).
* @param coeffs Vector of coefficients used to set the
* parameters for the standard state.
*/
StatMech::StatMech(int n, doublereal tlow, doublereal thigh,
doublereal pref,
const doublereal* coeffs,
std::string my_name) :
m_lowT(tlow),
m_highT(thigh),
m_Pref(pref),
m_index(n),
sp_name(my_name)
{
// should error on zero -- cannot take ln(0)
if(m_lowT <= 0.0){
throw CanteraError("Error in StatMech.cpp",
" Cannot take 0 tmin as input. \n\n");
}
if (m_lowT <= 0.0) {
throw CanteraError("Error in StatMech.cpp",
" Cannot take 0 tmin as input. \n\n");
}
buildmap();
}
}
// copy constructor
/*
* @param b object to be copied
*/
StatMech::StatMech(const StatMech& b) :
m_lowT (b.m_lowT),
m_highT (b.m_highT),
m_Pref (b.m_Pref),
m_index (b.m_index)
{
// copy constructor
/*
* @param b object to be copied
*/
StatMech::StatMech(const StatMech& b) :
m_lowT(b.m_lowT),
m_highT(b.m_highT),
m_Pref(b.m_Pref),
m_index(b.m_index)
{
}
}
// assignment operator
/*
* @param b object to be copied
*/
StatMech& StatMech::operator=(const StatMech& b) {
// assignment operator
/*
* @param b object to be copied
*/
StatMech& StatMech::operator=(const StatMech& b)
{
if (&b != this) {
m_lowT = b.m_lowT;
m_highT = b.m_highT;
m_Pref = b.m_Pref;
m_index = b.m_index;
m_lowT = b.m_lowT;
m_highT = b.m_highT;
m_Pref = b.m_Pref;
m_index = b.m_index;
}
return *this;
}
}
// Destructor
StatMech::~StatMech() {
}
// Destructor
StatMech::~StatMech()
{
}
// duplicator
SpeciesThermoInterpType *
StatMech::duplMyselfAsSpeciesThermoInterpType() const {
// duplicator
SpeciesThermoInterpType*
StatMech::duplMyselfAsSpeciesThermoInterpType() const
{
StatMech* np = new StatMech(*this);
return (SpeciesThermoInterpType *) np;
}
return (SpeciesThermoInterpType*) np;
}
// Returns the minimum temperature that the thermo
// parameterization is valid
doublereal StatMech::minTemp() const
{
return m_lowT;
}
// Returns the minimum temperature that the thermo
// parameterization is valid
doublereal StatMech::minTemp() const
{
return m_lowT;
}
// Returns the maximum temperature that the thermo
// parameterization is valid
doublereal StatMech::maxTemp() const {
// Returns the maximum temperature that the thermo
// parameterization is valid
doublereal StatMech::maxTemp() const
{
return m_highT;
}
}
// Returns the reference pressure (Pa)
doublereal StatMech::refPressure() const { return m_Pref; }
// Returns the reference pressure (Pa)
doublereal StatMech::refPressure() const
{
return m_Pref;
}
// Returns an integer representing the type of parameterization
int StatMech::reportType() const {
// Returns an integer representing the type of parameterization
int StatMech::reportType() const
{
return STAT;
}
// Returns an integer representing the species index
size_t StatMech::speciesIndex() const {
return m_index;
}
}
int StatMech::buildmap()
{
// Returns an integer representing the species index
size_t StatMech::speciesIndex() const
{
return m_index;
}
int StatMech::buildmap()
{
// build vector of strings
std::vector<std::string> SS;
// now just iterate over name map to place each
// string in a key
SS.push_back("Air");
SS.push_back("CPAir");
SS.push_back("Ar" );
SS.push_back("Ar+" );
SS.push_back("C" );
SS.push_back("C+" );
SS.push_back("C2" );
SS.push_back("C2H" );
SS.push_back("C2H2" );
SS.push_back("C3" );
SS.push_back("CF" );
SS.push_back("CF2" );
