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Added a manual check for the satisfaction of Reaction Matrix's

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ability to conserve elements.
This commit is contained in:
Harry Moffat 2011-09-20 23:41:17 +00:00
parent 49ad882efc
commit 626660102c
2 changed files with 52 additions and 2 deletions
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50
Cantera/src/equil/vcs_solve_TP.cpp
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@ -3623,9 +3623,59 @@ namespace VCSnonideal {
//plogf(" | %6.2f", m_scSize[i]); //plogf(" | %6.2f", m_scSize[i]);
plogf("\n"); plogf("\n");
} }
/*
* Manual check on the satisfaction of the reaction matrix's ability
* to conserve elements
*/
double sum;
double sumMax = -1.0;
int iMax = -1;
int jMax = -1;
int n;
for (i = 0; i < m_numRxnTot; ++i) {
k = m_indexRxnToSpecies[i];
for (j = 0; j < ncTrial; ++j) {
if (j == jlose) {
sum = m_formulaMatrix[juse][k];
for (n = 0; n < ncTrial; n++) {
double numElements = m_formulaMatrix[juse][n];
double coeff = m_stoichCoeffRxnMatrix[i][n];
sum += coeff * numElements;
}
} else {
sum = m_formulaMatrix[j][k];
for (n = 0; n < ncTrial; n++) {
double numElements = m_formulaMatrix[j][n];
double coeff = m_stoichCoeffRxnMatrix[i][n];
sum += coeff * numElements;
}
}
if (fabs(sum) > sumMax) {
sumMax = fabs(sum);
iMax = i;
jMax = j;
if (j == jlose) {
jMax = juse;
}
}
if (fabs(sum) > 1.0E-6) {
printf("we have a prob\n");
exit(-1);
}
}
}
plogf(" --- largest error in Stoich coeff = %g at rxn = %d ", sumMax, iMax);
plogf("%-10.10s", m_speciesName[m_indexRxnToSpecies[iMax]].c_str());
plogf(" element = %d ", jMax);
plogf("%-5.5s", m_elementName[jMax].c_str());
plogf("\n");
plogf(" "); for(i=0; i<77; i++) plogf("-"); plogf("\n"); plogf(" "); for(i=0; i<77; i++) plogf("-"); plogf("\n");
} }
#endif #endif
/* **************************************************** */ /* **************************************************** */
/* **** EVALUATE DELTA N VALUES *********************** */ /* **** EVALUATE DELTA N VALUES *********************** */
/* **************************************************** */ /* **************************************************** */

4
Cantera/src/equil/vcs_util.cpp
View file

@ -550,7 +550,7 @@ namespace VCSnonideal {
return 0; return 0;
} }
//==================================================================================================================== //====================================================================================================================
//! Linear equation solution by Gauss-Jordan elimination for multiple rhs vectors // Linear equation solution by Gauss-Jordan elimination for multiple rhs vectors
/* /*
* Solve a square matrix with multiple right hand sides * Solve a square matrix with multiple right hand sides
* *
@ -558,7 +558,7 @@ namespace VCSnonideal {
* C X + B = 0; * C X + B = 0;
* \f] * \f]
* *
* This routine uses Gauss elimination and is optimized for the solution * This routine uses Gauss-Jordan elimination with full pivoting and is optimized for the solution
* of lots of rhs's. * of lots of rhs's.
* *
* @return Routine returns an integer representing success: * @return Routine returns an integer representing success: