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Replace DoubleStarStar with Array2D

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This commit is contained in:
Ray Speth 2014-05-30 19:23:03 +00:00
parent 3e39423a42
commit b569b842d0
18 changed files with 185 additions and 486 deletions
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114
include/cantera/equil/vcs_DoubleStarStar.h
View file

@ -1,114 +0,0 @@
/**
* @file vcs_DoubleStarStar.h
*
* Header file for class DoubleStarStar
*/
#ifndef VCS_DOUBLESTARSTAR_H
#define VCS_DOUBLESTARSTAR_H
#include <vector>
namespace VCSnonideal
{
using std::size_t;
//! A class for 2D double arrays stored in column-major
//! (Fortran-compatible) form.
/*!
* In this form, the data entry for an `n` row, `m` colum matrix is index =
* `i + (n-1) * j` where `Matrix[j][i]` references the element in row `i`,
* column `j`.
*
* The way this is instantiated is via the constructor,
* DoubleStarStar Dmatrix(mcol, mrow)`.
*
* The way this is referenced is via the notation: `Dmatrix[icol][irow]`.
*/
class DoubleStarStar
{
public:
//! Default constructor. Create an empty array.
DoubleStarStar();
//! Constructor.
/*!
* Create an `nrow` by `mcol` double array, and initialize all elements
* to `v`.
*
* @param mcol Number of columns
* @param nrow Number of rows
* @param v value used to initialize elements
*/
DoubleStarStar(size_t mcol, size_t nrow, double v = 0.0);
DoubleStarStar(const DoubleStarStar& y);
DoubleStarStar& operator=(const DoubleStarStar& y);
//! Resize the array, and fill the new entries with `v`
/*!
* @param mcol This is the number of columns in the new matrix
* @param nrow This is the number of rows
* @param v Default fill value -> defaults to zero.
*/
void resize(size_t mcol, size_t nrow, double v = 0.0);
//! Pointer to the top of the column
/*!
* @param jcol This is the jth column
*
* @return returns the pointer to the top of the jth column
*/
double* operator[](size_t jcol);
//! Returns a const Pointer to the top of the jth column
/*!
* @param jcol This is the jth column
*
* @return returns the pointer to the top of the jth column
*/
const double* operator[](size_t jcol) const;
//! Returns a `double**` pointer to the base address
/*!
* This is the second way to get to the data. This returns a `double**`
* which can later be used in `Dmatrix[icol][irow]` notation to get to
* the data.
*/
double* const* baseDataAddr();
//! Returns a `const double**` pointer to the base address
/*!
* This is the second way to get to the data This returns a double **
* which can later be used in `Dmatrix[icol][irow]` notation to get to
* the data.
*/
double const* const* constBaseDataAddr() const;
//! Number of rows
size_t nRows() const;
//! Number of columns
size_t nColumns() const;
private:
//! Storage area
std::vector<double> m_data;
//! Vector of addresses for the top of the columns
/*!
* Length = mcol
*/
std::vector<double*> m_colAddr;
//! number of rows
size_t m_nrows;
//! number of columns
size_t m_ncols;
};
}
#endif

16
include/cantera/equil/vcs_VolPhase.h
View file

@ -11,8 +11,8 @@
#ifndef VCS_VOLPHASE_H #ifndef VCS_VOLPHASE_H
#define VCS_VOLPHASE_H #define VCS_VOLPHASE_H
#include "cantera/equil/vcs_DoubleStarStar.h"
#include "cantera/equil/vcs_SpeciesProperties.h" #include "cantera/equil/vcs_SpeciesProperties.h"
#include "cantera/base/Array.h"
// Forward reference for ThermoPhase object within the Cantera namespace // Forward reference for ThermoPhase object within the Cantera namespace
namespace Cantera namespace Cantera
@ -288,12 +288,12 @@ public:
* *
* @param LnAcJac_VCS jacobian parameter * @param LnAcJac_VCS jacobian parameter
* The Jacobians are actually d( lnActCoeff) / d (MolNumber); * The Jacobians are actually d( lnActCoeff) / d (MolNumber);
* dLnActCoeffdMolNumber[j][k] * dLnActCoeffdMolNumber(k,j)
* *
* j = id of the species mole number * j = id of the species mole number
* k = id of the species activity coefficient * k = id of the species activity coefficient
*/ */
void sendToVCS_LnActCoeffJac(double* const* const LnACJac_VCS); void sendToVCS_LnActCoeffJac(Cantera::Array2D& LnACJac_VCS);
//! Set the pointer for Cantera's ThermoPhase parameter //! Set the pointer for Cantera's ThermoPhase parameter
/*! /*!
@ -502,7 +502,7 @@ public:
* Returns a `double**` pointer such that `fm[e][f]` is the formula * Returns a `double**` pointer such that `fm[e][f]` is the formula
* matrix entry for element `e` for species `k` * matrix entry for element `e` for species `k`
*/ */
double const* const* getFormulaMatrix() const; const Cantera::Array2D& getFormulaMatrix() const;
//! Returns the type of the species unknown //! Returns the type of the species unknown
/*! /*!
@ -680,10 +680,10 @@ private:
//! Formula Matrix for the phase //! Formula Matrix for the phase
/*! /*!
* FormulaMatrix[j][kspec] = Formula Matrix for the species * FormulaMatrix(kspec,j) = Formula Matrix for the species
* Number of elements, j, in the kspec species * Number of elements, j, in the kspec species
*/ */
DoubleStarStar m_formulaMatrix; Cantera::Array2D m_formulaMatrix;
//! Type of the species unknown //! Type of the species unknown
/*! /*!
@ -838,11 +838,11 @@ private:
//! Vector of the derivatives of the ln activity coefficient wrt to the //! Vector of the derivatives of the ln activity coefficient wrt to the
//! current mole number multiplied by the current phase moles //! current mole number multiplied by the current phase moles
/*! /*!
* np_dLnActCoeffdMolNumber[j][k]; * np_dLnActCoeffdMolNumber(k,j);
* - j = id of the species mole number * - j = id of the species mole number
* - k = id of the species activity coefficient * - k = id of the species activity coefficient
*/ */
mutable DoubleStarStar np_dLnActCoeffdMolNumber; mutable Cantera::Array2D np_dLnActCoeffdMolNumber;
//! Status //! Status
/*! /*!

6
include/cantera/equil/vcs_prob.h
View file

@ -11,7 +11,7 @@
#ifndef _VCS_PROB_H #ifndef _VCS_PROB_H
#define _VCS_PROB_H #define _VCS_PROB_H
#include "vcs_DoubleStarStar.h" #include "cantera/base/Array.h"
#include "vcs_IntStarStar.h" #include "vcs_IntStarStar.h"
#include "cantera/equil/vcs_defs.h" #include "cantera/equil/vcs_defs.h"
#include <string> #include <string>
@ -88,9 +88,9 @@ public:
//! Formula Matrix for the problem //! Formula Matrix for the problem
/*! /*!
* FormulaMatrix[j][kspec] = Number of elements, j, in the kspec species * FormulaMatrix(kspec,j) = Number of elements, j, in the kspec species
*/ */
DoubleStarStar FormulaMatrix; Cantera::Array2D FormulaMatrix;
//! Specifies the species unknown type //! Specifies the species unknown type
/*! /*!

49
include/cantera/equil/vcs_solve.h
View file

@ -25,9 +25,9 @@
#include "cantera/base/ct_defs.h" #include "cantera/base/ct_defs.h"
#include "cantera/equil/vcs_defs.h" #include "cantera/equil/vcs_defs.h"
#include "cantera/equil/vcs_DoubleStarStar.h"
#include "cantera/equil/vcs_IntStarStar.h" #include "cantera/equil/vcs_IntStarStar.h"
#include "cantera/equil/vcs_internal.h" #include "cantera/equil/vcs_internal.h"
#include "cantera/base/Array.h"
namespace VCSnonideal namespace VCSnonideal
{ {
@ -163,13 +163,13 @@ public:
* Rearranges the solution data to put the component data at the * Rearranges the solution data to put the component data at the
* front of the species list. * front of the species list.
* *
* Then, calculates m_stoichCoeffRxnMatrix[irxn][jcomp] the formation * Then, calculates m_stoichCoeffRxnMatrix(jcomp,irxn) the formation
* reactions for all noncomponent species in the mechanism. Also * reactions for all noncomponent species in the mechanism. Also
* calculates DNG(I) and DNL(I), the net mole change for each formation * calculates DNG(I) and DNL(I), the net mole change for each formation
* reaction. Also, initializes IR(I) to the default state. * reaction. Also, initializes IR(I) to the default state.
* *
* @param[in] doJustComponents If true, the m_stoichCoeffRxnMatrix[][] and * @param[in] doJustComponents If true, the m_stoichCoeffRxnMatrix and
* m_deltaMolNumPhase[] are not calculated. * m_deltaMolNumPhase are not calculated.
* *
* @param[in] aw Vector of mole fractions which will be used to construct an * @param[in] aw Vector of mole fractions which will be used to construct an
* optimal basis from. * optimal basis from.
@ -193,14 +193,11 @@ public:
* calculates the #m_numComponents species. It switches their positions * calculates the #m_numComponents species. It switches their positions
* in the species vector so that they occupy the first #m_numComponents * in the species vector so that they occupy the first #m_numComponents
* spots in the species vector. * spots in the species vector.
* - #m_stoichCoeffRxnMatrix[irxn][jcomp] Stoichiometric coefficient * - #m_stoichCoeffRxnMatrix(jcomp,irxn) Stoichiometric coefficient
* matrix for the reaction mechanism expressed in Reduced Canonical * matrix for the reaction mechanism expressed in Reduced Canonical
* Form. jcomp refers to the component number, and irxn refers to the * Form. jcomp refers to the component number, and irxn refers to the
* irxn_th non-component species. * irxn_th non-component species.
* - #m_deltaMolNumPhase[irxn]: Change in the number of total number of * - #m_deltaMolNumPhase(iphase,irxn): Change in the number of moles in
* moles of species in all phases due to the noncomponent formation
* reaction, irxn.
* - #m_deltaMolNumPhase[irxn][iphase]: Change in the number of moles in
* phase, iphase, due to the noncomponent formation reaction, irxn. * phase, iphase, due to the noncomponent formation reaction, irxn.
* - #m_phaseParticipation[irxn]: This is 1 if the phase, iphase, * - #m_phaseParticipation[irxn]: This is 1 if the phase, iphase,
* participates in the formation reaction, irxn, and zero otherwise. * participates in the formation reaction, irxn, and zero otherwise.
@ -547,7 +544,7 @@ public:
/*! /*!
* Formation reactions are * Formation reactions are
* reactions which create each noncomponent species from the component * reactions which create each noncomponent species from the component
* species. m_stoichCoeffRxnMatrix[irxn][jcomp] are the stoichiometric * species. m_stoichCoeffRxnMatrix(jcomp,irxn) are the stoichiometric
* coefficients for these reactions. A stoichiometric coefficient of * coefficients for these reactions. A stoichiometric coefficient of
* one is assumed for species irxn in this reaction. * one is assumed for species irxn in this reaction.
* *
@ -1331,20 +1328,6 @@ private:
*/ */
bool vcs_globStepDamp(); bool vcs_globStepDamp();
//! Switch rows and columns of a square matrix
/*!
* Switches the row and column of a matrix. So that after
*
* J[k1][j] = J_old[k2][j] and J[j][k1] = J_old[j][k2]
* J[k2][j] = J_old[k1][j] and J[j][k2] = J_old[j][k1]
*
* @param Jac Double pointer to the Jacobian
* @param k1 first row/column value to be switched
* @param k2 second row/column value to be switched
*/
void vcs_switch2D(double* const* const Jac,
const size_t k1, const size_t k2) const;
//! Calculate the norm of a deltaGibbs free energy vector //! Calculate the norm of a deltaGibbs free energy vector
/*! /*!
* Positive DG for species which don't exist are ignored. * Positive DG for species which don't exist are ignored.
@ -1545,11 +1528,11 @@ public:
//! Formula matrix for the problem //! Formula matrix for the problem
/*! /*!
* FormulaMatrix[j][kspec] = Number of elements, j, in the kspec species * FormulaMatrix(kspec,j) = Number of elements, j, in the kspec species
* *
* Both element and species indices are swapped. * Both element and species indices are swapped.
*/ */
DoubleStarStar m_formulaMatrix; Cantera::Array2D m_formulaMatrix;
//! Stoichiometric coefficient matrix for the reaction mechanism expressed in Reduced Canonical Form. //! Stoichiometric coefficient matrix for the reaction mechanism expressed in Reduced Canonical Form.
/*! /*!
@ -1559,15 +1542,15 @@ public:
* *
* NOTE: kspec = irxn + m_numComponents * NOTE: kspec = irxn + m_numComponents
* *
* m_stoichCoeffRxnMatrix[irxn][j] : * m_stoichCoeffRxnMatrix(j,irxn) :
* j refers to the component number, and irxn refers to the irxn_th non-component species. * j refers to the component number, and irxn refers to the irxn_th non-component species.
* The stoichiometric coefficients multilplied by the Formula coefficients of the * The stoichiometric coefficients multilplied by the Formula coefficients of the
* component species add up to the negative value of the number of elements in * component species add up to the negative value of the number of elements in
* the species kspec. * the species kspec.
* *
* length = [nspecies0][nelements0] * size = nelements0 x nspecies0
*/ */
DoubleStarStar m_stoichCoeffRxnMatrix; Cantera::Array2D m_stoichCoeffRxnMatrix;
//! Absolute size of the stoichiometric coefficients //! Absolute size of the stoichiometric coefficients
/*! /*!
@ -1645,9 +1628,9 @@ public:
//! Change in the number of moles of phase, iphase, due to the //! Change in the number of moles of phase, iphase, due to the
//! noncomponent formation reaction, irxn, for species, k: //! noncomponent formation reaction, irxn, for species, k:
/*! /*!
* m_deltaMolNumPhase[irxn][iphase] = k = nc + irxn * m_deltaMolNumPhase(iphase,irxn) = k = nc + irxn
*/ */
DoubleStarStar m_deltaMolNumPhase; Cantera::Array2D m_deltaMolNumPhase;
//! This is 1 if the phase, iphase, participates in the formation reaction //! This is 1 if the phase, iphase, participates in the formation reaction
//! irxn, and zero otherwise. PhaseParticipation[irxn][iphase] //! irxn, and zero otherwise. PhaseParticipation[irxn][iphase]
@ -1944,12 +1927,12 @@ public:
//! Change in the log of the activity coefficient with respect to the mole number //! Change in the log of the activity coefficient with respect to the mole number
//! multiplied by the phase mole number //! multiplied by the phase mole number
/*! /*!
* length = [nspecies][nspecies] * size = nspecies x nspecies
* *
* This is a temporary array that gets regenerated every time it's * This is a temporary array that gets regenerated every time it's
* needed. It is not swapped wrt species. * needed. It is not swapped wrt species.
*/ */
DoubleStarStar m_np_dLnActCoeffdMolNum; Cantera::Array2D m_np_dLnActCoeffdMolNum;
//! Molecular weight of each species //! Molecular weight of each species
/*! /*!