SS.push_back("CF3" );
SS.push_back("CF4" );
SS.push_back("CH" );
SS.push_back("CH2" );
SS.push_back("CH3" );
SS.push_back("CH4" );
SS.push_back("Cl" );
SS.push_back("Cl2" );
SS.push_back("CN" );
SS.push_back("CN+" );
SS.push_back("CO" );
SS.push_back("CO+" );
SS.push_back("CO2" );
SS.push_back("F" );
SS.push_back("F2" );
SS.push_back("H" );
SS.push_back("H+" );
SS.push_back("H2" );
SS.push_back("H2+" );
SS.push_back("H2O" );
SS.push_back("HCl" );
SS.push_back("HCN" );
SS.push_back("He" );
SS.push_back("He+" );
SS.push_back("N" );
SS.push_back("N+" );
SS.push_back("N2" );
SS.push_back("CPN2" );
SS.push_back("N2+" );
SS.push_back("Ne" );
SS.push_back("NCO" );
SS.push_back("NH" );
SS.push_back("NH+" );
SS.push_back("NH2" );
SS.push_back("NH3" );
SS.push_back("NO" );
SS.push_back("NO+" );
SS.push_back("NO2" );
SS.push_back("O" );
SS.push_back("O+" );
SS.push_back("O2" );
SS.push_back("O2+" );
SS.push_back("OH" );
SS.push_back("Si" );
SS.push_back("SiO" );
SS.push_back("e");
SS.push_back("Ar");
SS.push_back("Ar+");
SS.push_back("C");
SS.push_back("C+");
SS.push_back("C2");
SS.push_back("C2H");
SS.push_back("C2H2");
SS.push_back("C3");
SS.push_back("CF");
SS.push_back("CF2");
SS.push_back("CF3");
SS.push_back("CF4");
SS.push_back("CH");
SS.push_back("CH2");
SS.push_back("CH3");
SS.push_back("CH4");
SS.push_back("Cl");
SS.push_back("Cl2");
SS.push_back("CN");
SS.push_back("CN+");
SS.push_back("CO");
SS.push_back("CO+");
SS.push_back("CO2");
SS.push_back("F");
SS.push_back("F2");
SS.push_back("H");
SS.push_back("H+");
SS.push_back("H2");
SS.push_back("H2+");
SS.push_back("H2O");
SS.push_back("HCl");
SS.push_back("HCN");
SS.push_back("He");
SS.push_back("He+");
SS.push_back("N");
SS.push_back("N+");
SS.push_back("N2");
SS.push_back("CPN2");
SS.push_back("N2+");
SS.push_back("Ne");
SS.push_back("NCO");
SS.push_back("NH");
SS.push_back("NH+");
SS.push_back("NH2");
SS.push_back("NH3");
SS.push_back("NO");
SS.push_back("NO+");
SS.push_back("NO2");
SS.push_back("O");
SS.push_back("O+");
SS.push_back("O2");
SS.push_back("O2+");
SS.push_back("OH");
SS.push_back("Si");
SS.push_back("SiO");
SS.push_back("e");
// now place each species in a map
int ii;
for(ii=0; ii < SS.size(); ii++)
{
name_map[SS[ii]]=(new species);
for (ii=0; ii < SS.size(); ii++) {
name_map[SS[ii]]=(new species);
// init to crazy defaults
name_map[SS[ii]]->nvib = -1;
name_map[SS[ii]]->cfs = -1;
name_map[SS[ii]]->mol_weight = -1;
// init to crazy defaults
name_map[SS[ii]]->nvib = -1;
name_map[SS[ii]]->cfs = -1;
name_map[SS[ii]]->mol_weight = -1;
name_map[SS[ii]]->theta[0] =0.0;
name_map[SS[ii]]->theta[1] =0.0;
name_map[SS[ii]]->theta[2] =0.0;
name_map[SS[ii]]->theta[3] =0.0;
name_map[SS[ii]]->theta[4] =0.0;
}
name_map[SS[ii]]->theta[0] =0.0;
name_map[SS[ii]]->theta[1] =0.0;
name_map[SS[ii]]->theta[2] =0.0;
name_map[SS[ii]]->theta[3] =0.0;
name_map[SS[ii]]->theta[4] =0.0;
}
// now set all species information
@ -220,12 +224,12 @@ namespace Cantera
name_map["Ar"]->cfs = 1.5;
name_map["Ar"]->mol_weight=39.944;
name_map["Ar"]->nvib=0;
// build Ar+
name_map["Ar+"]->cfs = 1.5;
name_map["Ar+"]->mol_weight=39.94345;
name_map["Ar+"]->nvib=0;
// build C
name_map["C"]->cfs = 1.5;
name_map["C"]->mol_weight=12.011;
@ -235,7 +239,7 @@ namespace Cantera
name_map["C+"]->cfs = 1.5;
name_map["C+"]->mol_weight=12.01045;
name_map["C+"]->nvib=0;
