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Merge namespace VCSnonideal with namespace Cantera

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This commit is contained in:
Ray Speth 2015-05-27 18:27:25 -04:00
parent 5214672ab3
commit 808f088ffd
35 changed files with 140 additions and 182 deletions
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36
include/cantera/equil/vcs_MultiPhaseEquil.h
View file

@ -159,13 +159,6 @@ int vcs_equilibrate_1(MultiPhase& s, int ixy,
int vcs_determine_PhaseStability(MultiPhase& s, int iphase,
double& funcStab, int printLvl, int loglevel);
}
//! Contains classes and functions implementing the VCS multi-phase
//! equilibrium solver.
namespace VCSnonideal
{
//! Translate a MultiPhase object into a VCS_PROB problem definition object
/*!
* @param mphase MultiPhase object that is the source for all of the information
@ -174,8 +167,7 @@ namespace VCSnonideal
* Note, both objects share the underlying ThermoPhase objects. So, neither
* can be const objects.
*/
int vcs_Cantera_to_vprob(Cantera::MultiPhase* mphase,
VCSnonideal::VCS_PROB* vprob);
int vcs_Cantera_to_vprob(MultiPhase* mphase, VCS_PROB* vprob);
//! Translate a MultiPhase information into a VCS_PROB problem definition object
/*!
@ -185,8 +177,7 @@ int vcs_Cantera_to_vprob(Cantera::MultiPhase* mphase,
* @param mphase MultiPhase object that is the source for all of the information
* @param vprob VCS_PROB problem definition that gets all of the information
*/
int vcs_Cantera_update_vprob(Cantera::MultiPhase* mphase,
VCSnonideal::VCS_PROB* vprob);
int vcs_Cantera_update_vprob(MultiPhase* mphase, VCS_PROB* vprob);
//! %Cantera's Interface to the Multiphase chemical equilibrium solver.
/*!
@ -224,7 +215,7 @@ public:
* - 4: Print a table for each iteration
* - 5: Print more than a table for each iteration
*/
vcs_MultiPhaseEquil(Cantera::MultiPhase* mix, int printLvl);
vcs_MultiPhaseEquil(MultiPhase* mix, int printLvl);
virtual ~vcs_MultiPhaseEquil() {}
@ -254,7 +245,7 @@ public:
* @param nu Vector of coefficients for the formation reaction. Length is
* equal to the number of species in the MultiPhase object.
*/
void getStoichVector(size_t rxn, Cantera::vector_fp& nu);
void getStoichVector(size_t rxn, vector_fp& nu);
//! return the number of iterations
int iterations() const {
@ -458,10 +449,8 @@ public:
size_t numElemConstraints() const;
// Friend functions
friend int vcs_Cantera_to_vprob(Cantera::MultiPhase* mphase,
VCSnonideal::VCS_PROB* vprob);
friend int vcs_Cantera_update_vprob(Cantera::MultiPhase* mphase,
VCSnonideal::VCS_PROB* vprob);
friend int vcs_Cantera_to_vprob(MultiPhase* mphase, VCS_PROB* vprob);
friend int vcs_Cantera_update_vprob(MultiPhase* mphase, VCS_PROB* vprob);
protected:
//! Vector that takes into account of the current sorting of the species
@ -472,7 +461,7 @@ protected:
*
* `m_order[korig] = k_sorted`
*/
Cantera::vector_int m_order;
vector_int m_order;
//! Object which contains the problem statement
/*!
@ -483,13 +472,13 @@ protected:
* constraints. All of these make the problem statement different than
* the simple element conservation statement.
*/
VCSnonideal::VCS_PROB m_vprob;
VCS_PROB m_vprob;
//! Pointer to the MultiPhase mixture that will be equilibrated.
/*!
* Equilibrium solutions will be returned via this variable.
*/
Cantera::MultiPhase* m_mix;
MultiPhase* m_mix;
//! Print level from the VCSnonlinear package
/*!
@ -507,7 +496,7 @@ protected:
int m_printLvl;
//! Stoichiometric matrix
Cantera::DenseMatrix m_N;
DenseMatrix m_N;
//! Iteration Count
int m_iter;
@ -516,14 +505,14 @@ protected:
/*!
* This is used to exclude pure-phase species with invalid thermo data
*/
Cantera::vector_int m_species;
vector_int m_species;
//! The object that does all of the equilibration work.
/*!
* VCS_SOLVE will have different ordering for species and element constraints
* than this object or the VCS_PROB object.
*/
VCSnonideal::VCS_SOLVE m_vsolve;
VCS_SOLVE m_vsolve;
};
//! Global hook for turning on and off time printing.
@ -535,4 +524,5 @@ protected:
extern int vcs_timing_print_lvl;
}
#endif

2
include/cantera/equil/vcs_SpeciesProperties.h
View file

@ -5,7 +5,7 @@
#include <vector>
#include <string>
namespace VCSnonideal
namespace Cantera
{
class VCS_SPECIES_THERMO;

20
include/cantera/equil/vcs_VolPhase.h
View file

@ -18,10 +18,6 @@
namespace Cantera
{
class ThermoPhase;
}
namespace VCSnonideal
{
//! Models for the standard state volume of each species
#define VCS_SSVOL_IDEALGAS 0
@ -286,7 +282,7 @@ public:
* j = id of the species mole number
* k = id of the species activity coefficient
*/
void sendToVCS_LnActCoeffJac(Cantera::Array2D& LnACJac_VCS);
void sendToVCS_LnActCoeffJac(Array2D& LnACJac_VCS);
//! Set the pointer for Cantera's ThermoPhase parameter
/*!
@ -296,13 +292,13 @@ public:
* @param tp_ptr Pointer to the ThermoPhase object corresponding
* to this phase.
*/
void setPtrThermoPhase(Cantera::ThermoPhase* tp_ptr);
void setPtrThermoPhase(ThermoPhase* tp_ptr);
//! Return a const ThermoPhase pointer corresponding to this phase
/*!
* @return pointer to the ThermoPhase.
*/
const Cantera::ThermoPhase* ptrThermoPhase() const;
const ThermoPhase* ptrThermoPhase() const;
//! Return the total moles in the phase
/*!
@ -488,14 +484,14 @@ public:
*
* @param tPhase Pointer to the ThermoPhase object
*/
size_t transferElementsFM(const Cantera::ThermoPhase* const tPhase);
size_t transferElementsFM(const ThermoPhase* const tPhase);
//! Get a constant form of the Species Formula Matrix
/*!
* Returns a `double**` pointer such that `fm[e][f]` is the formula
* matrix entry for element `e` for species `k`
*/
const Cantera::Array2D& getFormulaMatrix() const;
const Array2D& getFormulaMatrix() const;
//! Returns the type of the species unknown
/*!
@ -676,7 +672,7 @@ private:
* FormulaMatrix(kspec,j) = Formula Matrix for the species
* Number of elements, j, in the kspec species
*/
Cantera::Array2D m_formulaMatrix;
Array2D m_formulaMatrix;
//! Type of the species unknown
/*!
@ -757,7 +753,7 @@ private:
* If we are using Cantera, this is the pointer to the ThermoPhase
* object. If not, this is null.
*/
Cantera::ThermoPhase* TP_ptr;
ThermoPhase* TP_ptr;
//! Total mols in the phase. units are kmol
double v_totalMoles;
@ -836,7 +832,7 @@ private:
* - j = id of the species mole number
* - k = id of the species activity coefficient
*/
mutable Cantera::Array2D np_dLnActCoeffdMolNumber;
mutable Array2D np_dLnActCoeffdMolNumber;
//! Status
/*!

7
include/cantera/equil/vcs_defs.h
View file

@ -11,9 +11,8 @@
#ifndef VCS_DEFS_H
#define VCS_DEFS_H
namespace VCSnonideal
namespace Cantera
{
/*!
* ERROR CODES
*
@ -377,7 +376,9 @@ namespace VCSnonideal
#define VCS_STATECALC_TMP 3
//@}
}
// namespace alias for backward compatibility
namespace VCSnonideal = Cantera;
#endif

17
include/cantera/equil/vcs_internal.h
View file

@ -12,11 +12,8 @@
#define _VCS_INTERNAL_H
#include "cantera/base/global.h"
namespace VCSnonideal
namespace Cantera
{
using Cantera::npos;
//! Points to the data in a std::vector<> object
#define VCS_DATA_PTR(vvv) (&(vvv[0]))
@ -24,14 +21,14 @@ using Cantera::npos;
/*!
* We can replace this with printf easily
*/
#define plogf Cantera::writelogf
#define plogf writelogf
//! define this Cantera function to replace cout << endl;
/*!
* We use this to place an endl in the log file, and
* ensure that the IO buffers are flushed.
*/
#define plogendl() Cantera::writelogendl()
#define plogendl() writelogendl()
//! Global hook for turning on and off time printing.
/*!
@ -198,10 +195,10 @@ typedef double(*VCS_FUNC_PTR)(double xval, double Vtarget,
* double thetaR = Pi/2.0;
* int printLvl = 4;
*
* iconv = VCSnonideal::vcsUtil_root1d(thetamin, thetamax, maxit,
* funcZero,
* (void *) 0, 0.0, 0,
* &thetaR, printLvl);
* iconv = vcsUtil_root1d(thetamin, thetamax, maxit,
* funcZero,
* (void *) 0, 0.0, 0,
* &thetaR, printLvl);
* printf("theta = %g\n", thetaR);
* double h2Final = calc_h2_farfield(thetaR);
* printf("h2Final = %g\n", h2Final);

4
include/cantera/equil/vcs_prob.h
View file

@ -13,7 +13,7 @@
#include "cantera/base/Array.h"
namespace VCSnonideal
namespace Cantera
{
class vcs_VolPhase;
@ -87,7 +87,7 @@ public:
/*!
* FormulaMatrix(kspec,j) = Number of elements, j, in the kspec species
*/
Cantera::Array2D FormulaMatrix;
Array2D FormulaMatrix;
//! Specifies the species unknown type
/*!

14
include/cantera/equil/vcs_solve.h
View file

@ -1,6 +1,6 @@
/**
* @file vcs_solve.h Header file for the internal object that holds the vcs
* equilibrium problem (see Class \link VCSnonideal::VCS_SOLVE
* equilibrium problem (see Class \link Cantera::VCS_SOLVE
* VCS_SOLVE\endlink and \ref equilfunctions ).
*/
/*
@ -28,7 +28,7 @@
#include "cantera/equil/vcs_internal.h"
#include "cantera/base/Array.h"
namespace VCSnonideal
namespace Cantera
{
/*
* Forward references
@ -1531,7 +1531,7 @@ public:
*
* Both element and species indices are swapped.
*/
Cantera::Array2D m_formulaMatrix;
Array2D m_formulaMatrix;
//! Stoichiometric coefficient matrix for the reaction mechanism expressed in Reduced Canonical Form.
/*!
@ -1549,7 +1549,7 @@ public:
*
* size = nelements0 x nspecies0
*/
Cantera::Array2D m_stoichCoeffRxnMatrix;
Array2D m_stoichCoeffRxnMatrix;
//! Absolute size of the stoichiometric coefficients
/*!
@ -1629,11 +1629,11 @@ public:
/*!
* m_deltaMolNumPhase(iphase,irxn) = k = nc + irxn
*/
Cantera::Array2D m_deltaMolNumPhase;
Array2D m_deltaMolNumPhase;
//! This is 1 if the phase, iphase, participates in the formation reaction
//! irxn, and zero otherwise. PhaseParticipation(iphase,irxn)
Cantera::Array2D m_phaseParticipation;
Array2D m_phaseParticipation;
//! electric potential of the iph phase
std::vector<double> m_phasePhi;
@ -1931,7 +1931,7 @@ public:
* This is a temporary array that gets regenerated every time it's
* needed. It is not swapped wrt species.
*/
Cantera::Array2D m_np_dLnActCoeffdMolNum;
Array2D m_np_dLnActCoeffdMolNum;
//! Molecular weight of each species
/*!