138
src/equil/vcs_DoubleStarStar.cpp
View file

@ -1,138 +0,0 @@
/**
* @file vcs_DoubleStarStar.cpp
*
* Implementation file for class DoubleStarStar
*/
#include "cantera/equil/vcs_DoubleStarStar.h"
namespace VCSnonideal
{
DoubleStarStar::DoubleStarStar() :
m_nrows(0),
m_ncols(0)
{
m_data.clear();
m_colAddr.clear();
}
DoubleStarStar::DoubleStarStar(size_t m, size_t n, double v) :
m_nrows(n),
m_ncols(m)
{
m_data.resize(n*m);
std::fill(m_data.begin(), m_data.end(), v);
m_colAddr.resize(m);
for (size_t jcol = 0; jcol < m_ncols; jcol++) {
m_colAddr[jcol] = &(m_data[jcol*m_nrows]);
}
}
DoubleStarStar::DoubleStarStar(const DoubleStarStar& y)
{
m_nrows = y.m_nrows;
m_ncols = y.m_ncols;
m_data.resize(m_nrows*m_ncols);
m_data = y.m_data;
m_colAddr.resize(m_ncols);
if (!m_data.empty()) {
for (size_t jcol = 0; jcol < m_ncols; jcol++) {
m_colAddr[jcol] = &(m_data[jcol*m_nrows]);
}
}
}
DoubleStarStar& DoubleStarStar::operator=(const DoubleStarStar& y)
{
if (&y == this) {
return *this;
}
m_nrows = y.m_nrows;
m_ncols = y.m_ncols;
m_data.resize(m_nrows*m_ncols);
m_data = y.m_data;
m_colAddr.resize(m_ncols);
if (!m_data.empty()) {
for (size_t jcol = 0; jcol < m_ncols; jcol++) {
m_colAddr[jcol] = &(m_data[jcol*m_nrows]);
}
}
return *this;
}
void DoubleStarStar::resize(size_t m, size_t n, double v)
{
std::vector<double> old_data;
bool doCopy = false;
if (m_nrows > 0 && m_ncols > 0) {
if (m_nrows != n) {
doCopy = true;
old_data = m_data;
}
}
m_data.resize(n*m, v);
if (doCopy) {
if (n >= m_nrows && m >= m_ncols) {
for (size_t jcol = 0; jcol < m_ncols; jcol++) {
for (size_t irow = 0; irow < m_nrows; irow++) {
m_data[jcol*n + irow] = old_data[jcol*m_nrows + irow];
}
for (size_t irow = m_nrows; irow < n; irow++) {
m_data[jcol*n + irow] = v;
}
}
for (size_t jcol = m_ncols; jcol < m; jcol++) {
for (size_t irow = 0; irow < n; irow++) {
m_data[jcol*n + irow] = v;
}
}
} else {
std::fill(m_data.begin(), m_data.end(), v);
for (size_t jcol = 0; jcol < m_ncols; jcol++) {
for (size_t irow = 0; irow < m_nrows; irow++) {
m_data[jcol*n + irow] = old_data[jcol*m_nrows + irow];
}
}
}
}
m_nrows = n;
m_ncols = m;
m_colAddr.resize(m_ncols);
if (!m_data.empty()) {
for (size_t jcol = 0; jcol < m_ncols; jcol++) {
m_colAddr[jcol] = &(m_data[jcol*m_nrows]);
}
}
}
double* DoubleStarStar::operator[](size_t jcol)
{
return m_colAddr[jcol];
}
const double* DoubleStarStar::operator[](size_t jcol) const
{
return (const double*) m_colAddr[jcol];
}
double* const* DoubleStarStar::baseDataAddr()
{
return (double* const*) &(m_colAddr[0]);
}
double const* const* DoubleStarStar::constBaseDataAddr() const
{
return (double const* const*) &(m_colAddr[0]);
}
size_t DoubleStarStar::nRows() const
{
return m_nrows;
}
size_t DoubleStarStar::nColumns() const
{
return m_ncols;
}
}

6
src/equil/vcs_MultiPhaseEquil.cpp
View file

@ -987,7 +987,7 @@ int vcs_Cantera_to_vprob(Cantera::MultiPhase* mphase,
sProp->WtSpecies = tPhase->molecularWeight(k); sProp->WtSpecies = tPhase->molecularWeight(k);
sProp->FormulaMatrixCol.resize(vprob->ne, 0.0); sProp->FormulaMatrixCol.resize(vprob->ne, 0.0);
for (size_t e = 0; e < vprob->ne; e++) { for (size_t e = 0; e < vprob->ne; e++) {
sProp->FormulaMatrixCol[e] = vprob->FormulaMatrix[e][kT]; sProp->FormulaMatrixCol[e] = vprob->FormulaMatrix(kT,e);
} }
sProp->Charge = tPhase->charge(k); sProp->Charge = tPhase->charge(k);
sProp->SurfaceSpecies = false; sProp->SurfaceSpecies = false;
@ -1291,8 +1291,6 @@ void vcs_MultiPhaseEquil::getStoichVector(size_t rxn, Cantera::vector_fp& nu)
nu[i] = 0.0; nu[i] = 0.0;
} }
size_t nc = numComponents(); size_t nc = numComponents();
// scMatrix [nrxn][ncomp]
const DoubleStarStar& scMatrix = m_vsolve.m_stoichCoeffRxnMatrix;
const std::vector<size_t>& indSpecies = m_vsolve.m_speciesMapIndex; const std::vector<size_t>& indSpecies = m_vsolve.m_speciesMapIndex;
if (rxn > nsp - nc) { if (rxn > nsp - nc) {
return; return;
@ -1301,7 +1299,7 @@ void vcs_MultiPhaseEquil::getStoichVector(size_t rxn, Cantera::vector_fp& nu)
nu[j] = 1.0; nu[j] = 1.0;
for (size_t kc = 0; kc < nc; kc++) { for (size_t kc = 0; kc < nc; kc++) {
j = indSpecies[kc]; j = indSpecies[kc];
nu[j] = scMatrix[rxn][kc]; nu[j] = m_vsolve.m_stoichCoeffRxnMatrix(kc,rxn);
} }
} }

32
src/equil/vcs_VolPhase.cpp
View file

@ -131,12 +131,7 @@ vcs_VolPhase& vcs_VolPhase::operator=(const vcs_VolPhase& b)
} }
m_elementActive = b.m_elementActive; m_elementActive = b.m_elementActive;
m_elementType = b.m_elementType; m_elementType = b.m_elementType;
m_formulaMatrix.resize(m_numElemConstraints, m_numSpecies, 0.0); m_formulaMatrix = b.m_formulaMatrix;
for (size_t e = 0; e < m_numElemConstraints; e++) {
for (size_t k = 0; k < m_numSpecies; k++) {
m_formulaMatrix[e][k] = b.m_formulaMatrix[e][k];
}
}
m_speciesUnknownType = b.m_speciesUnknownType; m_speciesUnknownType = b.m_speciesUnknownType;
m_elemGlobalIndex = b.m_elemGlobalIndex; m_elemGlobalIndex = b.m_elemGlobalIndex;
PhaseName = b.PhaseName; PhaseName = b.PhaseName;
@ -299,7 +294,7 @@ void vcs_VolPhase::elemResize(const size_t numElemConstraints)
m_elementActive.resize(numElemConstraints+1, 1); m_elementActive.resize(numElemConstraints+1, 1);
m_elementType.resize(numElemConstraints, VCS_ELEM_TYPE_ABSPOS); m_elementType.resize(numElemConstraints, VCS_ELEM_TYPE_ABSPOS);
m_formulaMatrix.resize(numElemConstraints, m_numSpecies, 0.0); m_formulaMatrix.resize(m_numSpecies, numElemConstraints, 0.0);
m_elementNames.resize(numElemConstraints, ""); m_elementNames.resize(numElemConstraints, "");
m_elemGlobalIndex.resize(numElemConstraints, npos); m_elemGlobalIndex.resize(numElemConstraints, npos);
@ -750,10 +745,10 @@ void vcs_VolPhase::_updateLnActCoeffJac()
if (!TP_ptr) { if (!TP_ptr) {
return; return;
} }
TP_ptr->getdlnActCoeffdlnN(m_numSpecies, &np_dLnActCoeffdMolNumber[0][0]); TP_ptr->getdlnActCoeffdlnN(m_numSpecies, &np_dLnActCoeffdMolNumber(0,0));
for (size_t j = 0; j < m_numSpecies; j++) { for (size_t j = 0; j < m_numSpecies; j++) {
double moles_j_base = phaseTotalMoles * Xmol_[j]; double moles_j_base = phaseTotalMoles * Xmol_[j];
double* const np_lnActCoeffCol = np_dLnActCoeffdMolNumber[j]; double* const np_lnActCoeffCol = np_dLnActCoeffdMolNumber.ptrColumn(j);
if (moles_j_base < 1.0E-200) { if (moles_j_base < 1.0E-200) {
moles_j_base = 1.0E-7 * moles_j_base + 1.0E-13 * phaseTotalMoles + 1.0E-150; moles_j_base = 1.0E-7 * moles_j_base + 1.0E-13 * phaseTotalMoles + 1.0E-150;
} }
@ -812,7 +807,7 @@ void vcs_VolPhase::_updateLnActCoeffJac()
_updateActCoeff(); _updateActCoeff();
} }
void vcs_VolPhase::sendToVCS_LnActCoeffJac(double* const* const np_LnACJac_VCS) void vcs_VolPhase::sendToVCS_LnActCoeffJac(Cantera::Array2D& np_LnACJac_VCS)
{ {
/* /*
* update the Ln Act Coeff jacobian entries with respect to the * update the Ln Act Coeff jacobian entries with respect to the
@ -826,11 +821,9 @@ void vcs_VolPhase::sendToVCS_LnActCoeffJac(double* const* const np_LnACJac_VCS)
*/ */
for (size_t j = 0; j < m_numSpecies; j++) { for (size_t j = 0; j < m_numSpecies; j++) {
size_t jglob = IndSpecies[j]; size_t jglob = IndSpecies[j];
double* const np_lnACJacVCS_col = np_LnACJac_VCS[jglob];
const double* const np_lnACJac_col = np_dLnActCoeffdMolNumber[j];
for (size_t k = 0; k < m_numSpecies; k++) { for (size_t k = 0; k < m_numSpecies; k++) {
size_t kglob = IndSpecies[k]; size_t kglob = IndSpecies[k];
np_lnACJacVCS_col[kglob] = np_lnACJac_col[k]; np_LnACJac_VCS(kglob,jglob) = np_dLnActCoeffdMolNumber(k,j);
} }
} }
} }
@ -1217,7 +1210,7 @@ size_t vcs_VolPhase::transferElementsFM(const Cantera::ThermoPhase* const tPhase
} }
m_formulaMatrix.resize(ne, ns, 0.0); m_formulaMatrix.resize(ns, ne, 0.0);
m_speciesUnknownType.resize(ns, VCS_SPECIES_TYPE_MOLNUM); m_speciesUnknownType.resize(ns, VCS_SPECIES_TYPE_MOLNUM);
@ -1241,21 +1234,20 @@ size_t vcs_VolPhase::transferElementsFM(const Cantera::ThermoPhase* const tPhase
m_elementNames[e] = "cn_" + pname; m_elementNames[e] = "cn_" + pname;
} }
double* const* const fm = m_formulaMatrix.baseDataAddr();
for (size_t k = 0; k < ns; k++) { for (size_t k = 0; k < ns; k++) {
e = 0; e = 0;
for (size_t eT = 0; eT < nebase; eT++) { for (size_t eT = 0; eT < nebase; eT++) {
fm[e][k] = tPhase->nAtoms(k, eT); m_formulaMatrix(k,e) = tPhase->nAtoms(k, eT);
e++; e++;
} }
if (eFound != npos) { if (eFound != npos) {
fm[eFound][k] = - tPhase->charge(k); m_formulaMatrix(k,eFound) = - tPhase->charge(k);
} }
} }
if (cne) { if (cne) {
for (size_t k = 0; k < ns; k++) { for (size_t k = 0; k < ns; k++) {
fm[ChargeNeutralityElement][k] = tPhase->charge(k); m_formulaMatrix(k,ChargeNeutralityElement) = tPhase->charge(k);
} }
} }
@ -1285,9 +1277,9 @@ void vcs_VolPhase::setElementType(const size_t e, const int eType)
m_elementType[e] = eType; m_elementType[e] = eType;
} }
double const* const* vcs_VolPhase::getFormulaMatrix() const const Cantera::Array2D& vcs_VolPhase::getFormulaMatrix() const
{ {
return m_formulaMatrix.constBaseDataAddr(); return m_formulaMatrix;
} }
int vcs_VolPhase::speciesUnknownType(const size_t k) const int vcs_VolPhase::speciesUnknownType(const size_t k) const

48
src/equil/vcs_elem.cpp
View file

@ -21,7 +21,7 @@ void VCS_SOLVE::vcs_elab()
m_elemAbundances[j] = 0.0; m_elemAbundances[j] = 0.0;
for (size_t i = 0; i < m_numSpeciesTot; ++i) { for (size_t i = 0; i < m_numSpeciesTot; ++i) {
if (m_speciesUnknownType[i] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { if (m_speciesUnknownType[i] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
m_elemAbundances[j] += m_formulaMatrix[j][i] * m_molNumSpecies_old[i]; m_elemAbundances[j] += m_formulaMatrix(i,j) * m_molNumSpecies_old[i];
} }
} }
} }
@ -57,7 +57,7 @@ bool VCS_SOLVE::vcs_elabcheck(int ibound)
*/ */
bool multisign = false; bool multisign = false;
for (size_t kspec = 0; kspec < m_numSpeciesTot; kspec++) { for (size_t kspec = 0; kspec < m_numSpeciesTot; kspec++) {
double eval = m_formulaMatrix[i][kspec]; double eval = m_formulaMatrix(kspec,i);
if (eval < 0.0) { if (eval < 0.0) {
multisign = true; multisign = true;
} }
@ -98,7 +98,7 @@ void VCS_SOLVE::vcs_elabPhase(size_t iphase, double* const elemAbundPhase)
for (size_t i = 0; i < m_numSpeciesTot; ++i) { for (size_t i = 0; i < m_numSpeciesTot; ++i) {
if (m_speciesUnknownType[i] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { if (m_speciesUnknownType[i] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
if (m_phaseID[i] == iphase) { if (m_phaseID[i] == iphase) {
elemAbundPhase[j] += m_formulaMatrix[j][i] * m_molNumSpecies_old[i]; elemAbundPhase[j] += m_formulaMatrix(i,j) * m_molNumSpecies_old[i];
} }
} }
} }
@ -142,7 +142,7 @@ int VCS_SOLVE::vcs_elcorr(double aa[], double x[])
bool multisign = false; bool multisign = false;
for (size_t kspec = 0; kspec < m_numSpeciesTot; kspec++) { for (size_t kspec = 0; kspec < m_numSpeciesTot; kspec++) {
if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
double eval = m_formulaMatrix[i][kspec]; double eval = m_formulaMatrix(kspec,i);
if (eval < 0.0) { if (eval < 0.0) {
multisign = true; multisign = true;
} }
@ -155,7 +155,7 @@ int VCS_SOLVE::vcs_elcorr(double aa[], double x[])
if (numNonZero < 2) { if (numNonZero < 2) {
for (size_t kspec = 0; kspec < m_numSpeciesTot; kspec++) { for (size_t kspec = 0; kspec < m_numSpeciesTot; kspec++) {
if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
double eval = m_formulaMatrix[i][kspec]; double eval = m_formulaMatrix(kspec,i);
if (eval > 0.0) { if (eval > 0.0) {
m_molNumSpecies_old[kspec] = m_elemAbundancesGoal[i] / eval; m_molNumSpecies_old[kspec] = m_elemAbundancesGoal[i] / eval;
changed = true; changed = true;
@ -167,7 +167,7 @@ int VCS_SOLVE::vcs_elcorr(double aa[], double x[])
size_t compID = npos; size_t compID = npos;
for (size_t kspec = 0; kspec < m_numComponents; kspec++) { for (size_t kspec = 0; kspec < m_numComponents; kspec++) {
if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
double eval = m_formulaMatrix[i][kspec]; double eval = m_formulaMatrix(kspec,i);
if (eval > 0.0) { if (eval > 0.0) {
compID = kspec; compID = kspec;
numCompNonZero++; numCompNonZero++;
@ -178,10 +178,10 @@ int VCS_SOLVE::vcs_elcorr(double aa[], double x[])
double diff = m_elemAbundancesGoal[i]; double diff = m_elemAbundancesGoal[i];
for (size_t kspec = m_numComponents; kspec < m_numSpeciesTot; kspec++) { for (size_t kspec = m_numComponents; kspec < m_numSpeciesTot; kspec++) {
if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
double eval = m_formulaMatrix[i][kspec]; double eval = m_formulaMatrix(kspec,i);
diff -= eval * m_molNumSpecies_old[kspec]; diff -= eval * m_molNumSpecies_old[kspec];
} }
m_molNumSpecies_old[compID] = std::max(0.0,diff/m_formulaMatrix[i][compID]); m_molNumSpecies_old[compID] = std::max(0.0,diff/m_formulaMatrix(compID,i));
changed = true; changed = true;
} }
} }
@ -207,7 +207,7 @@ int VCS_SOLVE::vcs_elcorr(double aa[], double x[])
if (elType == VCS_ELEM_TYPE_ABSPOS) { if (elType == VCS_ELEM_TYPE_ABSPOS) {
for (size_t kspec = 0; kspec < m_numSpeciesTot; kspec++) { for (size_t kspec = 0; kspec < m_numSpeciesTot; kspec++) {
if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
double atomComp = m_formulaMatrix[i][kspec]; double atomComp = m_formulaMatrix(kspec,i);
if (atomComp > 0.0) { if (atomComp > 0.0) {
double maxPermissible = m_elemAbundancesGoal[i] / atomComp; double maxPermissible = m_elemAbundancesGoal[i] / atomComp;
if (m_molNumSpecies_old[kspec] > maxPermissible) { if (m_molNumSpecies_old[kspec] > maxPermissible) {
@ -255,7 +255,7 @@ int VCS_SOLVE::vcs_elcorr(double aa[], double x[])
retn = 1; retn = 1;
} }
for (size_t j = 0; j < m_numComponents; ++j) { for (size_t j = 0; j < m_numComponents; ++j) {
aa[j + i*m_numElemConstraints] = - m_formulaMatrix[j][i]; aa[j + i*m_numElemConstraints] = - m_formulaMatrix(i,j);
} }
} }
int info; int info;
@ -338,7 +338,7 @@ int VCS_SOLVE::vcs_elcorr(double aa[], double x[])
double saveDir = 0.0; double saveDir = 0.0;
bool goodSpec = true; bool goodSpec = true;
for (size_t i = 0; i < m_numComponents; ++i) { for (size_t i = 0; i < m_numComponents; ++i) {
double dir = m_formulaMatrix[i][kspec] * (m_elemAbundancesGoal[i] - m_elemAbundances[i]); double dir = m_formulaMatrix(kspec,i) * (m_elemAbundancesGoal[i] - m_elemAbundances[i]);
if (fabs(dir) > 1.0E-10) { if (fabs(dir) > 1.0E-10) {
if (dir > 0.0) { if (dir > 0.0) {
if (saveDir < 0.0) { if (saveDir < 0.0) {
@ -353,7 +353,7 @@ int VCS_SOLVE::vcs_elcorr(double aa[], double x[])
} }
saveDir = dir; saveDir = dir;
} else { } else {
if (m_formulaMatrix[i][kspec] != 0.) { if (m_formulaMatrix(kspec,i) != 0.) {
goodSpec = false; goodSpec = false;
break; break;
} }
@ -363,8 +363,8 @@ int VCS_SOLVE::vcs_elcorr(double aa[], double x[])
int its = 0; int its = 0;
double xx = 0.0; double xx = 0.0;
for (size_t i = 0; i < m_numComponents; ++i) { for (size_t i = 0; i < m_numComponents; ++i) {
if (m_formulaMatrix[i][kspec] != 0.0) { if (m_formulaMatrix(kspec,i) != 0.0) {
xx += (m_elemAbundancesGoal[i] - m_elemAbundances[i]) / m_formulaMatrix[i][kspec]; xx += (m_elemAbundancesGoal[i] - m_elemAbundances[i]) / m_formulaMatrix(kspec,i);
its++; its++;
} }
} }
@ -397,8 +397,8 @@ int VCS_SOLVE::vcs_elcorr(double aa[], double x[])
(m_elType[i] == VCS_ELEM_TYPE_ABSPOS && m_elemAbundancesGoal[i] == 0.0)) { (m_elType[i] == VCS_ELEM_TYPE_ABSPOS && m_elemAbundancesGoal[i] == 0.0)) {
for (size_t kspec = 0; kspec < m_numSpeciesRdc; kspec++) { for (size_t kspec = 0; kspec < m_numSpeciesRdc; kspec++) {
if (m_elemAbundances[i] > 0.0) { if (m_elemAbundances[i] > 0.0) {
if (m_formulaMatrix[i][kspec] < 0.0) { if (m_formulaMatrix(kspec,i) < 0.0) {
m_molNumSpecies_old[kspec] -= m_elemAbundances[i] / m_formulaMatrix[i][kspec] ; m_molNumSpecies_old[kspec] -= m_elemAbundances[i] / m_formulaMatrix(kspec,i) ;
if (m_molNumSpecies_old[kspec] < 0.0) { if (m_molNumSpecies_old[kspec] < 0.0) {
m_molNumSpecies_old[kspec] = 0.0; m_molNumSpecies_old[kspec] = 0.0;
} }
@ -407,8 +407,8 @@ int VCS_SOLVE::vcs_elcorr(double aa[], double x[])
} }
} }
if (m_elemAbundances[i] < 0.0) { if (m_elemAbundances[i] < 0.0) {
if (m_formulaMatrix[i][kspec] > 0.0) { if (m_formulaMatrix(kspec,i) > 0.0) {
m_molNumSpecies_old[kspec] -= m_elemAbundances[i] / m_formulaMatrix[i][kspec]; m_molNumSpecies_old[kspec] -= m_elemAbundances[i] / m_formulaMatrix(kspec,i);
if (m_molNumSpecies_old[kspec] < 0.0) { if (m_molNumSpecies_old[kspec] < 0.0) {
m_molNumSpecies_old[kspec] = 0.0; m_molNumSpecies_old[kspec] = 0.0;
} }
@ -435,13 +435,13 @@ int VCS_SOLVE::vcs_elcorr(double aa[], double x[])
bool useZeroed = true; bool useZeroed = true;
for (size_t kspec = 0; kspec < m_numSpeciesRdc; kspec++) { for (size_t kspec = 0; kspec < m_numSpeciesRdc; kspec++) {
if (dev < 0.0) { if (dev < 0.0) {
if (m_formulaMatrix[i][kspec] < 0.0) { if (m_formulaMatrix(kspec,i) < 0.0) {
if (m_molNumSpecies_old[kspec] > 0.0) { if (m_molNumSpecies_old[kspec] > 0.0) {
useZeroed = false; useZeroed = false;
} }
} }
} else { } else {
if (m_formulaMatrix[i][kspec] > 0.0) { if (m_formulaMatrix(kspec,i) > 0.0) {
if (m_molNumSpecies_old[kspec] > 0.0) { if (m_molNumSpecies_old[kspec] > 0.0) {
useZeroed = false; useZeroed = false;
} }
@ -451,8 +451,8 @@ int VCS_SOLVE::vcs_elcorr(double aa[], double x[])
for (size_t kspec = 0; kspec < m_numSpeciesRdc; kspec++) { for (size_t kspec = 0; kspec < m_numSpeciesRdc; kspec++) {
if (m_molNumSpecies_old[kspec] > 0.0 || useZeroed) { if (m_molNumSpecies_old[kspec] > 0.0 || useZeroed) {
if (dev < 0.0) { if (dev < 0.0) {
if (m_formulaMatrix[i][kspec] < 0.0) { if (m_formulaMatrix(kspec,i) < 0.0) {
double delta = dev / m_formulaMatrix[i][kspec] ; double delta = dev / m_formulaMatrix(kspec,i) ;
m_molNumSpecies_old[kspec] += delta; m_molNumSpecies_old[kspec] += delta;
if (m_molNumSpecies_old[kspec] < 0.0) { if (m_molNumSpecies_old[kspec] < 0.0) {
m_molNumSpecies_old[kspec] = 0.0; m_molNumSpecies_old[kspec] = 0.0;
@ -462,8 +462,8 @@ int VCS_SOLVE::vcs_elcorr(double aa[], double x[])
} }
} }
if (dev > 0.0) { if (dev > 0.0) {
if (m_formulaMatrix[i][kspec] > 0.0) { if (m_formulaMatrix(kspec,i) > 0.0) {
double delta = dev / m_formulaMatrix[i][kspec] ; double delta = dev / m_formulaMatrix(kspec,i) ;
m_molNumSpecies_old[kspec] += delta; m_molNumSpecies_old[kspec] += delta;
if (m_molNumSpecies_old[kspec] < 0.0) { if (m_molNumSpecies_old[kspec] < 0.0) {
m_molNumSpecies_old[kspec] = 0.0; m_molNumSpecies_old[kspec] = 0.0;

4
src/equil/vcs_elem_rearrange.cpp
View file

@ -102,7 +102,7 @@ int VCS_SOLVE::vcs_elem_rearrange(double* const aw, double* const sa,
* from the current component. * from the current component.
*/ */
for (size_t j = 0; j < ncomponents; ++j) { for (size_t j = 0; j < ncomponents; ++j) {
sm[j + jr*ncomponents] = m_formulaMatrix[k][j]; sm[j + jr*ncomponents] = m_formulaMatrix(j,k);
} }
if (jl > 0) { if (jl > 0) {
/* /*
@ -204,7 +204,7 @@ void VCS_SOLVE::vcs_switch_elem_pos(size_t ipos, size_t jpos)
std::swap(m_elType[ipos], m_elType[jpos]); std::swap(m_elType[ipos], m_elType[jpos]);
std::swap(m_elementActive[ipos], m_elementActive[jpos]); std::swap(m_elementActive[ipos], m_elementActive[jpos]);
for (size_t j = 0; j < m_numSpeciesTot; ++j) { for (size_t j = 0; j < m_numSpeciesTot; ++j) {
std::swap(m_formulaMatrix[ipos][j], m_formulaMatrix[jpos][j]); std::swap(m_formulaMatrix(j,ipos), m_formulaMatrix(j,jpos));
} }
std::swap(m_elementName[ipos], m_elementName[jpos]); std::swap(m_elementName[ipos], m_elementName[jpos]);
} }

6
src/equil/vcs_inest.cpp
View file

@ -51,7 +51,7 @@ void VCS_SOLVE::vcs_inest(double* const aw, double* const sa, double* const sm,
if (m_elementActive[j]) { if (m_elementActive[j]) {
double tmp = 0.0; double tmp = 0.0;
for (size_t kspec = 0; kspec < nspecies; ++kspec) { for (size_t kspec = 0; kspec < nspecies; ++kspec) {
tmp += m_formulaMatrix[j][kspec] * m_molNumSpecies_old[kspec]; tmp += m_formulaMatrix(kspec,j) * m_molNumSpecies_old[kspec];
} }
plogf("%s ", pprefix); plogf("%s ", pprefix);
plogf(" %-9.9s", (m_elementName[j]).c_str()); plogf(" %-9.9s", (m_elementName[j]).c_str());
@ -184,11 +184,11 @@ void VCS_SOLVE::vcs_inest(double* const aw, double* const sa, double* const sm,
* exp(-m_deltaGRxn_new[irxn]); * exp(-m_deltaGRxn_new[irxn]);
for (size_t k = 0; k < m_numComponents; ++k) { for (size_t k = 0; k < m_numComponents; ++k) {
m_deltaMolNumSpecies[k] += m_stoichCoeffRxnMatrix[irxn][k] * m_deltaMolNumSpecies[kspec]; m_deltaMolNumSpecies[k] += m_stoichCoeffRxnMatrix(k,irxn) * m_deltaMolNumSpecies[kspec];
} }
for (iph = 0; iph < m_numPhases; iph++) { for (iph = 0; iph < m_numPhases; iph++) {
m_deltaPhaseMoles[iph] += m_deltaMolNumPhase[irxn][iph] * m_deltaMolNumSpecies[kspec]; m_deltaPhaseMoles[iph] += m_deltaMolNumPhase(iph,irxn) * m_deltaMolNumSpecies[kspec];
} }
} }
} }