// C2
name_map["C2"]->cfs=2.5;
name_map["C2"]->mol_weight=24.022;
@ -322,7 +326,7 @@ namespace Cantera
name_map["CH3"]->theta[1]=8.73370e+02;
name_map["CH3"]->theta[2]=4.54960e+03;
name_map["CH3"]->theta[3]=2.01150e+03;
// CH4
name_map["CH4"]->cfs=3;
name_map["CH4"]->mol_weight=16.04300;
@ -570,88 +574,79 @@ namespace Cantera
name_map["e"]->nvib=0;
int dum = 0;
for(ii=0; ii < SS.size(); ii++)
{
// check nvib was initalized for all species
if(name_map[SS[ii]]->nvib == -1)
{
std::cout << name_map[SS[ii]]->nvib << std::endl;
throw CanteraError("Error in StatMech.cpp",
"nvib not initialized!. \n\n");
for (ii=0; ii < SS.size(); ii++) {
// check nvib was initalized for all species
if (name_map[SS[ii]]->nvib == -1) {
std::cout << name_map[SS[ii]]->nvib << std::endl;
throw CanteraError("Error in StatMech.cpp",
"nvib not initialized!. \n\n");
}
else
{
// check that theta is initalized
for(int i=0;i<name_map[SS[ii]]->nvib;i++)
{
if(name_map[SS[ii]]->theta[i] <= 0.0)
{
throw CanteraError("Error in StatMech.cpp",
"theta not initalized!. \n\n");
}
}
} else {
// check that theta is initalized
for (int i=0; i<name_map[SS[ii]]->nvib; i++) {
if (name_map[SS[ii]]->theta[i] <= 0.0) {
throw CanteraError("Error in StatMech.cpp",
"theta not initalized!. \n\n");
}
}
// check that no non-zero theta exist
// for any theta larger than nvib!
for(int i=name_map[SS[ii]]->nvib;i<5;i++)
{
if(name_map[SS[ii]]->theta[i] != 0.0)
{
std::string err = "bad theta value for "+SS[ii]+"\n";
throw CanteraError("StatMech.cpp",err);
}
} // done with for loop
}
// check that no non-zero theta exist
// for any theta larger than nvib!
for (int i=name_map[SS[ii]]->nvib; i<5; i++) {
if (name_map[SS[ii]]->theta[i] != 0.0) {
std::string err = "bad theta value for "+SS[ii]+"\n";
throw CanteraError("StatMech.cpp",err);
}
} // done with for loop
}
// check mol weight was initialized for all species
if(name_map[SS[ii]]->mol_weight == -1)
{
std::cout << name_map[SS[ii]]->mol_weight << std::endl;
throw CanteraError("Error in StatMech.cpp",
"mol_weight not initialized!. \n\n");
// check mol weight was initialized for all species
if (name_map[SS[ii]]->mol_weight == -1) {
std::cout << name_map[SS[ii]]->mol_weight << std::endl;
throw CanteraError("Error in StatMech.cpp",
"mol_weight not initialized!. \n\n");
}
}
// cfs was initialized for all species
if(name_map[SS[ii]]->cfs == -1)
{
std::cout << name_map[SS[ii]]->cfs << std::endl;
throw CanteraError("Error in StatMech.cpp",
"cfs not initialized!. \n\n");
// cfs was initialized for all species
if (name_map[SS[ii]]->cfs == -1) {
std::cout << name_map[SS[ii]]->cfs << std::endl;
throw CanteraError("Error in StatMech.cpp",
"cfs not initialized!. \n\n");
}
} // done with sanity checks
}
} // done with sanity checks
// mark it zero, dude
return 0;
}
}
// Update the properties for this species
/**
*
* \f[
* \frac{C_p^0(T)}{R} = \frac{C_v^0(T)}{R} + 1
* \f]
*
* Where,
* \f[
* \frac{C_v^0(T)}{R} = \frac{C_v^{tr}(T)}{R} + \frac{C_v^{vib}(T)}{R}
* \f]
*
*
* @param tt vector of temperature polynomials
* @param cp_R Vector of Dimensionless heat capacities.
* (length m_kk).
* @param h_RT Vector of Dimensionless enthalpies.
* (length m_kk).
* @param s_R Vector of Dimensionless entropies.
* (length m_kk).
*/
void StatMech::updateProperties(const doublereal* tt,
doublereal* cp_R, doublereal* h_RT,