2
include/cantera/equil/vcs_species_thermo.h
View file

@ -11,7 +11,7 @@
#include <cstdlib>
namespace VCSnonideal
namespace Cantera
{
class vcs_VolPhase;

2
src/equil/MultiPhase.cpp
View file

@ -769,7 +769,7 @@ void MultiPhase::equilibrate(const std::string& XY, const std::string& solver,
if (solver == "auto" || solver == "vcs") {
try {
writelog("Trying VCS equilibrium solver\n", log_level);
VCSnonideal::vcs_MultiPhaseEquil eqsolve(this, log_level-1);
vcs_MultiPhaseEquil eqsolve(this, log_level-1);
int ret = eqsolve.equilibrate(ixy, estimate_equil, log_level-1,
rtol, max_steps);
if (ret) {

2
src/equil/vcs_Gibbs.cpp
View file

@ -11,7 +11,7 @@
#include "cantera/equil/vcs_solve.h"
#include "cantera/equil/vcs_VolPhase.h"
namespace VCSnonideal
namespace Cantera
{
double VCS_SOLVE::vcs_Total_Gibbs(double* molesSp, double* chemPot,
double* tPhMoles)

23
src/equil/vcs_MultiPhaseEquil.cpp
View file

@ -20,10 +20,9 @@
#include <cstdio>
using namespace Cantera;
using namespace std;
namespace VCSnonideal
namespace Cantera
{
vcs_MultiPhaseEquil::vcs_MultiPhaseEquil() :
m_vprob(0, 0, 0),
@ -32,7 +31,7 @@ vcs_MultiPhaseEquil::vcs_MultiPhaseEquil() :
{
}
vcs_MultiPhaseEquil::vcs_MultiPhaseEquil(Cantera::MultiPhase* mix, int printLvl) :
vcs_MultiPhaseEquil::vcs_MultiPhaseEquil(MultiPhase* mix, int printLvl) :
m_vprob(mix->nSpecies(), mix->nElements(), mix->nPhases()),
m_mix(0),
m_printLvl(printLvl)
@ -527,7 +526,7 @@ int vcs_MultiPhaseEquil::equilibrate_TP(int estimateEquil,
size_t kGlob = 0;
for (size_t ip = 0; ip < m_vprob.NPhase; ip++) {
double phaseMole = 0.0;
Cantera::ThermoPhase& tref = m_mix->phase(ip);
ThermoPhase& tref = m_mix->phase(ip);
for (size_t k = 0; k < tref.nSpecies(); k++, kGlob++) {
phaseMole += m_vprob.w[kGlob];
}
@ -623,7 +622,7 @@ void vcs_MultiPhaseEquil::reportCSV(const std::string& reportFile)
vol = 0.0;
for (size_t iphase = 0; iphase < nphase; iphase++) {
size_t istart = m_mix->speciesIndex(0, iphase);
Cantera::ThermoPhase& tref = m_mix->phase(iphase);
ThermoPhase& tref = m_mix->phase(iphase);
size_t nSpecies = tref.nSpecies();
VolPM.resize(nSpecies, 0.0);
tref.getPartialMolarVolumes(VCS_DATA_PTR(VolPM));
@ -648,7 +647,7 @@ void vcs_MultiPhaseEquil::reportCSV(const std::string& reportFile)
for (size_t iphase = 0; iphase < nphase; iphase++) {
size_t istart = m_mix->speciesIndex(0, iphase);
Cantera::ThermoPhase& tref = m_mix->phase(iphase);
ThermoPhase& tref = m_mix->phase(iphase);
string phaseName = tref.name();
vcs_VolPhase* volP = m_vprob.VPhaseList[iphase];
double TMolesPhase = volP->totalMoles();
@ -751,8 +750,7 @@ void vcs_MultiPhaseEquil::reportCSV(const std::string& reportFile)
* HKM -> Work on transferring the current value of the voltages into the
* equilibrium problem.
*/
int vcs_Cantera_to_vprob(Cantera::MultiPhase* mphase,
VCSnonideal::VCS_PROB* vprob)
int vcs_Cantera_to_vprob(MultiPhase* mphase, VCS_PROB* vprob)
{
VCS_SPECIES_THERMO* ts_ptr = 0;
@ -787,7 +785,7 @@ int vcs_Cantera_to_vprob(Cantera::MultiPhase* mphase,
/*
* Get the ThermoPhase object - assume volume phase
*/
Cantera::ThermoPhase* tPhase = &(mphase->phase(iphase));
ThermoPhase* tPhase = &(mphase->phase(iphase));
size_t nelem = tPhase->nElements();
/*
@ -1141,8 +1139,7 @@ int vcs_Cantera_to_vprob(Cantera::MultiPhase* mphase,
return VCS_SUCCESS;
}
int vcs_Cantera_update_vprob(Cantera::MultiPhase* mphase,
VCSnonideal::VCS_PROB* vprob)
int vcs_Cantera_update_vprob(MultiPhase* mphase, VCS_PROB* vprob)
{
size_t totNumPhases = mphase->nPhases();
size_t kT = 0;
@ -1157,7 +1154,7 @@ int vcs_Cantera_update_vprob(Cantera::MultiPhase* mphase,
vprob->Vol = mphase->volume();
for (size_t iphase = 0; iphase < totNumPhases; iphase++) {
Cantera::ThermoPhase* tPhase = &(mphase->phase(iphase));
ThermoPhase* tPhase = &(mphase->phase(iphase));
vcs_VolPhase* volPhase = vprob->VPhaseList[iphase];
/*
* Set the electric potential of the volume phase from the
@ -1265,7 +1262,7 @@ int vcs_Cantera_update_vprob(Cantera::MultiPhase* mphase,
return VCS_SUCCESS;
}
void vcs_MultiPhaseEquil::getStoichVector(size_t rxn, Cantera::vector_fp& nu)
void vcs_MultiPhaseEquil::getStoichVector(size_t rxn, vector_fp& nu)
{
size_t nsp = m_vsolve.m_numSpeciesTot;
nu.resize(nsp, 0.0);