34
src/equil/vcs_phaseStability.cpp
View file

@ -66,7 +66,7 @@ bool VCS_SOLVE::vcs_popPhasePossible(const size_t iphasePop) const
*/ */
for (size_t j = 0; j < m_numComponents; ++j) { for (size_t j = 0; j < m_numComponents; ++j) {
if (m_elType[j] == VCS_ELEM_TYPE_ABSPOS) { if (m_elType[j] == VCS_ELEM_TYPE_ABSPOS) {
double stoicC = m_stoichCoeffRxnMatrix[irxn][j]; double stoicC = m_stoichCoeffRxnMatrix(j,irxn);
if (stoicC != 0.0) { if (stoicC != 0.0) {
double negChangeComp = - stoicC; double negChangeComp = - stoicC;
if (negChangeComp > 0.0) { if (negChangeComp > 0.0) {
@ -91,11 +91,11 @@ bool VCS_SOLVE::vcs_popPhasePossible(const size_t iphasePop) const
for (size_t jrxn = 0; jrxn < m_numRxnRdc; jrxn++) { for (size_t jrxn = 0; jrxn < m_numRxnRdc; jrxn++) {
bool foundJrxn = false; bool foundJrxn = false;
// First, if the component is a product of the reaction // First, if the component is a product of the reaction
if (m_stoichCoeffRxnMatrix[jrxn][kspec] > 0.0) { if (m_stoichCoeffRxnMatrix(kspec,jrxn) > 0.0) {
foundJrxn = true; foundJrxn = true;
// We can do the reaction if all other reactant components have positive mole fractions // We can do the reaction if all other reactant components have positive mole fractions
for (size_t kcomp = 0; kcomp < m_numComponents; kcomp++) { for (size_t kcomp = 0; kcomp < m_numComponents; kcomp++) {
if (m_stoichCoeffRxnMatrix[jrxn][kcomp] < 0.0) { if (m_stoichCoeffRxnMatrix(kcomp,jrxn) < 0.0) {
if (m_molNumSpecies_old[kcomp] <= VCS_DELETE_ELEMENTABS_CUTOFF*0.5) { if (m_molNumSpecies_old[kcomp] <= VCS_DELETE_ELEMENTABS_CUTOFF*0.5) {
foundJrxn = false; foundJrxn = false;
} }
@ -106,7 +106,7 @@ bool VCS_SOLVE::vcs_popPhasePossible(const size_t iphasePop) const
} }
} }
// Second we are here if the component is a reactant in the reaction, and the reaction goes backwards. // Second we are here if the component is a reactant in the reaction, and the reaction goes backwards.
else if (m_stoichCoeffRxnMatrix[jrxn][kspec] < 0.0) { else if (m_stoichCoeffRxnMatrix(kspec,jrxn) < 0.0) {
foundJrxn = true; foundJrxn = true;
size_t jspec = jrxn + m_numComponents; size_t jspec = jrxn + m_numComponents;
if (m_molNumSpecies_old[jspec] <= VCS_DELETE_ELEMENTABS_CUTOFF*0.5) { if (m_molNumSpecies_old[jspec] <= VCS_DELETE_ELEMENTABS_CUTOFF*0.5) {
@ -115,7 +115,7 @@ bool VCS_SOLVE::vcs_popPhasePossible(const size_t iphasePop) const
} }
// We can do the backwards reaction if all of the product components species are positive // We can do the backwards reaction if all of the product components species are positive
for (size_t kcomp = 0; kcomp < m_numComponents; kcomp++) { for (size_t kcomp = 0; kcomp < m_numComponents; kcomp++) {
if (m_stoichCoeffRxnMatrix[jrxn][kcomp] > 0.0) { if (m_stoichCoeffRxnMatrix(kcomp,jrxn) > 0.0) {
if (m_molNumSpecies_old[kcomp] <= VCS_DELETE_ELEMENTABS_CUTOFF*0.5) { if (m_molNumSpecies_old[kcomp] <= VCS_DELETE_ELEMENTABS_CUTOFF*0.5) {
foundJrxn = false; foundJrxn = false;
} }
@ -162,7 +162,7 @@ int VCS_SOLVE::vcs_phasePopDeterminePossibleList()
vcs_VolPhase* Vphase = m_VolPhaseList[iph]; vcs_VolPhase* Vphase = m_VolPhaseList[iph];
int existence = Vphase->exists(); int existence = Vphase->exists();
if (existence < 0) { if (existence < 0) {
if (m_stoichCoeffRxnMatrix[irxn][j] > 0.0) { if (m_stoichCoeffRxnMatrix(j,irxn) > 0.0) {
if (std::find(jList.begin(), jList.end(), iph) != jList.end()) { if (std::find(jList.begin(), jList.end(), iph) != jList.end()) {
jList.push_back(iph); jList.push_back(iph);
} }
@ -198,13 +198,13 @@ int VCS_SOLVE::vcs_phasePopDeterminePossibleList()
for (size_t j = 0; j < m_numComponents; j++) { for (size_t j = 0; j < m_numComponents; j++) {
if (m_elType[j] == VCS_ELEM_TYPE_ABSPOS) { if (m_elType[j] == VCS_ELEM_TYPE_ABSPOS) {
if (m_molNumSpecies_old[j] <= 0.0) { if (m_molNumSpecies_old[j] <= 0.0) {
if (m_stoichCoeffRxnMatrix[irxn][j] < 0.0) { if (m_stoichCoeffRxnMatrix(j,irxn) < 0.0) {
bool foundPos = false; bool foundPos = false;
for (size_t kk = 0; kk < nsp; kk++) { for (size_t kk = 0; kk < nsp; kk++) {
size_t kkspec = Vphase->spGlobalIndexVCS(kk); size_t kkspec = Vphase->spGlobalIndexVCS(kk);
if (kkspec >= m_numComponents) { if (kkspec >= m_numComponents) {
size_t iirxn = kkspec - m_numComponents; size_t iirxn = kkspec - m_numComponents;
if (m_stoichCoeffRxnMatrix[iirxn][j] > 0.0) { if (m_stoichCoeffRxnMatrix(j,iirxn) > 0.0) {
foundPos = true; foundPos = true;
} }
} }
@ -393,11 +393,10 @@ int VCS_SOLVE::vcs_popPhaseRxnStepSizes(const size_t iphasePop)
// Section for a single-species phase // Section for a single-species phase
if (Vphase->m_singleSpecies) { if (Vphase->m_singleSpecies) {
double s = 0.0; double s = 0.0;
double* dnPhase_irxn = m_deltaMolNumPhase[irxn];
for (size_t j = 0; j < m_numComponents; ++j) { for (size_t j = 0; j < m_numComponents; ++j) {
if (!m_SSPhase[j]) { if (!m_SSPhase[j]) {
if (m_molNumSpecies_old[j] > 0.0) { if (m_molNumSpecies_old[j] > 0.0) {
s += SQUARE(m_stoichCoeffRxnMatrix[irxn][j]) / m_molNumSpecies_old[j]; s += SQUARE(m_stoichCoeffRxnMatrix(j,irxn)) / m_molNumSpecies_old[j];
} }
} }
} }
@ -405,7 +404,7 @@ int VCS_SOLVE::vcs_popPhaseRxnStepSizes(const size_t iphasePop)
Vphase = m_VolPhaseList[j]; Vphase = m_VolPhaseList[j];
if (! Vphase->m_singleSpecies) { if (! Vphase->m_singleSpecies) {
if (m_tPhaseMoles_old[j] > 0.0) { if (m_tPhaseMoles_old[j] > 0.0) {
s -= SQUARE(dnPhase_irxn[j]) / m_tPhaseMoles_old[j]; s -= SQUARE(m_deltaMolNumPhase(j,irxn)) / m_tPhaseMoles_old[j];
} }
} }
} }
@ -423,7 +422,7 @@ int VCS_SOLVE::vcs_popPhaseRxnStepSizes(const size_t iphasePop)
* section to do damping of the m_deltaMolNumSpecies[] * section to do damping of the m_deltaMolNumSpecies[]
*/ */
for (size_t j = 0; j < m_numComponents; ++j) { for (size_t j = 0; j < m_numComponents; ++j) {
double stoicC = m_stoichCoeffRxnMatrix[irxn][j]; double stoicC = m_stoichCoeffRxnMatrix(j,irxn);
if (stoicC != 0.0) { if (stoicC != 0.0) {
if (m_elType[j] == VCS_ELEM_TYPE_ABSPOS) { if (m_elType[j] == VCS_ELEM_TYPE_ABSPOS) {
double negChangeComp = - stoicC * m_deltaMolNumSpecies[kspec]; double negChangeComp = - stoicC * m_deltaMolNumSpecies[kspec];
@ -468,7 +467,7 @@ int VCS_SOLVE::vcs_popPhaseRxnStepSizes(const size_t iphasePop)
if (kspec >= m_numComponents) { if (kspec >= m_numComponents) {
irxn = kspec - m_numComponents; irxn = kspec - m_numComponents;
for (size_t j = 0; j < m_numComponents; ++j) { for (size_t j = 0; j < m_numComponents; ++j) {
double stoicC = m_stoichCoeffRxnMatrix[irxn][j]; double stoicC = m_stoichCoeffRxnMatrix(j,irxn);
if (stoicC != 0.0) { if (stoicC != 0.0) {
if (m_elType[j] == VCS_ELEM_TYPE_ABSPOS) { if (m_elType[j] == VCS_ELEM_TYPE_ABSPOS) {
molNumSpecies_tmp[j] += stoicC * delmol; molNumSpecies_tmp[j] += stoicC * delmol;
@ -628,7 +627,7 @@ double VCS_SOLVE::vcs_phaseStabilityTest(const size_t iph)
size_t kspec = Vphase->spGlobalIndexVCS(k); size_t kspec = Vphase->spGlobalIndexVCS(k);
if (kspec >= m_numComponents) { if (kspec >= m_numComponents) {
size_t irxn = kspec - m_numComponents; size_t irxn = kspec - m_numComponents;
fracDelta_old[kc] += m_stoichCoeffRxnMatrix[irxn][kc_spec] * fracDelta_old[k]; fracDelta_old[kc] += m_stoichCoeffRxnMatrix(kc_spec,irxn) * fracDelta_old[k];
} }
} }
} }
@ -687,10 +686,9 @@ double VCS_SOLVE::vcs_phaseStabilityTest(const size_t iph)
if (i == 0) { if (i == 0) {
m_deltaGRxn_Deficient[irxn] = m_deltaGRxn_old[irxn]; m_deltaGRxn_Deficient[irxn] = m_deltaGRxn_old[irxn];
} }
double* dtmp_ptr = m_stoichCoeffRxnMatrix[irxn]; if (m_stoichCoeffRxnMatrix(kc_spec,irxn) != 0.0) {
if (dtmp_ptr[kc_spec] != 0.0) {
m_deltaGRxn_Deficient[irxn] += m_deltaGRxn_Deficient[irxn] +=
dtmp_ptr[kc_spec] * (m_feSpecies_Deficient[kc_spec]- m_feSpecies_old[kc_spec]); m_stoichCoeffRxnMatrix(kc_spec,irxn) * (m_feSpecies_Deficient[kc_spec]- m_feSpecies_old[kc_spec]);
} }
} }
@ -743,7 +741,7 @@ double VCS_SOLVE::vcs_phaseStabilityTest(const size_t iph)
size_t kspec = Vphase->spGlobalIndexVCS(k); size_t kspec = Vphase->spGlobalIndexVCS(k);
if (kspec >= m_numComponents) { if (kspec >= m_numComponents) {
size_t irxn = kspec - m_numComponents; size_t irxn = kspec - m_numComponents;
fracDelta_raw[kc] += m_stoichCoeffRxnMatrix[irxn][kc_spec] * fracDelta_raw[k]; fracDelta_raw[kc] += m_stoichCoeffRxnMatrix(kc_spec,irxn) * fracDelta_raw[k];
} }
} }
} }

2
src/equil/vcs_prep.cpp
View file

@ -213,7 +213,7 @@ int VCS_SOLVE::vcs_prep()
vcs_vdzero(m_feSpecies_old, m_numSpeciesTot); vcs_vdzero(m_feSpecies_old, m_numSpeciesTot);
vcs_vdzero(m_feSpecies_new, m_numSpeciesTot); vcs_vdzero(m_feSpecies_new, m_numSpeciesTot);
vcs_vdzero(m_molNumSpecies_new, m_numSpeciesTot); vcs_vdzero(m_molNumSpecies_new, m_numSpeciesTot);
vcs_dzero(&(m_deltaMolNumPhase[0][0]), m_numSpeciesTot * m_numPhases); vcs_dzero(&(m_deltaMolNumPhase(0,0)), m_numSpeciesTot * m_numPhases);
vcs_izero(&(m_phaseParticipation[0][0]), m_numSpeciesTot * m_numPhases); vcs_izero(&(m_phaseParticipation[0][0]), m_numSpeciesTot * m_numPhases);
vcs_dzero(VCS_DATA_PTR(m_deltaPhaseMoles), m_numPhases); vcs_dzero(VCS_DATA_PTR(m_deltaPhaseMoles), m_numPhases);
vcs_dzero(VCS_DATA_PTR(m_tPhaseMoles_new), m_numPhases); vcs_dzero(VCS_DATA_PTR(m_tPhaseMoles_new), m_numPhases);

13
src/equil/vcs_prob.cpp
View file

@ -73,7 +73,7 @@ VCS_PROB::VCS_PROB(size_t nsp, size_t nel, size_t nph) :
w.resize(nspecies, 0.0); w.resize(nspecies, 0.0);
mf.resize(nspecies, 0.0); mf.resize(nspecies, 0.0);
gai.resize(ne, 0.0); gai.resize(ne, 0.0);
FormulaMatrix.resize(ne, nspecies, 0.0); FormulaMatrix.resize(nspecies, ne, 0.0);
SpeciesUnknownType.resize(nspecies, VCS_SPECIES_TYPE_MOLNUM); SpeciesUnknownType.resize(nspecies, VCS_SPECIES_TYPE_MOLNUM);
VolPM.resize(nspecies, 0.0); VolPM.resize(nspecies, 0.0);
PhaseID.resize(nspecies, npos); PhaseID.resize(nspecies, npos);
@ -123,7 +123,7 @@ void VCS_PROB::resizeSpecies(size_t nsp, int force)
m_gibbsSpecies.resize(nsp, 0.0); m_gibbsSpecies.resize(nsp, 0.0);
w.resize(nsp, 0.0); w.resize(nsp, 0.0);
mf.resize(nsp, 0.0); mf.resize(nsp, 0.0);
FormulaMatrix.resize(NE0, nsp, 0.0); FormulaMatrix.resize(nsp, NE0, 0.0);
SpeciesUnknownType.resize(nsp, VCS_SPECIES_TYPE_MOLNUM); SpeciesUnknownType.resize(nsp, VCS_SPECIES_TYPE_MOLNUM);
VolPM.resize(nsp, 0.0); VolPM.resize(nsp, 0.0);
PhaseID.resize(nsp, 0); PhaseID.resize(nsp, 0);
@ -143,7 +143,7 @@ void VCS_PROB::resizeElements(size_t nel, int force)
{ {
if (force || nel > NE0) { if (force || nel > NE0) {
gai.resize(nel, 0.0); gai.resize(nel, 0.0);
FormulaMatrix.resize(nel, NSPECIES0, 0.0); FormulaMatrix.resize(NSPECIES0, nel, 0.0);
ElName.resize(nel, ""); ElName.resize(nel, "");
m_elType.resize(nel, VCS_ELEM_TYPE_ABSPOS); m_elType.resize(nel, VCS_ELEM_TYPE_ABSPOS);
ElActive.resize(nel, 1); ElActive.resize(nel, 1);
@ -157,13 +157,12 @@ void VCS_PROB::resizeElements(size_t nel, int force)
void VCS_PROB::set_gai() void VCS_PROB::set_gai()
{ {
double* ElemAbund = VCS_DATA_PTR(gai); double* ElemAbund = VCS_DATA_PTR(gai);
double* const* const fm = FormulaMatrix.baseDataAddr();
vcs_dzero(ElemAbund, ne); vcs_dzero(ElemAbund, ne);
for (size_t j = 0; j < ne; j++) { for (size_t j = 0; j < ne; j++) {
for (size_t kspec = 0; kspec < nspecies; kspec++) { for (size_t kspec = 0; kspec < nspecies; kspec++) {
if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { if (SpeciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
ElemAbund[j] += fm[j][kspec] * w[kspec]; ElemAbund[j] += FormulaMatrix(kspec,j) * w[kspec];
} }
} }
} }
@ -345,13 +344,13 @@ size_t VCS_PROB::addOnePhaseSpecies(vcs_VolPhase* volPhase, size_t k, size_t kT)
plogf("Shouldn't be here\n"); plogf("Shouldn't be here\n");
exit(EXIT_FAILURE); exit(EXIT_FAILURE);
} }
double const* const* const fm = volPhase->getFormulaMatrix(); const Cantera::Array2D& fm = volPhase->getFormulaMatrix();
for (size_t eVP = 0; eVP < volPhase->nElemConstraints(); eVP++) { for (size_t eVP = 0; eVP < volPhase->nElemConstraints(); eVP++) {
size_t e = volPhase->elemGlobalIndex(eVP); size_t e = volPhase->elemGlobalIndex(eVP);
if (DEBUG_MODE_ENABLED && e == npos) { if (DEBUG_MODE_ENABLED && e == npos) {
exit(EXIT_FAILURE); exit(EXIT_FAILURE);
} }
FormulaMatrix[e][kT] = fm[eVP][k]; FormulaMatrix(kT,e) = fm(k,eVP);
} }
/* /*
* Tell the phase object about the current position of the * Tell the phase object about the current position of the

2
src/equil/vcs_report.cpp
View file

@ -185,7 +185,7 @@ int VCS_SOLVE::vcs_report(int iconv)
plogf("%-10.10s", m_speciesName[kspec].c_str()); plogf("%-10.10s", m_speciesName[kspec].c_str());
plogf("|%10.3g |", m_molNumSpecies_old[kspec]*molScale); plogf("|%10.3g |", m_molNumSpecies_old[kspec]*molScale);
for (size_t j = 0; j < m_numComponents; j++) { for (size_t j = 0; j < m_numComponents; j++) {
plogf(" %6.2f", m_stoichCoeffRxnMatrix[irxn][j]); plogf(" %6.2f", m_stoichCoeffRxnMatrix(j,irxn));
} }
plogf(" |%10.3g |", m_deltaGRxn_new[irxn]); plogf(" |%10.3g |", m_deltaGRxn_new[irxn]);
plogf("\n"); plogf("\n");

52
src/equil/vcs_rxnadj.cpp
View file

@ -68,9 +68,6 @@ size_t VCS_SOLVE::vcs_RxnStepSizes(int& forceComponentCalc, size_t& kSpecial)
sprintf(ANOTE, "ZeroedPhase: Phase is artificially zeroed"); sprintf(ANOTE, "ZeroedPhase: Phase is artificially zeroed");
} }
} else if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { } else if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
double* dnPhase_irxn = m_deltaMolNumPhase[irxn];
if (m_molNumSpecies_old[kspec] == 0.0 && (!m_SSPhase[kspec])) { if (m_molNumSpecies_old[kspec] == 0.0 && (!m_SSPhase[kspec])) {
/********************************************************************/ /********************************************************************/
/******* MULTISPECIES PHASE WITH total moles equal to zero *********/ /******* MULTISPECIES PHASE WITH total moles equal to zero *********/
@ -179,7 +176,7 @@ size_t VCS_SOLVE::vcs_RxnStepSizes(int& forceComponentCalc, size_t& kSpecial)
for (size_t j = 0; j < m_numComponents; ++j) { for (size_t j = 0; j < m_numComponents; ++j) {
if (!m_SSPhase[j]) { if (!m_SSPhase[j]) {
if (m_molNumSpecies_old[j] > 0.0) { if (m_molNumSpecies_old[j] > 0.0) {
s += SQUARE(m_stoichCoeffRxnMatrix[irxn][j]) / m_molNumSpecies_old[j]; s += SQUARE(m_stoichCoeffRxnMatrix(j,irxn)) / m_molNumSpecies_old[j];
} }
} }
} }
@ -187,7 +184,7 @@ size_t VCS_SOLVE::vcs_RxnStepSizes(int& forceComponentCalc, size_t& kSpecial)
vcs_VolPhase* Vphase = m_VolPhaseList[j]; vcs_VolPhase* Vphase = m_VolPhaseList[j];
if (!Vphase->m_singleSpecies) { if (!Vphase->m_singleSpecies) {
if (m_tPhaseMoles_old[j] > 0.0) { if (m_tPhaseMoles_old[j] > 0.0) {
s -= SQUARE(dnPhase_irxn[j]) / m_tPhaseMoles_old[j]; s -= SQUARE(m_deltaMolNumPhase(j,irxn)) / m_tPhaseMoles_old[j];
} }
} }
} }
@ -209,7 +206,7 @@ size_t VCS_SOLVE::vcs_RxnStepSizes(int& forceComponentCalc, size_t& kSpecial)
m_deltaMolNumSpecies[kspec] = -m_deltaGRxn_new[irxn] / s; m_deltaMolNumSpecies[kspec] = -m_deltaGRxn_new[irxn] / s;
// New section to do damping of the m_deltaMolNumSpecies[] // New section to do damping of the m_deltaMolNumSpecies[]
for (size_t j = 0; j < m_numComponents; ++j) { for (size_t j = 0; j < m_numComponents; ++j) {
double stoicC = m_stoichCoeffRxnMatrix[irxn][j]; double stoicC = m_stoichCoeffRxnMatrix(j,irxn);
if (stoicC != 0.0) { if (stoicC != 0.0) {
double negChangeComp = -stoicC * m_deltaMolNumSpecies[kspec]; double negChangeComp = -stoicC * m_deltaMolNumSpecies[kspec];
if (negChangeComp > m_molNumSpecies_old[j]) { if (negChangeComp > m_molNumSpecies_old[j]) {
@ -259,8 +256,8 @@ size_t VCS_SOLVE::vcs_RxnStepSizes(int& forceComponentCalc, size_t& kSpecial)
dss = m_molNumSpecies_old[kspec]; dss = m_molNumSpecies_old[kspec];
k = kspec; k = kspec;
for (size_t j = 0; j < m_numComponents; ++j) { for (size_t j = 0; j < m_numComponents; ++j) {
if (m_stoichCoeffRxnMatrix[irxn][j] > 0.0) { if (m_stoichCoeffRxnMatrix(j,irxn) > 0.0) {
double xx = m_molNumSpecies_old[j] / m_stoichCoeffRxnMatrix[irxn][j]; double xx = m_molNumSpecies_old[j] / m_stoichCoeffRxnMatrix(j,irxn);
if (xx < dss) { if (xx < dss) {
dss = xx; dss = xx;
k = j; k = j;
@ -271,8 +268,8 @@ size_t VCS_SOLVE::vcs_RxnStepSizes(int& forceComponentCalc, size_t& kSpecial)
} else { } else {
dss = 1.0e10; dss = 1.0e10;
for (size_t j = 0; j < m_numComponents; ++j) { for (size_t j = 0; j < m_numComponents; ++j) {
if (m_stoichCoeffRxnMatrix[irxn][j] < 0.0) { if (m_stoichCoeffRxnMatrix(j,irxn) < 0.0) {
double xx = -m_molNumSpecies_old[j] / m_stoichCoeffRxnMatrix[irxn][j]; double xx = -m_molNumSpecies_old[j] / m_stoichCoeffRxnMatrix(j,irxn);
if (xx < dss) { if (xx < dss) {
dss = xx; dss = xx;
k = j; k = j;
@ -318,7 +315,7 @@ size_t VCS_SOLVE::vcs_RxnStepSizes(int& forceComponentCalc, size_t& kSpecial)
} }
m_deltaMolNumSpecies[kspec] = dss; m_deltaMolNumSpecies[kspec] = dss;
for (size_t j = 0; j < m_numComponents; ++j) { for (size_t j = 0; j < m_numComponents; ++j) {
m_deltaMolNumSpecies[j] = dss * m_stoichCoeffRxnMatrix[irxn][j]; m_deltaMolNumSpecies[j] = dss * m_stoichCoeffRxnMatrix(j,irxn);
} }
iphDel = m_phaseID[k]; iphDel = m_phaseID[k];
@ -398,8 +395,6 @@ int VCS_SOLVE::vcs_rxn_adj_cg()
} }
size_t kspec = m_indexRxnToSpecies[irxn]; size_t kspec = m_indexRxnToSpecies[irxn];
double* dnPhase_irxn = m_deltaMolNumPhase[irxn];
if (m_molNumSpecies_old[kspec] == 0.0 && (!m_SSPhase[kspec])) { if (m_molNumSpecies_old[kspec] == 0.0 && (!m_SSPhase[kspec])) {
/* *******************************************************************/ /* *******************************************************************/
/* **** MULTISPECIES PHASE WITH total moles equal to zero ************/ /* **** MULTISPECIES PHASE WITH total moles equal to zero ************/
@ -467,13 +462,13 @@ int VCS_SOLVE::vcs_rxn_adj_cg()
} }
for (size_t j = 0; j < m_numComponents; ++j) { for (size_t j = 0; j < m_numComponents; ++j) {
if (!m_SSPhase[j]) { if (!m_SSPhase[j]) {
s += SQUARE(m_stoichCoeffRxnMatrix[irxn][j]) / m_molNumSpecies_old[j]; s += SQUARE(m_stoichCoeffRxnMatrix(j,irxn)) / m_molNumSpecies_old[j];
} }
} }
for (size_t j = 0; j < m_numPhases; j++) { for (size_t j = 0; j < m_numPhases; j++) {
if (!(m_VolPhaseList[j])->m_singleSpecies) { if (!(m_VolPhaseList[j])->m_singleSpecies) {
if (m_tPhaseMoles_old[j] > 0.0) { if (m_tPhaseMoles_old[j] > 0.0) {
s -= SQUARE(dnPhase_irxn[j]) / m_tPhaseMoles_old[j]; s -= SQUARE(m_deltaMolNumPhase(j,irxn)) / m_tPhaseMoles_old[j];
} }
} }
} }
@ -497,8 +492,8 @@ int VCS_SOLVE::vcs_rxn_adj_cg()
dss = m_molNumSpecies_old[kspec]; dss = m_molNumSpecies_old[kspec];
k = kspec; k = kspec;
for (size_t j = 0; j < m_numComponents; ++j) { for (size_t j = 0; j < m_numComponents; ++j) {
if (m_stoichCoeffRxnMatrix[irxn][j] > 0.0) { if (m_stoichCoeffRxnMatrix(j,irxn) > 0.0) {
double xx = m_molNumSpecies_old[j] / m_stoichCoeffRxnMatrix[irxn][j]; double xx = m_molNumSpecies_old[j] / m_stoichCoeffRxnMatrix(j,irxn);
if (xx < dss) { if (xx < dss) {
dss = xx; dss = xx;
k = j; k = j;
@ -509,8 +504,8 @@ int VCS_SOLVE::vcs_rxn_adj_cg()
} else { } else {
dss = 1.0e10; dss = 1.0e10;
for (size_t j = 0; j < m_numComponents; ++j) { for (size_t j = 0; j < m_numComponents; ++j) {
if (m_stoichCoeffRxnMatrix[irxn][j] < 0.0) { if (m_stoichCoeffRxnMatrix(j,irxn) < 0.0) {
double xx = -m_molNumSpecies_old[j] / m_stoichCoeffRxnMatrix[irxn][j]; double xx = -m_molNumSpecies_old[j] / m_stoichCoeffRxnMatrix(j,irxn);
if (xx < dss) { if (xx < dss) {
dss = xx; dss = xx;
k = j; k = j;
@ -530,8 +525,8 @@ int VCS_SOLVE::vcs_rxn_adj_cg()
m_molNumSpecies_old[kspec] += dss; m_molNumSpecies_old[kspec] += dss;
m_tPhaseMoles_old[m_phaseID[kspec]] += dss; m_tPhaseMoles_old[m_phaseID[kspec]] += dss;
for (size_t j = 0; j < m_numComponents; ++j) { for (size_t j = 0; j < m_numComponents; ++j) {
m_molNumSpecies_old[j] += dss * m_stoichCoeffRxnMatrix[irxn][j]; m_molNumSpecies_old[j] += dss * m_stoichCoeffRxnMatrix(j,irxn);
m_tPhaseMoles_old[m_phaseID[j]] += dss * m_stoichCoeffRxnMatrix[irxn][j]; m_tPhaseMoles_old[m_phaseID[j]] += dss * m_stoichCoeffRxnMatrix(j,irxn);
} }
m_molNumSpecies_old[k] = 0.0; m_molNumSpecies_old[k] = 0.0;
m_tPhaseMoles_old[m_phaseID[k]] = 0.0; m_tPhaseMoles_old[m_phaseID[k]] = 0.0;
@ -607,11 +602,11 @@ double VCS_SOLVE::vcs_Hessian_actCoeff_diag(size_t irxn)
if (np_kspec < 1.0E-13) { if (np_kspec < 1.0E-13) {
np_kspec = 1.0E-13; np_kspec = 1.0E-13;
} }
double* sc_irxn = m_stoichCoeffRxnMatrix[irxn]; double* sc_irxn = m_stoichCoeffRxnMatrix.ptrColumn(irxn);
/* /*
* First the diagonal term of the Jacobian * First the diagonal term of the Jacobian
*/ */
double s = m_np_dLnActCoeffdMolNum[kspec][kspec] / np_kspec; double s = m_np_dLnActCoeffdMolNum(kspec,kspec) / np_kspec;
/* /*
* Next, the other terms. Note this only a loop over the components * Next, the other terms. Note this only a loop over the components
* So, it's not too expensive to calculate. * So, it's not too expensive to calculate.
@ -622,12 +617,12 @@ double VCS_SOLVE::vcs_Hessian_actCoeff_diag(size_t irxn)
if (m_phaseID[k] == m_phaseID[l]) { if (m_phaseID[k] == m_phaseID[l]) {
double np = m_tPhaseMoles_old[m_phaseID[k]]; double np = m_tPhaseMoles_old[m_phaseID[k]];
if (np > 0.0) { if (np > 0.0) {
s += sc_irxn[k] * sc_irxn[l] * m_np_dLnActCoeffdMolNum[k][l] / np; s += sc_irxn[k] * sc_irxn[l] * m_np_dLnActCoeffdMolNum(l,k) / np;
} }
} }
} }
if (kph == m_phaseID[l]) { if (kph == m_phaseID[l]) {
s += sc_irxn[l] * (m_np_dLnActCoeffdMolNum[kspec][l] + m_np_dLnActCoeffdMolNum[l][kspec]) / np_kspec; s += sc_irxn[l] * (m_np_dLnActCoeffdMolNum(l,kspec) + m_np_dLnActCoeffdMolNum(kspec,l)) / np_kspec;
} }
} }
@ -655,7 +650,7 @@ void VCS_SOLVE::vcs_CalcLnActCoeffJac(const double* const moleSpeciesVCS)
* -> This scatter calculation is carried out in the * -> This scatter calculation is carried out in the
* vcs_VolPhase object. * vcs_VolPhase object.
*/ */
Vphase->sendToVCS_LnActCoeffJac(m_np_dLnActCoeffdMolNum.baseDataAddr()); Vphase->sendToVCS_LnActCoeffJac(m_np_dLnActCoeffdMolNum);
} }
} }
} }
@ -671,9 +666,8 @@ double VCS_SOLVE::deltaG_Recalc_Rxn(const int stateCalc, const size_t irxn, cons
} }
} }
double deltaG = mu_i[kspec]; double deltaG = mu_i[kspec];
double* sc_irxn = m_stoichCoeffRxnMatrix[irxn];
for (size_t k = 0; k < m_numComponents; k++) { for (size_t k = 0; k < m_numComponents; k++) {
deltaG += sc_irxn[k] * mu_i[k]; deltaG += m_stoichCoeffRxnMatrix(k,irxn) * mu_i[k];
} }
return deltaG; return deltaG;
} }
@ -684,7 +678,7 @@ double VCS_SOLVE::vcs_line_search(const size_t irxn, const double dx_orig, char*
size_t kspec = m_indexRxnToSpecies[irxn]; size_t kspec = m_indexRxnToSpecies[irxn];
const int MAXITS = 10; const int MAXITS = 10;
double dx = dx_orig; double dx = dx_orig;
double* sc_irxn = m_stoichCoeffRxnMatrix[irxn]; double* sc_irxn = m_stoichCoeffRxnMatrix.ptrColumn(irxn);
double* molNumBase = VCS_DATA_PTR(m_molNumSpecies_old); double* molNumBase = VCS_DATA_PTR(m_molNumSpecies_old);
double* acBase = VCS_DATA_PTR(m_actCoeffSpecies_old); double* acBase = VCS_DATA_PTR(m_actCoeffSpecies_old);
double* ac = VCS_DATA_PTR(m_actCoeffSpecies_new); double* ac = VCS_DATA_PTR(m_actCoeffSpecies_new);