doublereal* s_R) const {
// Update the properties for this species
/**
*
* \f[
* \frac{C_p^0(T)}{R} = \frac{C_v^0(T)}{R} + 1
* \f]
*
* Where,
* \f[
* \frac{C_v^0(T)}{R} = \frac{C_v^{tr}(T)}{R} + \frac{C_v^{vib}(T)}{R}
* \f]
*
*
* @param tt vector of temperature polynomials
* @param cp_R Vector of Dimensionless heat capacities.
* (length m_kk).
* @param h_RT Vector of Dimensionless enthalpies.
* (length m_kk).
* @param s_R Vector of Dimensionless entropies.
* (length m_kk).
*/
void StatMech::updateProperties(const doublereal* tt,
doublereal* cp_R, doublereal* h_RT,
doublereal* s_R) const
{
std::map<std::string,species*>::iterator it;
@ -659,97 +654,94 @@ namespace Cantera
species* s;
// pointer to map location of particular species
if(name_map.find(sp_name) != name_map.end())
{
s = name_map.find(sp_name)->second;
}
else
{
//std::cout << sp_name << std::endl;
throw CanteraError("StatMech.cpp",
"species properties not found!. \n\n");
}
if (name_map.find(sp_name) != name_map.end()) {
s = name_map.find(sp_name)->second;
} else {
//std::cout << sp_name << std::endl;
throw CanteraError("StatMech.cpp",
"species properties not found!. \n\n");
}
// translational + rotational specific heat
doublereal ctr = 0.0;
double theta = 0.0;
// 5/2 * R for molecules, 3/2 * R for atoms
ctr += GasConstant * s->cfs;
// vibrational energy
for(int i=0; i< s->nvib; i++)
{
theta = s->theta[i];
ctr += GasConstant * theta * (theta* exp(theta/tt[0])/(tt[0]*tt[0]))/((exp(theta/tt[0])-1) * (exp(theta/tt[0])-1));
}
for (int i=0; i< s->nvib; i++) {
theta = s->theta[i];
ctr += GasConstant * theta * (theta* exp(theta/tt[0])/(tt[0]*tt[0]))/((exp(theta/tt[0])-1) * (exp(theta/tt[0])-1));
}
// Cp = Cv + R
doublereal cpdivR = ctr/GasConstant + 1;
// ACTUNG: fix enthalpy and entropy
// ACTUNG: fix enthalpy and entropy
doublereal hdivRT = 0.0;
doublereal sdivR = 0.0;
// return the computed properties in the location in the output
// return the computed properties in the location in the output
// arrays for this species
cp_R[m_index] = cpdivR;
h_RT[m_index] = hdivRT;
s_R [m_index] = sdivR;
}
}
// Compute the reference-state property of one species
/*
* Given temperature T in K, this method updates the values of
* the non-dimensional heat capacity at constant pressure,
* enthalpy, and entropy, at the reference pressure, Pref
* of one of the species. The species index is used
* to reference into the cp_R, h_RT, and s_R arrays.
*
* Temperature Polynomial:
* tt[0] = t;
* tt[1] = t*t;
* tt[2] = t*t*t;
* tt[3] = t*t*t*t;
* tt[4] = 1.0/t;
* tt[5] = 1.0/(t*t);
* tt[6] = std::log(t);
*
* @param temp Temperature (Kelvin)
* @param cp_R Vector of Dimensionless heat capacities.
* (length m_kk).
* @param h_RT Vector of Dimensionless enthalpies.
* (length m_kk).
* @param s_R Vector of Dimensionless entropies.
* (length m_kk).
*/
void StatMech::updatePropertiesTemp(const doublereal temp,
doublereal* cp_R, doublereal* h_RT,
doublereal* s_R) const {
// Compute the reference-state property of one species
/*
* Given temperature T in K, this method updates the values of
* the non-dimensional heat capacity at constant pressure,
* enthalpy, and entropy, at the reference pressure, Pref
* of one of the species. The species index is used
* to reference into the cp_R, h_RT, and s_R arrays.
*
* Temperature Polynomial:
* tt[0] = t;
* tt[1] = t*t;