2
src/equil/vcs_SpeciesProperties.cpp
View file

@ -5,7 +5,7 @@
using namespace std;
namespace VCSnonideal
namespace Cantera
{
vcs_SpeciesProperties::vcs_SpeciesProperties(size_t indexPhase,

2
src/equil/vcs_TP.cpp
View file

@ -2,7 +2,7 @@
#include "cantera/equil/vcs_solve.h"
#include "cantera/equil/vcs_VolPhase.h"
namespace VCSnonideal
namespace Cantera
{
int VCS_SOLVE::vcs_TP(int ipr, int ip1, int maxit, double T_arg, double pres_arg)
{

40
src/equil/vcs_VolPhase.cpp
View file

@ -17,9 +17,7 @@
#include <sstream>
#include <cstdio>
using namespace Cantera;
namespace VCSnonideal
namespace Cantera
{
vcs_VolPhase::vcs_VolPhase(VCS_SOLVE* owningSolverObject) :
@ -724,7 +722,7 @@ double vcs_VolPhase::_updateVolPM() const
if (m_totalMolesInert > 0.0) {
if (m_gasPhase) {
double volI = m_totalMolesInert * Cantera::GasConstant * Temp_ / Pres_;
double volI = m_totalMolesInert * GasConstant * Temp_ / Pres_;
m_totalVol += volI;
} else {
throw CanteraError("vcs_VolPhase::_updateVolPM", "unknown situation");
@ -812,7 +810,7 @@ void vcs_VolPhase::_updateLnActCoeffJac()
_updateActCoeff();
}
void vcs_VolPhase::sendToVCS_LnActCoeffJac(Cantera::Array2D& np_LnACJac_VCS)
void vcs_VolPhase::sendToVCS_LnActCoeffJac(Array2D& np_LnACJac_VCS)
{
/*
* update the Ln Act Coeff Jacobian entries with respect to the
@ -833,7 +831,7 @@ void vcs_VolPhase::sendToVCS_LnActCoeffJac(Cantera::Array2D& np_LnACJac_VCS)
}
}
void vcs_VolPhase::setPtrThermoPhase(Cantera::ThermoPhase* tp_ptr)
void vcs_VolPhase::setPtrThermoPhase(ThermoPhase* tp_ptr)
{
TP_ptr = tp_ptr;
if (TP_ptr) {
@ -863,16 +861,16 @@ void vcs_VolPhase::setPtrThermoPhase(Cantera::ThermoPhase* tp_ptr)
} else {
int eos = TP_ptr->eosType();
switch (eos) {
case Cantera::cIdealGas:
case Cantera::cIncompressible:
case Cantera::cSurf:
case Cantera::cMetal:
case Cantera::cStoichSubstance:
case Cantera::cSemiconductor:
case Cantera::cLatticeSolid:
case Cantera::cLattice:
case Cantera::cEdge:
case Cantera::cIdealSolidSolnPhase:
case cIdealGas:
case cIncompressible:
case cSurf:
case cMetal:
case cStoichSubstance:
case cSemiconductor:
case cLatticeSolid:
case cLattice:
case cEdge:
case cIdealSolidSolnPhase:
m_isIdealSoln = true;
break;
default:
@ -887,7 +885,7 @@ void vcs_VolPhase::setPtrThermoPhase(Cantera::ThermoPhase* tp_ptr)
}
}
const Cantera::ThermoPhase* vcs_VolPhase::ptrThermoPhase() const
const ThermoPhase* vcs_VolPhase::ptrThermoPhase() const
{
return TP_ptr;
}
@ -1121,7 +1119,7 @@ std::string vcs_VolPhase::elementName(const size_t e) const
}
//! This function decides whether a phase has charged species or not.
static bool hasChargedSpecies(const Cantera::ThermoPhase* const tPhase)
static bool hasChargedSpecies(const ThermoPhase* const tPhase)
{
for (size_t k = 0; k < tPhase->nSpecies(); k++) {
if (tPhase->charge(k) != 0.0) {
@ -1137,7 +1135,7 @@ static bool hasChargedSpecies(const Cantera::ThermoPhase* const tPhase)
* phase. It does this by searching for charged species. If it
* finds one, and if the phase needs one, then it returns true.
*/
static bool chargeNeutralityElement(const Cantera::ThermoPhase* const tPhase)
static bool chargeNeutralityElement(const ThermoPhase* const tPhase)
{
int hasCharge = hasChargedSpecies(tPhase);
if (tPhase->chargeNeutralityNecessary()) {
@ -1148,7 +1146,7 @@ static bool chargeNeutralityElement(const Cantera::ThermoPhase* const tPhase)
return false;
}
size_t vcs_VolPhase::transferElementsFM(const Cantera::ThermoPhase* const tPhase)
size_t vcs_VolPhase::transferElementsFM(const ThermoPhase* const tPhase)
{
size_t nebase = tPhase->nElements();
size_t ne = nebase;
@ -1280,7 +1278,7 @@ void vcs_VolPhase::setElementType(const size_t e, const int eType)
m_elementType[e] = eType;
}
const Cantera::Array2D& vcs_VolPhase::getFormulaMatrix() const
const Array2D& vcs_VolPhase::getFormulaMatrix() const
{
return m_formulaMatrix;
}