2
src/equil/vcs_setMolesLinProg.cpp
View file

@ -116,7 +116,7 @@ int VCS_SOLVE::vcs_setMolesLinProg()
ik = m_numComponents + irxn; ik = m_numComponents + irxn;
dg_rt = m_SSfeSpecies[ik]; dg_rt = m_SSfeSpecies[ik];
dxi_min = 1.0e10; dxi_min = 1.0e10;
const double* sc_irxn = m_stoichCoeffRxnMatrix[irxn]; const double* sc_irxn = m_stoichCoeffRxnMatrix.ptrColumn(irxn);
for (size_t jcomp = 0; jcomp < m_numElemConstraints; jcomp++) { for (size_t jcomp = 0; jcomp < m_numElemConstraints; jcomp++) {
dg_rt += m_SSfeSpecies[jcomp] * sc_irxn[jcomp]; dg_rt += m_SSfeSpecies[jcomp] * sc_irxn[jcomp];
} }

12
src/equil/vcs_solve.cpp
View file

@ -97,7 +97,7 @@ void VCS_SOLVE::vcs_initSizes(const size_t nspecies0, const size_t nelements,
* We will initialize sc[] to note the fact that it needs to be * We will initialize sc[] to note the fact that it needs to be
* filled with meaningful information. * filled with meaningful information.
*/ */
m_stoichCoeffRxnMatrix.resize(nspecies0, nelements, 0.0); m_stoichCoeffRxnMatrix.resize(nelements, nspecies0, 0.0);
m_scSize.resize(nspecies0, 0.0); m_scSize.resize(nspecies0, 0.0);
m_spSize.resize(nspecies0, 1.0); m_spSize.resize(nspecies0, 1.0);
@ -108,7 +108,7 @@ void VCS_SOLVE::vcs_initSizes(const size_t nspecies0, const size_t nelements,
m_speciesUnknownType.resize(nspecies0, VCS_SPECIES_TYPE_MOLNUM); m_speciesUnknownType.resize(nspecies0, VCS_SPECIES_TYPE_MOLNUM);
m_deltaMolNumPhase.resize(nspecies0, nphase0, 0.0); m_deltaMolNumPhase.resize(nphase0, nspecies0, 0.0);
m_phaseParticipation.resize(nspecies0, nphase0, 0); m_phaseParticipation.resize(nspecies0, nphase0, 0);
m_phasePhi.resize(nphase0, 0.0); m_phasePhi.resize(nphase0, 0.0);
@ -130,7 +130,7 @@ void VCS_SOLVE::vcs_initSizes(const size_t nspecies0, const size_t nelements,
m_TmpPhase.resize(nphase0, 0.0); m_TmpPhase.resize(nphase0, 0.0);
m_TmpPhase2.resize(nphase0, 0.0); m_TmpPhase2.resize(nphase0, 0.0);
m_formulaMatrix.resize(nelements, nspecies0); m_formulaMatrix.resize(nspecies0, nelements);
TPhInertMoles.resize(nphase0, 0.0); TPhInertMoles.resize(nphase0, 0.0);
@ -445,10 +445,10 @@ int VCS_SOLVE::vcs_prob_specifyFully(const VCS_PROB* pub)
for (size_t i = 0; i < nspecies; i++) { for (size_t i = 0; i < nspecies; i++) {
bool nonzero = false; bool nonzero = false;
for (size_t j = 0; j < nelements; j++) { for (size_t j = 0; j < nelements; j++) {
if (pub->FormulaMatrix[j][i] != 0.0) { if (pub->FormulaMatrix(i,j) != 0.0) {
nonzero = true; nonzero = true;
} }
m_formulaMatrix[j][i] = pub->FormulaMatrix[j][i]; m_formulaMatrix(i,j) = pub->FormulaMatrix(i,j);
} }
if (!nonzero) { if (!nonzero) {
plogf("vcs_prob_specifyFully:: species %d %s has a zero formula matrix!\n", i, plogf("vcs_prob_specifyFully:: species %d %s has a zero formula matrix!\n", i,
@ -522,7 +522,7 @@ int VCS_SOLVE::vcs_prob_specifyFully(const VCS_PROB* pub)
for (size_t kspec = 0; kspec < nspecies; kspec++) { for (size_t kspec = 0; kspec < nspecies; kspec++) {
if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
sum += m_molNumSpecies_old[kspec]; sum += m_molNumSpecies_old[kspec];
m_elemAbundancesGoal[j] += m_formulaMatrix[j][kspec] * m_molNumSpecies_old[kspec]; m_elemAbundancesGoal[j] += m_formulaMatrix(kspec,j) * m_molNumSpecies_old[kspec];
} }
} }
if (pub->m_elType[j] == VCS_ELEM_TYPE_LATTICERATIO) { if (pub->m_elType[j] == VCS_ELEM_TYPE_LATTICERATIO) {