* tt[2] = t*t*t;
* tt[3] = t*t*t*t;
* tt[4] = 1.0/t;
* tt[5] = 1.0/(t*t);
* tt[6] = std::log(t);
*
* @param temp Temperature (Kelvin)
* @param cp_R Vector of Dimensionless heat capacities.
* (length m_kk).
* @param h_RT Vector of Dimensionless enthalpies.
* (length m_kk).
* @param s_R Vector of Dimensionless entropies.
* (length m_kk).
*/
void StatMech::updatePropertiesTemp(const doublereal temp,
doublereal* cp_R, doublereal* h_RT,
doublereal* s_R) const
{
double tPoly[1];
tPoly[0] = temp;
updateProperties(tPoly, cp_R, h_RT, s_R);
}
}
//This utility function reports back the type of
// parameterization and all of the parameters for the
// species, index.
/*
* All parameters are output variables
*
* @param n Species index
* @param type Integer type of the standard type
* @param tlow output - Minimum temperature
* @param thigh output - Maximum temperature
* @param pref output - reference pressure (Pa).
* @param coeffs Vector of species state data
*/
void StatMech::reportParameters(size_t &n, int &type,
doublereal &tlow, doublereal &thigh,
doublereal &pref,
doublereal* const coeffs) const
{
//This utility function reports back the type of
// parameterization and all of the parameters for the
// species, index.
/*
* All parameters are output variables
*
* @param n Species index
* @param type Integer type of the standard type
* @param tlow output - Minimum temperature
* @param thigh output - Maximum temperature
* @param pref output - reference pressure (Pa).
* @param coeffs Vector of species state data
*/
void StatMech::reportParameters(size_t& n, int& type,
doublereal& tlow, doublereal& thigh,
doublereal& pref,
doublereal* const coeffs) const
{
species* s;
n = m_index;
@ -757,55 +749,50 @@ namespace Cantera
tlow = m_lowT;
thigh = m_highT;
pref = m_Pref;
for (int i = 0; i < 9; i++)
{
coeffs[i] = 0.0;
}
for (int i = 0; i < 9; i++) {
coeffs[i] = 0.0;
}
doublereal temp = coeffs[0];
coeffs[1] = m_lowT;
coeffs[2] = m_highT;
// get species name, to gather species properties
// pointer to map location of particular species
if(name_map.find(sp_name) != name_map.end())
{
s = name_map.find(sp_name)->second;
}
else
{
//std::cout << sp_name << std::endl;
throw CanteraError("StatMech.cpp",
"species properties not found!. \n\n");
}
if (name_map.find(sp_name) != name_map.end()) {
s = name_map.find(sp_name)->second;
} else {
//std::cout << sp_name << std::endl;
throw CanteraError("StatMech.cpp",
"species properties not found!. \n\n");
}
double theta = 0.0;
doublereal cvib = 0;
// vibrational energy
for(int i=0; i< s->nvib; i++)
{
theta = s->theta[i];
cvib += GasConstant * theta * (theta* exp(theta/temp)/(temp*temp))/((exp(theta/temp)-1) * (exp(theta/temp)-1));
}
for (int i=0; i< s->nvib; i++) {
theta = s->theta[i];
cvib += GasConstant * theta * (theta* exp(theta/temp)/(temp*temp))/((exp(theta/temp)-1) * (exp(theta/temp)-1));
}
// load vibrational energy
coeffs[3] = GasConstant * s->cfs;
coeffs[4] = cvib;
}
}
// Modify parameters for the standard state
/*
* @param coeffs Vector of coefficients used to set the
* parameters for the standard state.
*/
void StatMech::modifyParameters(doublereal* coeffs)
{
// Modify parameters for the standard state
/*
* @param coeffs Vector of coefficients used to set the
* parameters for the standard state.
*/
void StatMech::modifyParameters(doublereal* coeffs)
{
}
}
}

