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Changes to exit() and additions of cstdlib

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This commit is contained in:
Harry Moffat 2008-12-17 17:01:29 +00:00
parent 44598112f8
commit e7e02ffc5e
8 changed files with 268 additions and 73 deletions
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25
Cantera/src/thermo/DebyeHuckel.cpp
View file

@ -26,6 +26,7 @@
#include "WaterProps.h"
#include "PDSS_Water.h"
#include <cstring>
#include <cstdlib>
using namespace std;
@ -997,11 +998,11 @@ namespace Cantera {
if (formString == "unity") {
m_formGC = 0;
printf("exit standardConc = unity not done\n");
exit(-1);
exit(EXIT_FAILURE);
} else if (formString == "molar_volume") {
m_formGC = 1;
printf("exit standardConc = molar_volume not done\n");
exit(-1);
exit(EXIT_FAILURE);
} else if (formString == "solvent_volume") {
m_formGC = 2;
} else {
@ -1113,11 +1114,11 @@ namespace Cantera {
if (formString == "unity") {
m_formGC = 0;
printf("exit standardConc = unity not done\n");
exit(-1);
exit(EXIT_FAILURE);
} else if (formString == "molar_volume") {
m_formGC = 1;
printf("exit standardConc = molar_volume not done\n");
exit(-1);
exit(EXIT_FAILURE);
} else if (formString == "solvent_volume") {
m_formGC = 2;
} else {
@ -1682,7 +1683,7 @@ namespace Cantera {
break;
default:
printf("shouldn't be here\n");
exit(-1);
exit(EXIT_FAILURE);
}
return A;
}
@ -1716,7 +1717,7 @@ namespace Cantera {
break;
default:
printf("shouldn't be here\n");
exit(-1);
exit(EXIT_FAILURE);
}
return dAdT;
}
@ -1750,7 +1751,7 @@ namespace Cantera {
break;
default:
printf("shouldn't be here\n");
exit(-1);
exit(EXIT_FAILURE);
}
return d2AdT2;
}
@ -1784,7 +1785,7 @@ namespace Cantera {
break;
default:
printf("shouldn't be here\n");
exit(-1);
exit(EXIT_FAILURE);
}
return dAdP;
}
@ -2176,7 +2177,7 @@ namespace Cantera {
default:
printf("ERROR\n");
exit(-1);
exit(EXIT_FAILURE);
}
/*
* Above, we calculated the ln(activitySolvent). Translate that
@ -2321,7 +2322,7 @@ namespace Cantera {
default:
printf("ERROR\n");
exit(-1);
exit(EXIT_FAILURE);
break;
}
@ -2458,7 +2459,7 @@ namespace Cantera {
default:
printf("ERROR\n");
exit(-1);
exit(EXIT_FAILURE);
break;
}
}
@ -2596,7 +2597,7 @@ namespace Cantera {
default:
printf("ERROR\n");
exit(-1);
exit(EXIT_FAILURE);
break;
}
}

41
Cantera/src/thermo/HMWSoln.cpp
View file

@ -29,7 +29,8 @@
#include "ThermoFactory.h"
#include "WaterProps.h"
#include "PDSS_Water.h"
#include <math.h>
#include <cmath>
#include <cstdlib>
namespace Cantera {
@ -389,7 +390,7 @@ namespace Cantera {
{
if (testProb != 1) {
printf("unknown test problem\n");
std::exit(-1);
exit(EXIT_FAILURE);
}
constructPhaseFile("HMW_NaCl.xml", "");
@ -1324,7 +1325,7 @@ namespace Cantera {
break;
default:
printf("shouldn't be here\n");
std::exit(-1);
exit(EXIT_FAILURE);
}
return A;
}
@ -1359,7 +1360,7 @@ namespace Cantera {
break;
default:
printf("shouldn't be here\n");
std::exit(-1);
exit(EXIT_FAILURE);
}
return dAdT;
}
@ -1393,7 +1394,7 @@ namespace Cantera {
break;
default:
printf("shouldn't be here\n");
std::exit(-1);
exit(EXIT_FAILURE);
}
return dAdP;
}
@ -1500,7 +1501,7 @@ namespace Cantera {
break;
default:
printf("shouldn't be here\n");
std::exit(-1);
exit(EXIT_FAILURE);
}
return d2AdT2;
}
@ -2175,7 +2176,7 @@ namespace Cantera {
*/
if (m_indexSolvent != 0) {
printf("Wrong index solvent value!\n");
std::exit(-1);
exit(EXIT_FAILURE);
}
#ifdef DEBUG_MODE
@ -2979,7 +2980,7 @@ namespace Cantera {
if (j == (m_kk-1)) {
// we should never reach this step
printf("logic error 1 in Step 9 of hmw_act");
std::exit(1);
exit(EXIT_FAILURE);
}
if (charge[k] > 0.0) {
/*
@ -3009,7 +3010,7 @@ namespace Cantera {
if (j == m_kk-1) {
// we should never reach this step
printf("logic error 2 in Step 9 of hmw_act");
std::exit(1);
exit(EXIT_FAILURE);
}
if (charge[k] < 0) {
/*
@ -3149,7 +3150,7 @@ namespace Cantera {
#endif
if (m_indexSolvent != 0) {
printf("Wrong index solvent value!\n");
std::exit(-1);
exit(EXIT_FAILURE);
}
double d_wateract_dT;
@ -3787,7 +3788,7 @@ namespace Cantera {
if (j == (m_kk-1)) {
// we should never reach this step
printf("logic error 1 in Step 9 of hmw_act");
std::exit(1);
exit(EXIT_FAILURE);
}
if (charge[k] > 0.0) {
/*
@ -3817,7 +3818,7 @@ namespace Cantera {
if (j == m_kk-1) {
// we should never reach this step
printf("logic error 2 in Step 9 of hmw_act");
std::exit(1);
exit(EXIT_FAILURE);
}
if (charge[k] < 0) {
/*
@ -3938,7 +3939,7 @@ namespace Cantera {
#endif
if (m_indexSolvent != 0) {
printf("Wrong index solvent value!\n");
std::exit(-1);
exit(EXIT_FAILURE);
}
std::string sni, snj, snk;
@ -4583,7 +4584,7 @@ namespace Cantera {
if (j == (m_kk-1)) {
// we should never reach this step
printf("logic error 1 in Step 9 of hmw_act");
std::exit(1);
exit(EXIT_FAILURE);
}
if (charge[k] > 0.0) {
/*
@ -4613,7 +4614,7 @@ namespace Cantera {
if (j == m_kk-1) {
// we should never reach this step
printf("logic error 2 in Step 9 of hmw_act");
std::exit(1);
exit(EXIT_FAILURE);
}
if (charge[k] < 0) {
/*
@ -4754,7 +4755,7 @@ namespace Cantera {
#endif
if (m_indexSolvent != 0) {
printf("Wrong index solvent value!\n");
std::exit(-1);
exit(EXIT_FAILURE);
}
double d_wateract_dP;
@ -5397,7 +5398,7 @@ namespace Cantera {
if (j == (m_kk-1)) {
// we should never reach this step
printf("logic error 1 in Step 9 of hmw_act");
std::exit(1);
exit(EXIT_FAILURE);
}
if (charge[k] > 0.0) {
/*
@ -5428,7 +5429,7 @@ namespace Cantera {
if (j == m_kk-1) {
// we should never reach this step
printf("logic error 2 in Step 9 of hmw_act");
std::exit(1);
exit(EXIT_FAILURE);
}
if (charge[k] < 0) {
/*
@ -5614,13 +5615,13 @@ namespace Cantera {
#ifdef DEBUG_MODE
if (i > 4 || j > 4) {
printf("we shouldn't be here\n");
std::exit(-1);
exit(EXIT_FAILURE);
}
#endif
if ((i == 0) || (j == 0)) {
printf("ERROR calc_thetas called with one species being neutral\n");
std::exit(-1);
exit(EXIT_FAILURE);
}
/*

6
Cantera/src/thermo/HMWSoln_input.cpp
View file

@ -21,10 +21,10 @@
#include "WaterProps.h"
#include "PDSS_Water.h"
#include <cstring>
#include <cstdlib>
using namespace std;
namespace Cantera {
@ -1011,11 +1011,11 @@ namespace Cantera {
if (formString == "unity") {
m_formGC = 0;
printf("exit standardConc = unity not done\n");
exit(-1);
exit(EXIT_FAILURE);
} else if (formString == "molar_volume") {
m_formGC = 1;
printf("exit standardConc = molar_volume not done\n");
exit(-1);
exit(EXIT_FAILURE);
} else if (formString == "solvent_volume") {
m_formGC = 2;
} else {

118
Cantera/src/thermo/MolalityVPSSTP.cpp
View file

@ -41,6 +41,8 @@ namespace Cantera {
MolalityVPSSTP::MolalityVPSSTP() :
VPStandardStateTP(),
m_indexSolvent(0),
m_pHScalingType(PHSCALE_PITZER),
m_indexCLM(-1),
m_weightSolvent(18.01528),
m_xmolSolventMIN(0.01),
m_Mnaught(18.01528E-3)
@ -62,6 +64,8 @@ namespace Cantera {
MolalityVPSSTP::MolalityVPSSTP(const MolalityVPSSTP &b) :
VPStandardStateTP(),
m_indexSolvent(b.m_indexSolvent),
m_pHScalingType(b.m_pHScalingType),
m_indexCLM(b.m_indexCLM),
m_xmolSolventMIN(b.m_xmolSolventMIN),
m_Mnaught(b.m_Mnaught),
m_molalities(b.m_molalities)
@ -80,6 +84,8 @@ namespace Cantera {
if (&b != this) {
VPStandardStateTP::operator=(b);
m_indexSolvent = b.m_indexSolvent;
m_pHScalingType = b.m_pHScalingType;
m_indexCLM = b.m_indexCLM;
m_weightSolvent = b.m_weightSolvent;
m_xmolSolventMIN = b.m_xmolSolventMIN;
m_Mnaught = b.m_Mnaught;
@ -391,6 +397,24 @@ namespace Cantera {
return cAC_CONVENTION_MOLALITY;
}
void MolalityVPSSTP::getActivityConcentrations(doublereal* c) const {
err("getActivityConcentrations");
}
doublereal MolalityVPSSTP::standardConcentration(int k) const {
err("standardConcentration");
return -1.0;
}
doublereal MolalityVPSSTP::logStandardConc(int k) const {
err("logStandardConc");
return -1.0;
}
void MolalityVPSSTP::getActivities(doublereal* ac) const {
err("getActivities");
}
/*
* Get the array of non-dimensional activity coefficients at
* the current solution temperature, pressure, and
@ -416,7 +440,12 @@ namespace Cantera {
}
}
}
void MolalityVPSSTP::getMolalityActivityCoefficients(doublereal *acMolality) const {
err("getMolalityActivityCoefficients");
}
/*
* osmotic coefficient:
*
@ -452,6 +481,15 @@ namespace Cantera {
return oc;
}
void MolalityVPSSTP::getElectrochemPotentials(doublereal* mu) const {
getChemPotentials(mu);
double ve = Faraday * electricPotential();
for (int k = 0; k < m_kk; k++) {
mu[k] += ve*charge(k);
}
}
/*
* ------------ Partial Molar Properties of the Solution ------------
*/
@ -495,7 +533,12 @@ namespace Cantera {
if (i == 5) uA[5] = 0.0;
}
}
void MolalityVPSSTP::setToEquilState(const doublereal* lambda_RT) {
updateStandardStateThermo();
err("setToEquilState");
}
/*
* Set the thermodynamic state.
*/
@ -561,6 +604,77 @@ namespace Cantera {
setSolvent(0);
}
// Returns the index of the Cl- species.
/*
* The Cl- species is special in the sense that it's single ion
* molalality-based activity coefficient is used in the specification
* of the pH scale for single ions. Therefore, we need to know
* what species index is Cl-. If the species isn't in the species
* list then this routine returns -1, and we can't use the NBS
* pH scale.
*
* Right now we use a restrictive interpretation. The species
* must be named "Cl-". It must consist of exactly one Cl and one E
* atom.
*/
int MolalityVPSSTP::findCLMIndex() const {
int indexCLM = -1;
int eCl = -1;
int eE = -1;
int ne= nElements();
string sn;
for (int e = 0; e < ne; e++) {
sn = elementName(e);
if (sn == "Cl" || sn == "CL") {
eCl = e;
break;
}
}
// We have failed if we can't find the Cl element index
if (eCl == -1) {
return -1;
}
for (int e = 0; e < ne; e++) {
sn = elementName(e);
if (sn == "E" || sn == "e") {
eE = e;
break;
}
}
// We have failed if we can't find the E element index
if (eE == -1) {
return -1;
}
for (int k = 1; k < m_kk; k++) {
doublereal nCl = nAtoms(k, eCl);
if (nCl != 1.0) {
continue;
}
doublereal nE = nAtoms(k, eE);
if (nE != -1.0) {
continue;
}
for (int e = 0; e < ne; e++) {
if (e != eE && e != eCl) {
doublereal nA = nAtoms(k, e);
if (nA != 0.0) {
continue;
}
}
}
sn = speciesName(k);
if (sn != "Cl-" && sn != "CL-") {
continue;
}
indexCLM = k;
break;
}
return indexCLM;
}
// Initialize lengths of local variables after all species have
// been identified.
void MolalityVPSSTP::initLengths() {
m_kk = nSpecies();
m_molalities.resize(m_kk);

139
Cantera/src/thermo/MolalityVPSSTP.h
View file

@ -138,8 +138,8 @@ namespace Cantera {
* return the molality-based quantities. Also all functions which return
* activities return the molality-based activities. The reason for this convention
* has been discussed in supporting memos. However, it's important because the
* term in the equation above is non-trivial. For example it's equal to 2.38 kcal gmol<SUP>-1</SUP>
* for water at 298 K.
* term in the equation above is non-trivial. For example it's equal
* to 2.38 kcal gmol<SUP>-1</SUP> for water at 298 K.
*
*
* In order to prevent a singularity, this class includes the concept of a minimum
@ -222,6 +222,14 @@ namespace Cantera {
virtual int eosType() const { return 0; }
//! Set the pH scale, which determines the scale for single-ion activity
//! coefficients.
/*!
* Single ion activity coefficients are not unique in terms of the
* representing actual measureable quantities.
*/
void setpHScale(const int pHscaleType);
/**
* @}
* @name Molar Thermodynamic Properties
@ -417,9 +425,7 @@ namespace Cantera {
* units depend upon the implementation of the
* reaction rate expressions within the phase.
*/
virtual void getActivityConcentrations(doublereal* c) const {
err("getActivityConcentrations");
}
virtual void getActivityConcentrations(doublereal* c) const;
/**
* The standard concentration \f$ C^0_k \f$ used to normalize
@ -434,10 +440,7 @@ namespace Cantera {
*
* @param k species index. Defaults to zero.
*/
virtual doublereal standardConcentration(int k=0) const {
err("standardConcentration");
return -1.0;
}
virtual doublereal standardConcentration(int k=0) const;
/**
* Returns the natural logarithm of the standard
@ -445,10 +448,7 @@ namespace Cantera {
*
* @param k species index
*/
virtual doublereal logStandardConc(int k=0) const {
err("logStandardConc");
return -1.0;
}
virtual doublereal logStandardConc(int k=0) const;
/**
* Returns the units of the standard and generalized
@ -492,9 +492,7 @@ namespace Cantera {
*
* @param ac Output vector of molality-based activities. Length: m_kk.
*/
virtual void getActivities(doublereal* ac) const {
err("getActivities");
}
virtual void getActivities(doublereal* ac) const;
//! Get the array of non-dimensional activity coefficients at
//! the current solution temperature, pressure, and solution concentration.
@ -540,9 +538,7 @@ namespace Cantera {
* @param acMolality Output vector containing the molality based activity coefficients.
* length: m_kk.
*/
virtual void getMolalityActivityCoefficients(doublereal *acMolality) const {
err("getMolalityActivityCoefficients");
}
virtual void getMolalityActivityCoefficients(doublereal *acMolality) const;
//! Calculate the osmotic coefficient
/*!
@ -576,13 +572,7 @@ namespace Cantera {
* @param mu output vector containing the species electrochemical potentials.
* Length: m_kk.
*/
void getElectrochemPotentials(doublereal* mu) const {
getChemPotentials(mu);
double ve = Faraday * electricPotential();
for (int k = 0; k < m_kk; k++) {
mu[k] += ve*charge(k);
}
}
void getElectrochemPotentials(doublereal* mu) const;
//@}
@ -640,10 +630,7 @@ namespace Cantera {
* @param lambda_RT Input vector containing the dimensionless
* element potentials.
*/
virtual void setToEquilState(const doublereal* lambda_RT) {
updateStandardStateThermo();
err("setToEquilState");
}
virtual void setToEquilState(const doublereal* lambda_RT);
//@}
@ -753,6 +740,23 @@ namespace Cantera {
virtual std::string report(bool show_thermo = true) const;
private:
//! Returns the index of the Cl- species.
/*!
* The Cl- species is special in the sense that it's single ion
* molalality-based activity coefficient is used in the specification
* of the pH scale for single ions. Therefore, we need to know
* what species index is Cl-. If the species isn't in the species
* list then this routine returns -1, and we can't use the NBS
* pH scale.
*
* Right now we use a restrictive interpretation. The species
* must be named "Cl-". It must consist of exactly one Cl and one E
* atom.
*/
virtual int findCLMIndex() const;
//! Initialize lengths of local variables after all species have
//! been identified.
void initLengths();
protected:
@ -763,6 +767,24 @@ namespace Cantera {
*/
int m_indexSolvent;
//! Scaling to be used for output of single-ion species activity
//! coefficients.
/*!
* Index of the species to be used in the single-ion scaling
* law. This is the indentity of the Cl- species for the PHSCALE_NBS
* scaling.
* Either PHSCALE_PITZER or PHSCALE_NBS
*/
int m_pHScalingType;
//! Index of the phScale species
/*!
* Index of the species to be used in the single-ion scaling
* law. This is the indentity of the Cl- species for the PHSCALE_NBS
* scaling
*/
int m_indexCLM;
//! Molecular weight of the Solvent
doublereal m_weightSolvent;
@ -790,11 +812,68 @@ namespace Cantera {
* units are (kg/kmol)
*/
mutable vector_fp m_molalities;
private:
//! Error function
/*!
* Print an error string and exit
*
* @param msg Message to be printed
*/
doublereal err(std::string msg) const;
};
//! Scale to be used for the output of single-ion activity coefficients
//! is that used by Pitzer.
/*!
* This is the internal scale used within the code. One property is that
* the activity coefficients for the cation and anion of a single salt
* will be equal. This scale is the one presumed by the formulation of the
* single-ion activity coefficients described in this report.
*
* Activity coefficients for species k may be altered between scales s1 to s2
* using the following formula
*
* \f[
* ln(\gamma_k^{s2}) = ln(\gamma_k^{s1})
* + \frac{z_k}{z_j} \left( ln(\gamma_j^{s2}) - ln(\gamma_j^{s1}) \right)
* \f]
*
* where j is any one species.
*
*
*/
const int PHSCALE_PITZER = 0;
//! Scale to be used for evaluation of single-ion activity coefficients
//! is that used by the NBS standard for evaluation of the pH variable.
/*!
* This is not the internal scale used within the code.
*
* Activity coefficients for species k may be altered between scales s1 to s2
* using the following formula
*
* \f[
* ln(\gamma_k^{s2}) = ln(\gamma_k^{s1})
* + \frac{z_k}{z_j} \left( ln(\gamma_j^{s2}) - ln(\gamma_j^{s1}) \right)
* \f]
*
* where j is any one species. For the NBS scale, j is equal to the Cl- species
* and
*
* \f[
* ln(\gamma_{Cl-}^{s2}) = \frac{-A_{\phi} \sqrt{I}}{1.0 + 1.5 \sqrt{I}}
* \f]
*
* This is the NBS pH scale, which is used in all conventional pH
* measurements. and is based on the Bates-Guggenheim quations.
*
*/
const int PHSCALE_NBS = 1;
}
#endif

6
Cantera/src/thermo/WaterPropsIAPWS.cpp
View file

@ -16,9 +16,9 @@
#include "WaterPropsIAPWS.h"
#include "ctexceptions.h"
#include "stringUtils.h"
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <cmath>
#include <cstdio>
#include <cstdlib>
/*
* Critical Point values of water in mks units
*/

4
Cantera/src/thermo/WaterPropsIAPWSphi.cpp
View file

@ -14,8 +14,8 @@
#include "WaterPropsIAPWSphi.h"
#include <math.h>
#include <stdio.h>
#include <cmath>
#include <cstdio>
/*
* Critical Point values in mks units: Note, these aren't used in this

2
Cantera/src/thermo/phasereport.cpp
View file

@ -19,7 +19,7 @@
#include "ThermoPhase.h"
#include "PureFluidPhase.h"
#include <stdio.h>
#include <cstdio>
#include "mix_defs.h"
using namespace std;