135
src/equil/vcs_solve_TP.cpp
View file

@ -168,7 +168,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
for (size_t i = 0; i < m_numSpeciesTot; ++i) { for (size_t i = 0; i < m_numSpeciesTot; ++i) {
plogf(" %-18.18s", m_speciesName[i].c_str()); plogf(" %-18.18s", m_speciesName[i].c_str());
for (size_t j = 0; j < m_numElemConstraints; ++j) { for (size_t j = 0; j < m_numElemConstraints; ++j) {
plogf("% -7.3g ", m_formulaMatrix[j][i]); plogf("% -7.3g ", m_formulaMatrix(i,j));
} }
plogf(" %3d ", m_phaseID[i]); plogf(" %3d ", m_phaseID[i]);
writeline(' ', std::max(55-int(m_numElemConstraints)*8, 0), false); writeline(' ', std::max(55-int(m_numElemConstraints)*8, 0), false);
@ -603,7 +603,7 @@ void VCS_SOLVE::solve_tp_inner(size_t& iti, size_t& it1,
} }
for (size_t irxn = 0; irxn < m_numRxnRdc; irxn++) { for (size_t irxn = 0; irxn < m_numRxnRdc; irxn++) {
size_t kspec = m_indexRxnToSpecies[irxn]; size_t kspec = m_indexRxnToSpecies[irxn];
double* sc_irxn = m_stoichCoeffRxnMatrix[irxn]; double* sc_irxn = m_stoichCoeffRxnMatrix.ptrColumn(irxn);
size_t iph = m_phaseID[kspec]; size_t iph = m_phaseID[kspec];
vcs_VolPhase* Vphase = m_VolPhaseList[iph]; vcs_VolPhase* Vphase = m_VolPhaseList[iph];
if (DEBUG_MODE_ENABLED) { if (DEBUG_MODE_ENABLED) {
@ -662,7 +662,7 @@ void VCS_SOLVE::solve_tp_inner(size_t& iti, size_t& it1,
for (size_t j = 0; j < m_numElemConstraints; ++j) { for (size_t j = 0; j < m_numElemConstraints; ++j) {
int elType = m_elType[j]; int elType = m_elType[j];
if (elType == VCS_ELEM_TYPE_ABSPOS) { if (elType == VCS_ELEM_TYPE_ABSPOS) {
double atomComp = m_formulaMatrix[j][kspec]; double atomComp = m_formulaMatrix(kspec,j);
if (atomComp > 0.0) { if (atomComp > 0.0) {
double maxPermissible = m_elemAbundancesGoal[j] / atomComp; double maxPermissible = m_elemAbundancesGoal[j] / atomComp;
if (maxPermissible < VCS_DELETE_MINORSPECIES_CUTOFF) { if (maxPermissible < VCS_DELETE_MINORSPECIES_CUTOFF) {
@ -998,9 +998,8 @@ void VCS_SOLVE::solve_tp_inner(size_t& iti, size_t& it1,
* Calculate the tentative change in the total number of * Calculate the tentative change in the total number of
* moles in all of the phases * moles in all of the phases
*/ */
double* dnPhase_irxn = m_deltaMolNumPhase[irxn];
for (iph = 0; iph < m_numPhases; iph++) { for (iph = 0; iph < m_numPhases; iph++) {
m_deltaPhaseMoles[iph] += dx * dnPhase_irxn[iph]; m_deltaPhaseMoles[iph] += dx * m_deltaMolNumPhase(iph,irxn);
} }
} }
@ -1397,27 +1396,27 @@ void VCS_SOLVE::solve_tp_inner(size_t& iti, size_t& it1,
(m_molNumSpecies_old[j] * m_spSize[j] * 1.01); (m_molNumSpecies_old[j] * m_spSize[j] * 1.01);
} }
} }
if (doSwap && m_stoichCoeffRxnMatrix[i][j] != 0.0) { if (doSwap && m_stoichCoeffRxnMatrix(j,i) != 0.0) {
if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) { if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
plogf(" --- Get a new basis because "); plogf(" --- Get a new basis because ");
plogf("%s", m_speciesName[l].c_str()); plogf("%s", m_speciesName[l].c_str());
plogf(" is better than comp "); plogf(" is better than comp ");
plogf("%s", m_speciesName[j].c_str()); plogf("%s", m_speciesName[j].c_str());
plogf(" and share nonzero stoic: %-9.1f", plogf(" and share nonzero stoic: %-9.1f",
m_stoichCoeffRxnMatrix[i][j]); m_stoichCoeffRxnMatrix(j,i));
plogendl(); plogendl();
} }
forceComponentCalc = 1; forceComponentCalc = 1;
return; return;
} }
#ifdef DEBUG_NOT #ifdef DEBUG_NOT
if (m_speciesStatus[l] == VCS_SPECIES_ZEROEDMS && m_molNumSpecies_old[j] == 0.0 && m_stoichCoeffRxnMatrix[i][j] != 0.0 && dg[i] < 0.0) { if (m_speciesStatus[l] == VCS_SPECIES_ZEROEDMS && m_molNumSpecies_old[j] == 0.0 && m_stoichCoeffRxnMatrix(j,i) != 0.0 && dg[i] < 0.0) {
if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) { if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
plogf(" --- Get a new basis because %s", m_speciesName[l].c_str()); plogf(" --- Get a new basis because %s", m_speciesName[l].c_str());
plogf(" has dg < 0.0 and comp %s has zero mole num", plogf(" has dg < 0.0 and comp %s has zero mole num",
m_speciesName[j].c_str()); m_speciesName[j].c_str());
plogf(" and share nonzero stoic: %-9.1f", plogf(" and share nonzero stoic: %-9.1f",
m_stoichCoeffRxnMatrix[i][j]); m_stoichCoeffRxnMatrix(j,i));
plogendl(); plogendl();
} }
return; return;
@ -1754,7 +1753,7 @@ double VCS_SOLVE::vcs_minor_alt_calc(size_t kspec, size_t irxn, bool* do_delete,
/* /*
* get the diagonal of the activity coefficient jacobian * get the diagonal of the activity coefficient jacobian
*/ */
s = m_np_dLnActCoeffdMolNum[kspec][kspec] / (m_tPhaseMoles_old[iph]); s = m_np_dLnActCoeffdMolNum(kspec,kspec) / (m_tPhaseMoles_old[iph]);
/* /*
* We fit it to a power law approximation of the activity coefficient * We fit it to a power law approximation of the activity coefficient
* *
@ -1846,7 +1845,7 @@ int VCS_SOLVE::delta_species(const size_t kspec, double* const delta_ptr)
* one would work, * one would work,
*/ */
double dx = delta; double dx = delta;
double* sc_irxn = m_stoichCoeffRxnMatrix[irxn]; double* sc_irxn = m_stoichCoeffRxnMatrix.ptrColumn(irxn);
for (size_t j = 0; j < m_numComponents; ++j) { for (size_t j = 0; j < m_numComponents; ++j) {
if (m_molNumSpecies_old[j] > 0.0) { if (m_molNumSpecies_old[j] > 0.0) {
double tmp = sc_irxn[j] * dx; double tmp = sc_irxn[j] * dx;
@ -2116,8 +2115,8 @@ bool VCS_SOLVE::vcs_delete_multiphase(const size_t iph)
for (size_t kspec = m_numComponents; kspec < m_numSpeciesRdc; ++kspec) { for (size_t kspec = m_numComponents; kspec < m_numSpeciesRdc; ++kspec) {
size_t irxn = kspec - m_numComponents; size_t irxn = kspec - m_numComponents;
if (m_phaseID[kspec] != iph) { if (m_phaseID[kspec] != iph) {
if (m_stoichCoeffRxnMatrix[irxn][kcomp] != 0.0) { if (m_stoichCoeffRxnMatrix(kcomp,irxn) != 0.0) {
dxWant = -m_molNumSpecies_old[kcomp] / m_stoichCoeffRxnMatrix[irxn][kcomp]; dxWant = -m_molNumSpecies_old[kcomp] / m_stoichCoeffRxnMatrix(kcomp,irxn);
if (dxWant + m_molNumSpecies_old[kspec] < 0.0) { if (dxWant + m_molNumSpecies_old[kspec] < 0.0) {
dxPerm = -m_molNumSpecies_old[kspec]; dxPerm = -m_molNumSpecies_old[kspec];
} }
@ -2126,9 +2125,9 @@ bool VCS_SOLVE::vcs_delete_multiphase(const size_t iph)
if (m_phaseID[jcomp] == iph) { if (m_phaseID[jcomp] == iph) {
dxPerm = 0.0; dxPerm = 0.0;
} else { } else {
dj = dxWant * m_stoichCoeffRxnMatrix[irxn][jcomp]; dj = dxWant * m_stoichCoeffRxnMatrix(jcomp,irxn);
if (dj + m_molNumSpecies_old[kcomp] < 0.0) { if (dj + m_molNumSpecies_old[kcomp] < 0.0) {
dxPerm2 = -m_molNumSpecies_old[kcomp] / m_stoichCoeffRxnMatrix[irxn][jcomp]; dxPerm2 = -m_molNumSpecies_old[kcomp] / m_stoichCoeffRxnMatrix(jcomp,irxn);
} }
if (fabs(dxPerm2) < fabs(dxPerm)) { if (fabs(dxPerm2) < fabs(dxPerm)) {
dxPerm = dxPerm2; dxPerm = dxPerm2;
@ -2556,7 +2555,7 @@ int VCS_SOLVE::vcs_basopt(const bool doJustComponents, double aw[], double sa[],
bool lindep; bool lindep;
size_t juse = npos; size_t juse = npos;
size_t jlose = npos; size_t jlose = npos;
double* dptr, *scrxn_ptr; double* scrxn_ptr;
Cantera::clockWC tickTock; Cantera::clockWC tickTock;
if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) { if (DEBUG_MODE_ENABLED && m_debug_print_lvl >= 2) {
plogf(" "); plogf(" ");
@ -2589,7 +2588,7 @@ int VCS_SOLVE::vcs_basopt(const bool doJustComponents, double aw[], double sa[],
vcs_print_stringTrunc(m_speciesName[k].c_str(), 11, 1); vcs_print_stringTrunc(m_speciesName[k].c_str(), 11, 1);
plogf(" | "); plogf(" | ");
for (size_t j = 0; j < m_numElemConstraints; j++) { for (size_t j = 0; j < m_numElemConstraints; j++) {
plogf(" %8.2g", m_formulaMatrix[j][k]); plogf(" %8.2g", m_formulaMatrix(k,j));
} }
plogf("\n"); plogf("\n");
} }
@ -2694,7 +2693,7 @@ int VCS_SOLVE::vcs_basopt(const bool doJustComponents, double aw[], double sa[],
for (size_t j = 0; j < m_numElemConstraints; ++j) { for (size_t j = 0; j < m_numElemConstraints; ++j) {
if (m_elementActive[j]) { if (m_elementActive[j]) {
if (m_elType[j] == VCS_ELEM_TYPE_ABSPOS) { if (m_elType[j] == VCS_ELEM_TYPE_ABSPOS) {
double nu = m_formulaMatrix[j][kspec]; double nu = m_formulaMatrix(kspec,j);
if (nu != 0.0) { if (nu != 0.0) {
nonZeroesKspec++; nonZeroesKspec++;
maxConcPossKspec = std::min(m_elemAbundancesGoal[j] / nu, maxConcPossKspec); maxConcPossKspec = std::min(m_elemAbundancesGoal[j] / nu, maxConcPossKspec);
@ -2774,7 +2773,7 @@ int VCS_SOLVE::vcs_basopt(const bool doJustComponents, double aw[], double sa[],
*/ */
size_t jl = jr; size_t jl = jr;
for (size_t j = 0; j < m_numElemConstraints; ++j) { for (size_t j = 0; j < m_numElemConstraints; ++j) {
sm[j + jr*m_numElemConstraints] = m_formulaMatrix[j][k]; sm[j + jr*m_numElemConstraints] = m_formulaMatrix(k,j);
} }
if (jl > 0) { if (jl > 0) {
/* /*
@ -2893,24 +2892,24 @@ L_END_LOOP:
*/ */
for (size_t j = 0; j < ncTrial; ++j) { for (size_t j = 0; j < ncTrial; ++j) {
for (size_t i = 0; i < ncTrial; ++i) { for (size_t i = 0; i < ncTrial; ++i) {
sm[i + j*m_numElemConstraints] = m_formulaMatrix[i][j]; sm[i + j*m_numElemConstraints] = m_formulaMatrix(j,i);
} }
} }
for (size_t i = 0; i < m_numRxnTot; ++i) { for (size_t i = 0; i < m_numRxnTot; ++i) {
k = m_indexRxnToSpecies[i]; k = m_indexRxnToSpecies[i];
for (size_t j = 0; j < ncTrial; ++j) { for (size_t j = 0; j < ncTrial; ++j) {
m_stoichCoeffRxnMatrix[i][j] = - m_formulaMatrix[j][k]; m_stoichCoeffRxnMatrix(j,i) = - m_formulaMatrix(k,j);
} }
} }
// Solve the linear system to calculate the reaction matrix, // Solve the linear system to calculate the reaction matrix,
// m_stoichCoeffRxnMatrix[][]. // m_stoichCoeffRxnMatrix.
ct_dgetrf(ncTrial, ncTrial, sm, m_numElemConstraints, &ipiv[0], info); ct_dgetrf(ncTrial, ncTrial, sm, m_numElemConstraints, &ipiv[0], info);
if (info) { if (info) {
plogf("vcs_solve_TP ERROR: Error factorizing stoichiometric coefficient matrix\n"); plogf("vcs_solve_TP ERROR: Error factorizing stoichiometric coefficient matrix\n");
return VCS_FAILED_CONVERGENCE; return VCS_FAILED_CONVERGENCE;
} }
ct_dgetrs(ctlapack::NoTranspose, ncTrial, m_numRxnTot, sm, m_numElemConstraints, ct_dgetrs(ctlapack::NoTranspose, ncTrial, m_numRxnTot, sm, m_numElemConstraints,
&ipiv[0], m_stoichCoeffRxnMatrix[0], m_numElemConstraints, info); &ipiv[0], m_stoichCoeffRxnMatrix.ptrColumn(0), m_numElemConstraints, info);
/* /*
* NOW, if we have interfacial voltage unknowns, what we did * NOW, if we have interfacial voltage unknowns, what we did
@ -2939,9 +2938,9 @@ L_END_LOOP:
for (size_t j = 0; j < ncTrial; ++j) { for (size_t j = 0; j < ncTrial; ++j) {
for (size_t i = 0; i < ncTrial; ++i) { for (size_t i = 0; i < ncTrial; ++i) {
if (i == jlose) { if (i == jlose) {
sm[i + j*m_numElemConstraints] = m_formulaMatrix[juse][j]; sm[i + j*m_numElemConstraints] = m_formulaMatrix(j,juse);
} else { } else {
sm[i + j*m_numElemConstraints] = m_formulaMatrix[i][j]; sm[i + j*m_numElemConstraints] = m_formulaMatrix(j,i);
} }
} }
} }
@ -2949,9 +2948,9 @@ L_END_LOOP:
k = m_indexRxnToSpecies[i]; k = m_indexRxnToSpecies[i];
for (size_t j = 0; j < ncTrial; ++j) { for (size_t j = 0; j < ncTrial; ++j) {
if (j == jlose) { if (j == jlose) {
aw[j] = - m_formulaMatrix[juse][k]; aw[j] = - m_formulaMatrix(k,juse);
} else { } else {
aw[j] = - m_formulaMatrix[j][k]; aw[j] = - m_formulaMatrix(k,j);
} }
} }
} }
@ -2965,7 +2964,7 @@ L_END_LOOP:
&ipiv[0], aw, m_numElemConstraints, info); &ipiv[0], aw, m_numElemConstraints, info);
size_t i = k - ncTrial; size_t i = k - ncTrial;
for (size_t j = 0; j < ncTrial; j++) { for (size_t j = 0; j < ncTrial; j++) {
m_stoichCoeffRxnMatrix[i][j] = aw[j]; m_stoichCoeffRxnMatrix(j,i) = aw[j];
} }
} }
} }
@ -2977,7 +2976,7 @@ L_END_LOOP:
for (size_t i = 0; i < m_numRxnTot; i++) { for (size_t i = 0; i < m_numRxnTot; i++) {
double szTmp = 0.0; double szTmp = 0.0;
for (size_t j = 0; j < ncTrial; j++) { for (size_t j = 0; j < ncTrial; j++) {
szTmp += fabs(m_stoichCoeffRxnMatrix[i][j]); szTmp += fabs(m_stoichCoeffRxnMatrix(j,i));
} }
m_scSize[i] = szTmp; m_scSize[i] = szTmp;
} }
@ -3009,7 +3008,7 @@ L_END_LOOP:
plogf("|% -10.3E|", m_molNumSpecies_old[m_indexRxnToSpecies[i]]); plogf("|% -10.3E|", m_molNumSpecies_old[m_indexRxnToSpecies[i]]);
} }
for (size_t j = 0; j < ncTrial; j++) { for (size_t j = 0; j < ncTrial; j++) {