9
src/thermo/ThermoFactory.cpp
View file

@ -249,16 +249,13 @@ ThermoPhase* newPhase(XML_Node& xmlphase)
ThermoPhase* t = newThermoPhase(model);
if (model == "singing cows") {
throw CanteraError(" newPhase", "Cows don't sing");
}
else if (model == "HMW") {
} else if (model == "HMW") {
HMWSoln* p = dynamic_cast<HMWSoln*>(t);
p->constructPhaseXML(xmlphase,"");
}
else if (model == "IonsFromNeutralMolecule") {
} else if (model == "IonsFromNeutralMolecule") {
IonsFromNeutralVPSSTP* p = dynamic_cast<IonsFromNeutralVPSSTP*>(t);
p->constructPhaseXML(xmlphase,"");
}
else {
} else {
importPhase(xmlphase, t);
}
return t;

2
src/thermo/WaterProps.cpp
View file

@ -294,7 +294,7 @@ doublereal WaterProps::ADebye(doublereal T, doublereal P_input, int ifunc)
doublereal dw = density_IAPWS(T, P);
doublereal tmp = sqrt(2.0 * Avogadro * dw / 1000.);
doublereal tmp2 = ElectronCharge * ElectronCharge * Avogadro /
(epsilon * GasConstant * T);
(epsilon * GasConstant * T);
doublereal tmp3 = tmp2 * sqrt(tmp2);
doublereal A_Debye = tmp * tmp3 / (8.0 * Pi);

2
src/tpx/Sub.cpp
View file

@ -687,7 +687,7 @@ void Substance::set_TPp(double Temp, double Pressure)
// loop
while (P_here = Pp(),
fabs(Pressure - P_here) >= ErrP*Pressure || LoopCount == 0) {
fabs(Pressure - P_here) >= ErrP* Pressure || LoopCount == 0) {
if (P_here < 0.0) {
BracketSlope(Pressure);
} else {

6
src/transport/GasTransport.cpp
View file

@ -1,7 +1,8 @@
#include "cantera/transport/GasTransport.h"
#include "cantera/transport/TransportParams.h"
namespace Cantera {
namespace Cantera
{
GasTransport::GasTransport(ThermoPhase* thermo) :
Transport(thermo),
@ -135,7 +136,8 @@ bool GasTransport::initGas(GasTransportParams& tr)
return true;
}
void GasTransport::update_T(void) {
void GasTransport::update_T(void)
{
double T = m_thermo->temperature();
if (T == m_temp) {
return;

757
src/transport/PecosTransport.cpp
View file

File diff suppressed because it is too large Load diff

8
src/transport/TransportFactory.cpp
View file

@ -373,7 +373,7 @@ Transport* TransportFactory::newTransport(std::string transportModel,
tr = new MixTransport;
initTransport(tr, phase, CK_Mode, log_level);
break;
// adding pecos transport model 2/13/12
// adding pecos transport model 2/13/12
case cPecosTransport:
tr = new PecosTransport;
initTransport(tr, phase, 0, log_level);
@ -712,8 +712,8 @@ void TransportFactory::initLiquidTransport(Transport* tran,
}
void TransportFactory::fitCollisionIntegrals(ostream& logfile,
GasTransportParams& tr,
MMCollisionInt& integrals)
GasTransportParams& tr,
MMCollisionInt& integrals)
{
vector_fp::iterator dptr;
doublereal dstar;
@ -1145,7 +1145,7 @@ void TransportFactory::getLiquidInteractionsTransportData(const XML_Node& transp
*********************************************************/
void TransportFactory::fitProperties(GasTransportParams& tr,
MMCollisionInt& integrals, std::ostream& logfile)
MMCollisionInt& integrals, std::ostream& logfile)
{
doublereal tstar;
int ndeg = 0;

6
test_problems/cxx_ex/runtest
View file

@ -1,7 +1,5 @@
#!/bin/sh
#
# $Id: runtest,v 1.8 2006/08/14 19:32:55 hkmoffa Exp $
#
temp_success="1"
/bin/rm -f eq1.csv tr1.csv tr2.csv kin1.csv kin2.csv \
kin1_blessed_tmp.csv kin2_blessed_tmp.csv
@ -115,7 +113,7 @@ fi
#
cp kin1_blessed.csv kin1_blessed_tmp.csv
if test x"$machType" = "xcygwin" ; then
/bin/cp kin1_blessed_win.csv kin1_blessed_tmp.csv
/bin/cp kin1_blessed_win.csv kin1_blessed_tmp.csv
fi
$CANTERA_BIN/csvdiff -r 3.0E-3 kin1.csv kin1_blessed_tmp.csv > kin1_test.out
@ -150,7 +148,7 @@ fi
#
cp kin2_blessed.csv kin2_blessed_tmp.csv
if test x"$machType" = "xcygwin" ; then
/bin/cp kin2_blessed_win.csv kin2_blessed_tmp.csv
/bin/cp kin2_blessed_win.csv kin2_blessed_tmp.csv
fi
$CANTERA_BIN/csvdiff kin2.csv kin2_blessed_tmp.csv > kin2_test.out