8
src/equil/vcs_elem.cpp
View file

@ -8,9 +8,7 @@
#include "cantera/base/ctexceptions.h"
#include "cantera/numerics/ctlapack.h"
using namespace Cantera;
namespace VCSnonideal
namespace Cantera
{
void VCS_SOLVE::vcs_elab()
{
@ -41,8 +39,8 @@ bool VCS_SOLVE::vcs_elabcheck(int ibound)
*/
if (m_elType[i] == VCS_ELEM_TYPE_CHARGENEUTRALITY &&
m_elemAbundancesGoal[i] != 0.0) {
throw Cantera::CanteraError("VCS_SOLVE::vcs_elabcheck",
"Problem with charge neutrality condition");
throw CanteraError("VCS_SOLVE::vcs_elabcheck",
"Problem with charge neutrality condition");
}
if (m_elemAbundancesGoal[i] == 0.0 || (m_elType[i] == VCS_ELEM_TYPE_ELECTRONCHARGE)) {
double scale = VCS_DELETE_MINORSPECIES_CUTOFF;

4
src/equil/vcs_elem_rearrange.cpp
View file

@ -14,9 +14,7 @@
#include "cantera/base/stringUtils.h"
#include "cantera/base/ctexceptions.h"
using namespace Cantera;
namespace VCSnonideal
namespace Cantera
{
int VCS_SOLVE::vcs_elem_rearrange(double* const aw, double* const sa,

4
src/equil/vcs_equilibrate.cpp
View file

@ -120,7 +120,7 @@ int vcs_equilibrate_1(MultiPhase& s, int ixy,
if (solver == 2) {
try {
VCSnonideal::vcs_MultiPhaseEquil* eqsolve = new VCSnonideal::vcs_MultiPhaseEquil(&s, printLvlSub);
vcs_MultiPhaseEquil* eqsolve = new vcs_MultiPhaseEquil(&s, printLvlSub);
int err = eqsolve->equilibrate(ixy, estimateEquil, printLvlSub, tol, maxsteps, loglevel);
if (err != 0) {
retn = -1;
@ -167,7 +167,7 @@ int vcs_determine_PhaseStability(MultiPhase& s, int iphase,
s.init();
try {
VCSnonideal::vcs_MultiPhaseEquil* eqsolve = new VCSnonideal::vcs_MultiPhaseEquil(&s, printLvlSub);
vcs_MultiPhaseEquil* eqsolve = new vcs_MultiPhaseEquil(&s, printLvlSub);
iStab = eqsolve->determine_PhaseStability(iphase, funcStab, printLvlSub, loglevel);
// hard code a csv output file.
if (printLvl > 0) {

4
src/equil/vcs_inest.cpp
View file

@ -13,7 +13,7 @@
#include "cantera/base/clockWC.h"
namespace VCSnonideal
namespace Cantera
{
static char pprefix[20] = " --- vcs_inest: ";
@ -320,7 +320,7 @@ void VCS_SOLVE::vcs_inest(double* const aw, double* const sa, double* const sm,
int VCS_SOLVE::vcs_inest_TP()
{
int retn = 0;
Cantera::clockWC tickTock;
clockWC tickTock;
if (m_doEstimateEquil > 0) {
/*

17
src/equil/vcs_nondim.cpp
View file

@ -13,9 +13,7 @@
#include "cantera/base/stringUtils.h"
#include "cantera/base/ctexceptions.h"
using namespace Cantera;
namespace VCSnonideal
namespace Cantera
{
double VCS_SOLVE::vcs_nondim_Farad(int mu_units, double TKelvin) const
{
@ -26,12 +24,11 @@ double VCS_SOLVE::vcs_nondim_Farad(int mu_units, double TKelvin) const
case VCS_UNITS_MKS:
case VCS_UNITS_KJMOL:
case VCS_UNITS_KCALMOL:
return Cantera::ElectronCharge * Cantera::Avogadro /
(TKelvin * Cantera::GasConstant);
return ElectronCharge * Avogadro / (TKelvin * GasConstant);
case VCS_UNITS_UNITLESS:
return Cantera::ElectronCharge * Cantera::Avogadro;
return ElectronCharge * Avogadro;
case VCS_UNITS_KELVIN:
return Cantera::ElectronCharge * Cantera::Avogadro/ TKelvin;
return ElectronCharge * Avogadro/ TKelvin;
default:
throw CanteraError("vcs_nondim_Farad",
"unknown units: " + int2str(mu_units));
@ -45,15 +42,15 @@ double VCS_SOLVE::vcs_nondimMult_TP(int mu_units, double TKelvin) const
}
switch (mu_units) {
case VCS_UNITS_KCALMOL:
return TKelvin * Cantera::GasConst_cal_mol_K * 1e-3;
return TKelvin * GasConst_cal_mol_K * 1e-3;
case VCS_UNITS_UNITLESS:
return 1.0;
case VCS_UNITS_KJMOL:
return TKelvin * Cantera::GasConstant * 1e-6;
return TKelvin * GasConstant * 1e-6;
case VCS_UNITS_KELVIN:
return TKelvin;
case VCS_UNITS_MKS:
return TKelvin * Cantera::GasConstant;
return TKelvin * GasConstant;
default:
throw CanteraError("vcs_nondimMult_TP",
"unknown units: " + int2str(mu_units));

5
src/equil/vcs_phaseStability.cpp
View file

@ -1,7 +1,7 @@
/**
* @file vcs_phaseStability.cpp
* Implementation class for functions associated with determining the stability of a phase
* (see Class \link VCSnonideal::VCS_SOLVE VCS_SOLVE\endlink and \ref equilfunctions ).
* (see Class \link Cantera::VCS_SOLVE VCS_SOLVE\endlink and \ref equilfunctions ).
*/
#include "cantera/equil/vcs_solve.h"
#include "cantera/equil/vcs_VolPhase.h"
@ -9,9 +9,8 @@
#include "cantera/base/ctexceptions.h"
using namespace std;
using namespace Cantera;
namespace VCSnonideal
namespace Cantera
{
bool VCS_SOLVE::vcs_popPhasePossible(const size_t iphasePop) const

2
src/equil/vcs_prep.cpp
View file

@ -13,7 +13,7 @@
#include "cantera/equil/vcs_prob.h"
#include "cantera/equil/vcs_VolPhase.h"
namespace VCSnonideal
namespace Cantera
{
void VCS_SOLVE::vcs_SSPhase()
{

9
src/equil/vcs_prob.cpp
View file

@ -18,10 +18,9 @@
#include <cstdio>
using namespace Cantera;
using namespace std;
namespace VCSnonideal
namespace Cantera
{
VCS_PROB::VCS_PROB(size_t nsp, size_t nel, size_t nph) :
@ -336,7 +335,7 @@ size_t VCS_PROB::addOnePhaseSpecies(vcs_VolPhase* volPhase, size_t k, size_t kT)
*/
throw CanteraError("VCS_PROB::addOnePhaseSpecies", "Shouldn't be here");
}
const Cantera::Array2D& fm = volPhase->getFormulaMatrix();
const Array2D& fm = volPhase->getFormulaMatrix();
for (size_t eVP = 0; eVP < volPhase->nElemConstraints(); eVP++) {
size_t e = volPhase->elemGlobalIndex(eVP);
AssertThrowMsg(e != npos, "VCS_PROB::addOnePhaseSpecies",
@ -397,7 +396,7 @@ void VCS_PROB::reportCSV(const std::string& reportFile)
size_t istart = iK;
vcs_VolPhase* volP = VPhaseList[iphase];
const Cantera::ThermoPhase* tp = volP->ptrThermoPhase();
const ThermoPhase* tp = volP->ptrThermoPhase();
string phaseName = volP->PhaseName;
size_t nSpeciesPhase = volP->nSpecies();
volP->sendToVCS_VolPM(VCS_DATA_PTR(volPM));
@ -425,7 +424,7 @@ void VCS_PROB::reportCSV(const std::string& reportFile)
vol += VolPhaseVolumes;
if (actConvention == 1) {
const Cantera::MolalityVPSSTP* mTP = static_cast<const Cantera::MolalityVPSSTP*>(tp);
const MolalityVPSSTP* mTP = static_cast<const MolalityVPSSTP*>(tp);
tp->getChemPotentials(VCS_DATA_PTR(mu));
mTP->getMolalities(VCS_DATA_PTR(molalities));
tp->getChemPotentials(VCS_DATA_PTR(mu));

6
src/equil/vcs_rank.cpp
View file

@ -15,7 +15,7 @@
#include <cstdio>
using namespace std;
namespace VCSnonideal {
namespace Cantera {
static int basisOptMax1(const double * const molNum,
const int n) {
// int largest = 0;
@ -38,7 +38,7 @@ namespace VCSnonideal {
int VCS_SOLVE::vcs_rank(const double * awtmp, size_t numSpecies, const double matrix[], size_t numElemConstraints,
std::vector<size_t> &compRes, std::vector<size_t>& elemComp, int * const usedZeroedSpecies) const
{
Cantera::warn_deprecated("VCS_SOLVE::vcs_rank", "To be removed after Cantera 2.2");
warn_deprecated("VCS_SOLVE::vcs_rank", "To be removed after Cantera 2.2");
int lindep;
size_t j, k, jl, i, l, ml;
int numComponents = 0;
@ -279,7 +279,7 @@ namespace VCSnonideal {
if (numComponentsR != numComponents) {
printf("vcs_rank ERROR: number of components are different: %d %d\n", numComponentsR, numComponents);
throw Cantera::CanteraError("vcs_rank ERROR:",
throw CanteraError("vcs_rank ERROR:",
" logical inconsistency");
exit(-1);
}

2
src/equil/vcs_rearrange.cpp
View file

@ -10,7 +10,7 @@
#include "cantera/equil/vcs_solve.h"
namespace VCSnonideal
namespace Cantera
{
int VCS_SOLVE::vcs_rearrange()
{

4
src/equil/vcs_report.cpp
View file

@ -9,9 +9,7 @@
#include "cantera/equil/vcs_VolPhase.h"
#include "cantera/base/ctexceptions.h"
using namespace Cantera;
namespace VCSnonideal
namespace Cantera
{
int VCS_SOLVE::vcs_report(int iconv)
{

4
src/equil/vcs_root1d.cpp
View file

@ -14,9 +14,7 @@
#include <cstdio>
using namespace Cantera;
namespace VCSnonideal
namespace Cantera
{
#define TOL_CONV 1.0E-5

4
src/equil/vcs_rxnadj.cpp
View file

@ -14,9 +14,7 @@
#include <cstdio>
using namespace Cantera;
namespace VCSnonideal
namespace Cantera
{
size_t VCS_SOLVE::vcs_RxnStepSizes(int& forceComponentCalc, size_t& kSpecial)

2
src/equil/vcs_setMolesLinProg.cpp
View file

@ -11,7 +11,7 @@
using namespace std;
namespace VCSnonideal
namespace Cantera
{
static void printProgress(const vector<string> &spName,

21
src/equil/vcs_solve.cpp
View file

@ -19,9 +19,8 @@
#include "cantera/base/clockWC.h"
using namespace std;
using namespace Cantera;
namespace VCSnonideal
namespace Cantera
{
int vcs_timing_print_lvl = 1;
@ -49,7 +48,7 @@ VCS_SOLVE::VCS_SOLVE() :
m_totalMoleScale(1.0),
m_useActCoeffJac(0),
m_totalVol(0.0),
m_Faraday_dim(Cantera::ElectronCharge* Cantera::Avogadro),
m_Faraday_dim(ElectronCharge * Avogadro),
m_VCount(0),
m_debug_print_lvl(0),
m_timing_print_lvl(1),
@ -77,18 +76,18 @@ void VCS_SOLVE::vcs_initSizes(const size_t nspecies0, const size_t nelements,
string ser = "VCS_SOLVE: ERROR:\n\t";
if (nspecies0 <= 0) {
plogf("%s Number of species is nonpositive\n", ser.c_str());
throw Cantera::CanteraError("VCS_SOLVE()", ser +
" Number of species is nonpositive\n");
throw CanteraError("VCS_SOLVE()", ser +
" Number of species is nonpositive\n");
}
if (nelements <= 0) {
plogf("%s Number of elements is nonpositive\n", ser.c_str());
throw Cantera::CanteraError("VCS_SOLVE()", ser +
" Number of species is nonpositive\n");
throw CanteraError("VCS_SOLVE()", ser +
" Number of species is nonpositive\n");
}
if (nphase0 <= 0) {
plogf("%s Number of phases is nonpositive\n", ser.c_str());
throw Cantera::CanteraError("VCS_SOLVE()", ser +
" Number of species is nonpositive\n");
throw CanteraError("VCS_SOLVE()", ser +
" Number of species is nonpositive\n");
}
m_VCS_UnitsFormat = VCS_UNITS_UNITLESS;
@ -245,7 +244,7 @@ void VCS_SOLVE::vcs_delete_memory()
int VCS_SOLVE::vcs(VCS_PROB* vprob, int ifunc, int ipr, int ip1, int maxit)
{
int retn = 0, iconv = 0;
Cantera::clockWC tickTock;
clockWC tickTock;
int iprintTime = std::max(ipr, ip1);
iprintTime = std::min(iprintTime, m_timing_print_lvl);
@ -553,7 +552,7 @@ int VCS_SOLVE::vcs_prob_specifyFully(const VCS_PROB* pub)
if (pub->PresPA > 0.0) {
m_pressurePA = pub->PresPA;
} else {
m_pressurePA = Cantera::OneAtm;
m_pressurePA = OneAtm;
}
/*
* TPhInertMoles[] -> must be copied over here

16
src/equil/vcs_solve_TP.cpp
View file

@ -19,14 +19,12 @@
#include <cstdio>
using namespace std;
using namespace Cantera;
namespace {
enum stages {MAIN, EQUILIB_CHECK, ELEM_ABUND_CHECK,
RECHECK_DELETED, RETURN_A, RETURN_B};
}
namespace VCSnonideal
namespace Cantera
{
void VCS_SOLVE::checkDelta1(double* const dsLocal,
@ -77,7 +75,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
* Initialize and set up all counters
*/
vcs_counters_init(0);
Cantera::clockWC ticktock;
clockWC ticktock;
/*
* Malloc temporary space for usage in this routine and in
@ -2519,7 +2517,7 @@ int VCS_SOLVE::vcs_basopt(const bool doJustComponents, double aw[], double sa[],
size_t juse = npos;
size_t jlose = npos;
double* scrxn_ptr;
Cantera::clockWC tickTock;
clockWC tickTock;
if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
plogf(" ");
for (size_t i=0; i<77; i++) {
@ -3627,7 +3625,7 @@ void VCS_SOLVE::vcs_printSpeciesChemPot(const int stateCalc) const
}
}
double RT = m_temperature * Cantera::GasConstant;
double RT = m_temperature * GasConstant;
printf(" --- CHEMICAL POT TABLE (J/kmol) Name PhID MolFR ChemoSS "
" logMF Gamma Elect extra ElectrChem\n");
printf(" ");
@ -3665,7 +3663,7 @@ void VCS_SOLVE::vcs_printSpeciesChemPot(const int stateCalc) const
printf(" --- ");
}
printf("%-24.24s", m_speciesName[kspec].c_str());
printf(" %-3s", Cantera::int2str(iphase).c_str());
printf(" %-3s", int2str(iphase).c_str());
printf(" % -12.4e", mfValue);
printf(" % -12.4e", m_SSfeSpecies[kspec] * RT);
printf(" % -12.4e", log(mfValue) * RT);
@ -4088,7 +4086,7 @@ void VCS_SOLVE::vcs_printDeltaG(const int stateCalc)
actCoeff_ptr = VCS_DATA_PTR(m_actCoeffSpecies_new);
tPhMoles_ptr = VCS_DATA_PTR(m_tPhaseMoles_new);
}
double RT = m_temperature * Cantera::GasConstant;
double RT = m_temperature * GasConstant;
bool zeroedPhase = false;
if (m_debug_print_lvl >= 2) {
plogf(" --- DELTA_G TABLE Components:");
@ -4167,7 +4165,7 @@ void VCS_SOLVE::vcs_printDeltaG(const int stateCalc)
feFull += log(actCoeff_ptr[kspec]) + log(mfValue);
}
printf("%-24.24s", m_speciesName[kspec].c_str());
printf(" %-3s", Cantera::int2str(iphase).c_str());
printf(" %-3s", int2str(iphase).c_str());
if (m_speciesUnknownType[kspec] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
printf(" NA ");
} else {

2
src/equil/vcs_solve_phaseStability.cpp
View file

@ -11,7 +11,7 @@
using namespace std;
namespace VCSnonideal
namespace Cantera
{
int VCS_SOLVE::vcs_PS(VCS_PROB* vprob, int iphase, int printLvl, double& feStable)

18
src/equil/vcs_species_thermo.cpp
View file

@ -16,9 +16,7 @@
#include "cantera/equil/vcs_internal.h"
using namespace std;
using namespace Cantera;
namespace VCSnonideal
namespace Cantera
{
VCS_SPECIES_THERMO::VCS_SPECIES_THERMO(size_t indexPhase,
size_t indexSpeciesPhase) :
@ -99,8 +97,8 @@ double VCS_SPECIES_THERMO::GStar_R_calc(size_t kglob, double TKelvin,
double T = TKelvin;
if (UseCanteraCalls) {
if (m_VCS_UnitsFormat != VCS_UNITS_MKS) {
throw Cantera::CanteraError("VCS_SPECIES_THERMO::GStar_R_calc",
"Possible inconsistency");
throw CanteraError("VCS_SPECIES_THERMO::GStar_R_calc",
"Possible inconsistency");
}
size_t kspec = IndexSpeciesPhase;
OwningPhase->setState_TP(TKelvin, pres);
@ -131,8 +129,8 @@ double VCS_SPECIES_THERMO::VolStar_calc(size_t kglob, double TKelvin,
double T = TKelvin;
if (UseCanteraCalls) {
if (m_VCS_UnitsFormat != VCS_UNITS_MKS) {
throw Cantera::CanteraError("VCS_SPECIES_THERMO::VolStar_calc",
"Possible inconsistency");
throw CanteraError("VCS_SPECIES_THERMO::VolStar_calc",
"Possible inconsistency");
}
size_t kspec = IndexSpeciesPhase;
OwningPhase->setState_TP(TKelvin, presPA);
@ -143,7 +141,7 @@ double VCS_SPECIES_THERMO::VolStar_calc(size_t kglob, double TKelvin,
vol = SSStar_Vol0;
break;
case VCS_SSVOL_IDEALGAS:
vol= Cantera::GasConstant * T / presPA;
vol= GasConstant * T / presPA;
break;
default:
throw CanteraError("VCS_SPECIES_THERMO::VolStar_calc",
@ -164,8 +162,8 @@ double VCS_SPECIES_THERMO::G0_R_calc(size_t kglob, double TKelvin)
}
if (UseCanteraCalls) {
if (m_VCS_UnitsFormat != VCS_UNITS_MKS) {
throw Cantera::CanteraError("VCS_SPECIES_THERMO::G0_R_calc",
"Possible inconsistency");
throw CanteraError("VCS_SPECIES_THERMO::G0_R_calc",
"Possible inconsistency");
}
size_t kspec = IndexSpeciesPhase;
OwningPhase->setState_T(TKelvin);

9
src/equil/vcs_util.cpp
View file

@ -16,9 +16,8 @@
#include <cstring>
using namespace std;
using namespace Cantera;
namespace VCSnonideal
namespace Cantera
{
double vcs_l2norm(const std::vector<double> vec)
@ -78,16 +77,16 @@ double vcsUtil_gasConstant(int mu_units)
{
switch (mu_units) {
case VCS_UNITS_KCALMOL:
return Cantera::GasConst_cal_mol_K * 1e-3;
return GasConst_cal_mol_K * 1e-3;
case VCS_UNITS_UNITLESS:
return 1.0;
case VCS_UNITS_KJMOL:
return Cantera::GasConstant * 1e-6;
return GasConstant * 1e-6;
case VCS_UNITS_KELVIN:
return 1.0;
case VCS_UNITS_MKS:
/* joules / kg-mol K = kg m2 / s2 kg-mol K */
return Cantera::GasConstant;
return GasConstant;
default:
throw CanteraError("vcsUtil_gasConstant",
"uknown units: " + int2str(mu_units));

6
test_problems/VCSnonideal/LatticeSolid_LiSi/latsol.cpp
View file

@ -14,7 +14,7 @@ void testProblem()
{
suppress_deprecation_warnings();
double T = 273.15 + 352.0;
VCSnonideal::vcs_timing_print_lvl = 0;
vcs_timing_print_lvl = 0;
// Create the phases
std::auto_ptr<ThermoPhase> LiSi_solid(newPhase("Li7Si3_ls.xml",
@ -49,7 +49,7 @@ void testProblem()
printf("um_li_chempot = %g\n", um_li_chempot);
LiFixed.setChemicalPotential(um_li_chempot);
Cantera::MultiPhase mmm;
MultiPhase mmm;
mmm.addPhase(&salt, 10.);
mmm.addPhase(LiSi_solid.get(), 1.);
@ -61,7 +61,7 @@ void testProblem()
mmm.equilibrate("TP", "vcs", 1e-9, 50000, 100, estimateEquil, printLvl);
std::cout << mmm << std::endl;
Cantera::appdelete();
appdelete();
}
int main(int argc, char** argv)

2
test_problems/VCSnonideal/NaCl_equil/nacl_equil.cpp
View file

@ -34,7 +34,7 @@ int main(int argc, char** argv)
int numFail = 0;
int printLvl = 1;
string inputFile = "HMW_NaCl.xml";
VCSnonideal::vcs_timing_print_lvl = 0;
vcs_timing_print_lvl = 0;
/*
* Process the command line arguments