plogf(" %+7.3f", m_stoichCoeffRxnMatrix[i][j]); plogf(" %+7.3f", m_stoichCoeffRxnMatrix(j,i));
} }
plogf("\n"); plogf("\n");
} }
@ -3027,17 +3026,17 @@ L_END_LOOP:
double sum; double sum;
for (size_t j = 0; j < ncTrial; ++j) { for (size_t j = 0; j < ncTrial; ++j) {
if (j == jlose) { if (j == jlose) {
sum = m_formulaMatrix[juse][k]; sum = m_formulaMatrix(k,juse);
for (size_t n = 0; n < ncTrial; n++) { for (size_t n = 0; n < ncTrial; n++) {
double numElements = m_formulaMatrix[juse][n]; double numElements = m_formulaMatrix(n,juse);
double coeff = m_stoichCoeffRxnMatrix[i][n]; double coeff = m_stoichCoeffRxnMatrix(n,i);
sum += coeff * numElements; sum += coeff * numElements;
} }
} else { } else {
sum = m_formulaMatrix[j][k]; sum = m_formulaMatrix(k,j);
for (size_t n = 0; n < ncTrial; n++) { for (size_t n = 0; n < ncTrial; n++) {
double numElements = m_formulaMatrix[j][n]; double numElements = m_formulaMatrix(n,j);
double coeff = m_stoichCoeffRxnMatrix[i][n]; double coeff = m_stoichCoeffRxnMatrix(n,i);
sum += coeff * numElements; sum += coeff * numElements;
} }
} }
@ -3077,27 +3076,26 @@ L_END_LOOP:
/* /*
* Zero out the change of Phase Moles array * Zero out the change of Phase Moles array
*/ */
vcs_dzero(m_deltaMolNumPhase[0], (NSPECIES0)*(NPHASE0)); vcs_dzero(&m_deltaMolNumPhase(0,0), (NSPECIES0)*(NPHASE0));
vcs_izero(m_phaseParticipation[0], (NSPECIES0)*(NPHASE0)); vcs_izero(m_phaseParticipation[0], (NSPECIES0)*(NPHASE0));
/* /*
* Loop over each reaction, creating the change in Phase Moles * Loop over each reaction, creating the change in Phase Moles
* array, m_deltaMolNumPhase[irxn][iphase], * array, m_deltaMolNumPhase(iphase,irxn),
* and the phase participation array, PhaseParticipation[irxn][iphase] * and the phase participation array, PhaseParticipation[irxn][iphase]
*/ */
for (size_t irxn = 0; irxn < m_numRxnTot; ++irxn) { for (size_t irxn = 0; irxn < m_numRxnTot; ++irxn) {
scrxn_ptr = m_stoichCoeffRxnMatrix[irxn]; scrxn_ptr = m_stoichCoeffRxnMatrix.ptrColumn(irxn);
dptr = m_deltaMolNumPhase[irxn];
size_t kspec = m_indexRxnToSpecies[irxn]; size_t kspec = m_indexRxnToSpecies[irxn];
size_t iph = m_phaseID[kspec]; size_t iph = m_phaseID[kspec];
int* pp_ptr = m_phaseParticipation[irxn]; int* pp_ptr = m_phaseParticipation[irxn];
dptr[iph] = 1.0; m_deltaMolNumPhase(iph,irxn) = 1.0;
pp_ptr[iph]++; pp_ptr[iph]++;
for (size_t j = 0; j < ncTrial; ++j) { for (size_t j = 0; j < ncTrial; ++j) {
iph = m_phaseID[j]; iph = m_phaseID[j];
if (fabs(scrxn_ptr[j]) <= 1.0e-6) { if (fabs(scrxn_ptr[j]) <= 1.0e-6) {
scrxn_ptr[j] = 0.0; scrxn_ptr[j] = 0.0;
} else { } else {
dptr[iph] += scrxn_ptr[j]; m_deltaMolNumPhase(iph,irxn) += scrxn_ptr[j];
pp_ptr[iph]++; pp_ptr[iph]++;
} }
} }
@ -3199,7 +3197,7 @@ int VCS_SOLVE::vcs_species_type(const size_t kspec) const
for (size_t j = 0; j < m_numElemConstraints; ++j) { for (size_t j = 0; j < m_numElemConstraints; ++j) {
int elType = m_elType[j]; int elType = m_elType[j];
if (elType == VCS_ELEM_TYPE_ABSPOS) { if (elType == VCS_ELEM_TYPE_ABSPOS) {
double atomComp = m_formulaMatrix[j][kspec]; double atomComp = m_formulaMatrix(kspec,j);
if (atomComp > 0.0) { if (atomComp > 0.0) {
double maxPermissible = m_elemAbundancesGoal[j] / atomComp; double maxPermissible = m_elemAbundancesGoal[j] / atomComp;
if (maxPermissible < VCS_DELETE_MINORSPECIES_CUTOFF) { if (maxPermissible < VCS_DELETE_MINORSPECIES_CUTOFF) {
@ -3229,7 +3227,7 @@ int VCS_SOLVE::vcs_species_type(const size_t kspec) const
*/ */
if (irxn >= 0) { if (irxn >= 0) {
for (size_t j = 0; j < m_numComponents; ++j) { for (size_t j = 0; j < m_numComponents; ++j) {
double stoicC = m_stoichCoeffRxnMatrix[irxn][j]; double stoicC = m_stoichCoeffRxnMatrix(j,irxn);
if (stoicC != 0.0) { if (stoicC != 0.0) {
double negChangeComp = - stoicC; double negChangeComp = - stoicC;
if (negChangeComp > 0.0) { if (negChangeComp > 0.0) {
@ -3348,7 +3346,7 @@ int VCS_SOLVE::vcs_species_type(const size_t kspec) const
double szAdj = m_scSize[irxn] * std::sqrt((double)m_numRxnTot); double szAdj = m_scSize[irxn] * std::sqrt((double)m_numRxnTot);
for (size_t k = 0; k < m_numComponents; ++k) { for (size_t k = 0; k < m_numComponents; ++k) {
if (!(m_SSPhase[k])) { if (!(m_SSPhase[k])) {
if (m_stoichCoeffRxnMatrix[irxn][k] != 0.0) { if (m_stoichCoeffRxnMatrix(k,irxn) != 0.0) {
if (m_molNumSpecies_old[kspec] * szAdj >= m_molNumSpecies_old[k] * 0.01) { if (m_molNumSpecies_old[kspec] * szAdj >= m_molNumSpecies_old[k] * 0.01) {
return VCS_SPECIES_MAJOR; return VCS_SPECIES_MAJOR;
} }
@ -3758,7 +3756,7 @@ void VCS_SOLVE::prneav() const
for (size_t j = 0; j < m_numElemConstraints; ++j) { for (size_t j = 0; j < m_numElemConstraints; ++j) {
for (size_t i = 0; i < m_numSpeciesTot; ++i) { for (size_t i = 0; i < m_numSpeciesTot; ++i) {
if (m_speciesUnknownType[i] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { if (m_speciesUnknownType[i] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
eav[j] += m_formulaMatrix[j][i] * m_molNumSpecies_old[i]; eav[j] += m_formulaMatrix(i,j) * m_molNumSpecies_old[i];
} }
} }
} }
@ -3950,20 +3948,6 @@ bool VCS_SOLVE::vcs_evaluate_speciesType()
return (m_numRxnMinorZeroed >= m_numRxnRdc); return (m_numRxnMinorZeroed >= m_numRxnRdc);
} }
void VCS_SOLVE::vcs_switch2D(double* const* const Jac,
const size_t k1, const size_t k2) const
{
if (k1 == k2) {
return;
}
for (size_t i = 0; i < m_numSpeciesTot; i++) {
std::swap(Jac[k1][i], Jac[k2][i]);
}
for (size_t i = 0; i < m_numSpeciesTot; i++) {
std::swap(Jac[i][k1], Jac[i][k2]);
}
}
void VCS_SOLVE::vcs_deltag(const int l, const bool doDeleted, void VCS_SOLVE::vcs_deltag(const int l, const bool doDeleted,
const int vcsState, const bool alterZeroedPhases) const int vcsState, const bool alterZeroedPhases)
{ {
@ -4011,7 +3995,7 @@ void VCS_SOLVE::vcs_deltag(const int l, const bool doDeleted,
if (m_speciesStatus[kspec] != VCS_SPECIES_MINOR) { if (m_speciesStatus[kspec] != VCS_SPECIES_MINOR) {
icase = 0; icase = 0;
deltaGRxn[irxn] = feSpecies[m_indexRxnToSpecies[irxn]]; deltaGRxn[irxn] = feSpecies[m_indexRxnToSpecies[irxn]];
double* dtmp_ptr = m_stoichCoeffRxnMatrix[irxn]; double* dtmp_ptr = m_stoichCoeffRxnMatrix.ptrColumn(irxn);
for (kspec = 0; kspec < m_numComponents; ++kspec) { for (kspec = 0; kspec < m_numComponents; ++kspec) {
deltaGRxn[irxn] += dtmp_ptr[kspec] * feSpecies[kspec]; deltaGRxn[irxn] += dtmp_ptr[kspec] * feSpecies[kspec];
if (molNumSpecies[kspec] < VCS_DELETE_MINORSPECIES_CUTOFF && dtmp_ptr[kspec] < 0.0) { if (molNumSpecies[kspec] < VCS_DELETE_MINORSPECIES_CUTOFF && dtmp_ptr[kspec] < 0.0) {
@ -4030,7 +4014,7 @@ void VCS_SOLVE::vcs_deltag(const int l, const bool doDeleted,
for (size_t irxn = 0; irxn < irxnl; ++irxn) { for (size_t irxn = 0; irxn < irxnl; ++irxn) {
icase = 0; icase = 0;
deltaGRxn[irxn] = feSpecies[m_indexRxnToSpecies[irxn]]; deltaGRxn[irxn] = feSpecies[m_indexRxnToSpecies[irxn]];
double* dtmp_ptr = m_stoichCoeffRxnMatrix[irxn]; double* dtmp_ptr = m_stoichCoeffRxnMatrix.ptrColumn(irxn);
for (size_t kspec = 0; kspec < m_numComponents; ++kspec) { for (size_t kspec = 0; kspec < m_numComponents; ++kspec) {
deltaGRxn[irxn] += dtmp_ptr[kspec] * feSpecies[kspec]; deltaGRxn[irxn] += dtmp_ptr[kspec] * feSpecies[kspec];
if (molNumSpecies[kspec] < VCS_DELETE_MINORSPECIES_CUTOFF && if (molNumSpecies[kspec] < VCS_DELETE_MINORSPECIES_CUTOFF &&
@ -4051,7 +4035,7 @@ void VCS_SOLVE::vcs_deltag(const int l, const bool doDeleted,
if (m_speciesStatus[kspec] <= VCS_SPECIES_MINOR) { if (m_speciesStatus[kspec] <= VCS_SPECIES_MINOR) {
icase = 0; icase = 0;
deltaGRxn[irxn] = feSpecies[m_indexRxnToSpecies[irxn]]; deltaGRxn[irxn] = feSpecies[m_indexRxnToSpecies[irxn]];
double* dtmp_ptr = m_stoichCoeffRxnMatrix[irxn]; double* dtmp_ptr = m_stoichCoeffRxnMatrix.ptrColumn(irxn);
for (kspec = 0; kspec < m_numComponents; ++kspec) { for (kspec = 0; kspec < m_numComponents; ++kspec) {
deltaGRxn[irxn] += dtmp_ptr[kspec] * feSpecies[kspec]; deltaGRxn[irxn] += dtmp_ptr[kspec] * feSpecies[kspec];
if (m_molNumSpecies_old[kspec] < VCS_DELETE_MINORSPECIES_CUTOFF && if (m_molNumSpecies_old[kspec] < VCS_DELETE_MINORSPECIES_CUTOFF &&
@ -4207,7 +4191,7 @@ void VCS_SOLVE::vcs_printDeltaG(const int stateCalc)
plogf("|%10.3g|", m_molNumSpecies_old[m_indexRxnToSpecies[i]]); plogf("|%10.3g|", m_molNumSpecies_old[m_indexRxnToSpecies[i]]);
} }
for (size_t j = 0; j < m_numComponents; j++) { for (size_t j = 0; j < m_numComponents; j++) {
plogf(" %6.2f", m_stoichCoeffRxnMatrix[i][j]); plogf(" %6.2f", m_stoichCoeffRxnMatrix(j,i));
} }
plogf("\n"); plogf("\n");
} }
@ -4342,9 +4326,8 @@ void VCS_SOLVE::vcs_deltag_Phase(const size_t iphase, const bool doDeleted,
if (kspec >= m_numComponents) { if (kspec >= m_numComponents) {
size_t irxn = kspec - m_numComponents; size_t irxn = kspec - m_numComponents;
deltaGRxn[irxn] = feSpecies[kspec]; deltaGRxn[irxn] = feSpecies[kspec];
double* dtmp_ptr = m_stoichCoeffRxnMatrix[irxn];
for (size_t kcomp = 0; kcomp < m_numComponents; ++kcomp) { for (size_t kcomp = 0; kcomp < m_numComponents; ++kcomp) {
deltaGRxn[irxn] += dtmp_ptr[kcomp] * feSpecies[kcomp]; deltaGRxn[irxn] += m_stoichCoeffRxnMatrix(kcomp,irxn) * feSpecies[kcomp];
} }
} }
} }
@ -4362,9 +4345,8 @@ void VCS_SOLVE::vcs_deltag_Phase(const size_t iphase, const bool doDeleted,
zeroedPhase = false; zeroedPhase = false;
} }
deltaGRxn[irxn] = feSpecies[kspec]; deltaGRxn[irxn] = feSpecies[kspec];
double* dtmp_ptr = m_stoichCoeffRxnMatrix[irxn];
for (size_t kcomp = 0; kcomp < m_numComponents; ++kcomp) { for (size_t kcomp = 0; kcomp < m_numComponents; ++kcomp) {
deltaGRxn[irxn] += dtmp_ptr[kcomp] * feSpecies[kcomp]; deltaGRxn[irxn] += m_stoichCoeffRxnMatrix(kcomp,irxn) * feSpecies[kcomp];
} }
} }
} }
@ -4491,10 +4473,15 @@ void VCS_SOLVE::vcs_switch_pos(const bool ifunc, const size_t k1, const size_t k
std::swap(m_PMVolumeSpecies[k1], m_PMVolumeSpecies[k2]); std::swap(m_PMVolumeSpecies[k1], m_PMVolumeSpecies[k2]);
for (size_t j = 0; j < m_numElemConstraints; ++j) { for (size_t j = 0; j < m_numElemConstraints; ++j) {
std::swap(m_formulaMatrix[j][k1], m_formulaMatrix[j][k2]); std::swap(m_formulaMatrix(k1,j), m_formulaMatrix(k2,j));
} }
if (m_useActCoeffJac) { if (m_useActCoeffJac && k1 != k2) {
vcs_switch2D(m_np_dLnActCoeffdMolNum.baseDataAddr(), k1, k2); for (size_t i = 0; i < m_numSpeciesTot; i++) {
std::swap(m_np_dLnActCoeffdMolNum(k1,i), m_np_dLnActCoeffdMolNum(k2,i));
}
for (size_t i = 0; i < m_numSpeciesTot; i++) {
std::swap(m_np_dLnActCoeffdMolNum(i,k1), m_np_dLnActCoeffdMolNum(i,k2));
}
} }
std::swap(m_speciesStatus[k1], m_speciesStatus[k2]); std::swap(m_speciesStatus[k1], m_speciesStatus[k2]);
/* /*
@ -4514,11 +4501,11 @@ void VCS_SOLVE::vcs_switch_pos(const bool ifunc, const size_t k1, const size_t k
i1 , i2); i1 , i2);
} }
for (size_t j = 0; j < m_numComponents; ++j) { for (size_t j = 0; j < m_numComponents; ++j) {
std::swap(m_stoichCoeffRxnMatrix[i1][j], m_stoichCoeffRxnMatrix[i2][j]); std::swap(m_stoichCoeffRxnMatrix(j,i1), m_stoichCoeffRxnMatrix(j,i2));
} }
std::swap(m_scSize[i1], m_scSize[i2]); std::swap(m_scSize[i1], m_scSize[i2]);
for (size_t iph = 0; iph < m_numPhases; iph++) { for (size_t iph = 0; iph < m_numPhases; iph++) {
std::swap(m_deltaMolNumPhase[i1][iph], m_deltaMolNumPhase[i2][iph]); std::swap(m_deltaMolNumPhase(iph,i1), m_deltaMolNumPhase(iph,i2));
std::swap(m_phaseParticipation[i1][iph], std::swap(m_phaseParticipation[i1][iph],
m_phaseParticipation[i2][iph]); m_phaseParticipation[i2][iph]);
} }
@ -4574,7 +4561,7 @@ double VCS_SOLVE::vcs_birthGuess(const int kspec)
* back from this routine. This evaluation should * back from this routine. This evaluation should
* be respected. * be respected.
*/ */
double* sc_irxn = m_stoichCoeffRxnMatrix[irxn]; double* sc_irxn = m_stoichCoeffRxnMatrix.ptrColumn(irxn);
for (size_t j = 0; j < m_numComponents; ++j) { for (size_t j = 0; j < m_numComponents; ++j) {
// Only loop over element constraints that involve positive def. constraints // Only loop over element constraints that involve positive def. constraints
if (m_speciesUnknownType[j] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) { if (m_speciesUnknownType[j] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {