changed f90 mod file handling in Makefiles
This commit is contained in:
Dave Goodwin
parent
f18a811cf2
commit
488f84970e
13 changed files with 201 additions and 92 deletions
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@ -4,6 +4,7 @@
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#ifndef CT_EQUIL_INCL
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#define CT_EQUIL_INCL
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#include "kernel/ChemEquil.h"
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#include "kernel/MultiPhaseEquil.h"
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#endif
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@ -12,7 +12,7 @@
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.SUFFIXES : .cpp .d .o .f90 .mod
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CXX_FLAGS = @CXXFLAGS@ $(CXX_OPT)
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FORT_FLAGS = @F90FLAGS@
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FORT_FLAGS = @F90BUILDFLAGS@
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CXX_OBJS = fct.o fctxml.o
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@ -77,7 +77,7 @@ FTLIB = @buildlib@/$(LIB_NAME)
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$(FTLIB): $(MODFILES) $(USER_MODULE_OBJS) $(CXX_OBJS) $(LIB_DEPS)
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$(RM) $(FTLIB)
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@ARCHIVE@ $(FTLIB) $(OBJS)
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@ARCHIVE@ $(FTLIB) $(OBJS)
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clean:
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$(RM) $(OBJS) $(FTLIB) $(MODFILES)
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@ -1479,6 +1479,15 @@ class Lindemann:
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#get_atomic_wts()
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validate()
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if __name__ == "__main__":
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import sys, os
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file = sys.argv[1]
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base = os.path.basename(file)
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root, ext = os.path.splitext(base)
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dataset(root)
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execfile(file)
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write()
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##########################################
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#
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@ -1486,7 +1495,10 @@ validate()
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# $Revision$
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# $Date$
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# $Log$
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# Revision 1.6 2004-09-29 11:00:39 dggoodwin
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# Revision 1.7 2004-11-15 02:33:21 dggoodwin
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# changed f90 mod file handling in Makefiles
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#
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# Revision 1.6 2004/09/29 11:00:39 dggoodwin
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# *** empty log message ***
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#
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# Revision 1.5 2004/09/20 10:25:02 dggoodwin
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@ -100,20 +100,35 @@ namespace Cantera {
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for (m = 0; m < m_mm; m++) {
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for (k = 0; k < m_kk; k++) {
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na = m_phase->nAtoms(k,m);
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// handle the case of negative atom numbers (used to
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// represent positive ions)
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if (na < 0.0) {
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// if negative atom numbers have already been specified
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// for some element other than this one, throw
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// an exception
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if (mneg >= 0 && mneg != m)
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throw CanteraError("ChemEquil::initialize",
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"negative atom numbers allowed for only one element");
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mneg = m;
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ewt = m_phase->atomicWeight(m);
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// the element should be an electron... if it isn't
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// print a warning.
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if (ewt > 1.0e-3)
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writelog(string("WARNING: species "+m_phase->speciesName(k)
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+" has "+fp2str(m_phase->nAtoms(k,m))+" atoms of element "
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+m_phase->elementName(m)+", but this element is not an electron.\n"));
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writelog(string("WARNING: species "
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+m_phase->speciesName(k)
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+" has "+fp2str(m_phase->nAtoms(k,m))
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+" atoms of element "
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+m_phase->elementName(m)+
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", but this element is not an electron.\n"));
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}
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}
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}
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m_eloc = mneg;
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// set up the elemental composition matrix
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for (k = 0; k < m_kk; k++) {
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for (m = 0; m < m_mm; m++) {
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m_comp[k*m_mm + m] = m_phase->nAtoms(k,m);
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@ -134,6 +149,7 @@ namespace Cantera {
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void ChemEquil::setToEquilState(thermo_t& s,
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const vector_fp& lambda_RT, doublereal t)
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{
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// compute the chemical potentials by summing element potentials
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fill(m_mu_RT.begin(), m_mu_RT.end(), 0.0);
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for (int k = 0; k < m_kk; k++)
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for (int m = 0; m < m_mm; m++)
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@ -141,6 +157,10 @@ namespace Cantera {
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// set the temperature
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s.setTemperature(t);
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// call the phase-specific method to set the phase to the
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// equilibrium state with the specified species chemical
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// potentials.
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s.setToEquilState(m_mu_RT.begin());
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update(s);
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}
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@ -148,13 +168,16 @@ namespace Cantera {
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/**
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* update internally stored state information.
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* @todo argument not used.
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*/
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void ChemEquil::update(const thermo_t& s) {
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// get the mole fractions, temperature, and density
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m_phase->getMoleFractions(m_molefractions.begin());
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m_temp = m_phase->temperature();
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m_dens = m_phase->density();
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// elemental mole fractions
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// compute the elemental mole fractions
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doublereal sum = 0.0;
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int m, k;
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for (m = 0; m < m_mm; m++) {
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@ -198,16 +221,11 @@ namespace Cantera {
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// first column contains fixed element moles
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for (m = 0; m < mm; m++) {
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aa(m+1,0) = elementMoles[m];
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//if (elementMoles[m] < 0.0) {
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// throw CanteraError("setInitialMoles",
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// "negative element moles for "
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// +m_phase->elementName(m)+": "+fp2str(elementMoles[m]));
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// }
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aa(m+1,0) = elementMoles[m] + 0.01;
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}
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// get the array of non-dimensional Gibbs functions
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// get the array of non-dimensional Gibbs functions for the pure
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// species
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s.getGibbs_RT(m_grt.begin());
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int kpp = 0;
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@ -258,8 +276,11 @@ namespace Cantera {
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{
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int k, ksp, m, n;
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for (k = 0; k < m_kk; k++) {
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if (m_molefractions[k] > 0.0)
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if (m_molefractions[k] > 0.0) {
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m_molefractions[k] = fmaxx(m_molefractions[k], 0.05);
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}
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//else
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// m_molefractions[k] = 0.001;
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}
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s.setState_PX(s.pressure(), m_molefractions.begin());
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@ -293,33 +314,44 @@ namespace Cantera {
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if (j == m_mm) break;
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}
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}
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if (j < m_mm)
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// return -1;
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throw CanteraError("estimateElementPotentials",
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"too few species (" + int2str(j) + ").");
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//if (j < m_mm)
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// return -1;
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//throw CanteraError("estimateElementPotentials",
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// "too few species (" + int2str(j) + ").");
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for (m = 0; m < j; m++) {
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for (m = 0; m < m_mm; m++) {
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for (n = 0; n < m_mm; n++) {
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aa(m,n) = nAtoms(kc[m], n);
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}
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b[m] = mu_RT[kc[m]];
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}
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for (m = j+1; m < m_mm; m++) {
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aa(m,m) = 1.0;
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b[m] = lambda[m];
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}
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int info;
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try {
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info = solve(aa, b.begin());
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}
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catch (CanteraError) {
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return -2; //throw CanteraError("estimateElementPotentials","singular matrix.");
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return -2;
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}
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if (info == 0) {
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for (m = 0; m < m_mm; m++)
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for (m = 0; m < m_mm; m++) {
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lambda[m] = b[m];
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}
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}
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return info;
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}
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/**
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* Equilibrate a phase, holding the elemental composition fixed
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* at the initial vaollue.
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*/
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int ChemEquil::equilibrate(thermo_t& s, int XY) {
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vector_fp emol(s.nElements());
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initialize(s);
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@ -343,6 +375,7 @@ namespace Cantera {
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delete m_p2;
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bool tempFixed = true;
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initialize(s);
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update(s);
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switch (XY) {
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case TP: case PT:
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m_p1 = new TemperatureCalculator<thermo_t>;
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@ -367,9 +400,11 @@ namespace Cantera {
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m_p1 = new IntEnergyCalculator<thermo_t>;
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m_p2 = new DensityCalculator<thermo_t>; break;
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default:
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throw CanteraError("equilibrate","illegal property pair."); // IllegalPropertyPair(XY);
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throw CanteraError("equilibrate","illegal property pair.");
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}
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// If the temperature is one of the specified variables, and
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// it is outside the valid range, throw an exception.
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if (tempFixed) {
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double tfixed = s.temperature();
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if (tfixed > s.maxTemp() + 1.0 || tfixed < s.minTemp() - 1.0) {
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@ -387,19 +422,25 @@ namespace Cantera {
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int nvar = mm + 1;
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DenseMatrix jac(nvar, nvar); // jacobian
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vector_fp x(nvar, -100.0); // solution vector
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vector_fp x(nvar, -102.0); // solution vector
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vector_fp res_trial(nvar);
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vector_fp elementMol(mm, 0.0);
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double perturb;
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for (m = 0; m < mm; m++) {
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if (m_skip < 0 && elMoles[m] > 0.0 ) m_skip = m;
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#define PERTURB_ELEMENT_MOLES
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#ifdef PERTURB_ELEMENT_MOLES
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perturb = Cutoff*(1.0 + rand());
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#else
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perturb = 0.0;
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#endif
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elementMol[m] = elMoles[m] + perturb;
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}
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update(s);
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// loop to estimate T
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if (!tempFixed) {
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@ -460,11 +501,15 @@ namespace Cantera {
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}
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}
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setInitialMoles(s, elementMol);
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for (int ii = 0; ii < m_mm; ii++) x[ii] = -100.0;
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estimateElementPotentials(s, x);
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if (m_lambda[0] == -100.0) {
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setInitialMoles(s, elementMol);
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for (int ii = 0; ii < m_mm; ii++) x[ii] = -101.0;
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estimateElementPotentials(s, x);
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}
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else {
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doublereal rt = GasConstant * m_phase->temperature();
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for (int ii = 0; ii < m_mm; ii++) x[ii] = m_lambda[ii]/rt;
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}
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x[m_mm] = log(m_phase->temperature());
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@ -472,7 +517,7 @@ namespace Cantera {
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vector_fp below(nvar);
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for (m = 0; m < mm; m++) {
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above[m] = 200.0;
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above[m] = 30.0;
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below[m] = -2000.0;
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if (elMoles[m] < Cutoff && m != m_eloc) x[m] = -1000.0;
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//if (m == m_eloc) x[m] = -10.0;
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@ -489,20 +534,33 @@ namespace Cantera {
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int iter = 0;
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int info=0;
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doublereal fctr = 1.0, newval;
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goto converge;
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next:
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// if the problem involves charged species, then the
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// "electron" element equation is a charge balance. Compute
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// the sum of the absolute values of the charge to use as the
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// normalizing factor.
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if (m_eloc >= 0) {
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m_abscharge = 0.0;
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int k;
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for (k = 0; k < m_kk; k++) m_abscharge += fabs(m_phase->charge(k)*m_molefractions[k]);
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for (k = 0; k < m_kk; k++)
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m_abscharge += fabs(m_phase->charge(k)*m_molefractions[k]);
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}
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iter++;
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// compute the residual and the jacobian using the current
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// solution vector
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equilResidual(s, x, elMoles, res_trial, XY, xval, yval);
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f = 0.5*dot(res_trial.begin(), res_trial.end(), res_trial.begin());
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equilJacobian(s, x, elMoles, jac, XY, xval, yval);
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// compute grad f = F*J
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jac.leftMult(res_trial.begin(), grad.begin());
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copy(x.begin(), x.end(), oldx.begin());
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copy(oldx.begin(), oldx.end(), prevx.begin());
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@ -512,6 +570,13 @@ namespace Cantera {
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info = solve(jac, res_trial.begin());
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}
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catch (CanteraError) {
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cout << x << endl;
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//cout << res_trial << endl;
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//cout << grad << endl;
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cout << elMoles << endl;
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//cout << jac << endl;
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//cout << "m_skip = " << m_skip << endl;
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throw CanteraError("equilibrate",
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"Jacobian is singular. \nTry adding more species, "
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"changing the elemental composition slightly, \nor removing "
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@ -519,18 +584,21 @@ namespace Cantera {
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return -3;
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}
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// find the factor by which the Newton step can be multiplied
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// to keep the solution within bounds.
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fctr = 1.0;
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for (m = 0; m < nvar; m++) {
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newval = x[m] + res_trial[m];
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if (newval > above[m]) {
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fctr = fmaxx( 0.0, fminn( fctr,
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0.8*(above[m] - x[m])/(newval - x[m])));
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0.4*(above[m] - x[m])/(newval - x[m])));
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}
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else if (newval < below[m]) {
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fctr = fminn(fctr, 0.8*(x[m] - below[m])/(x[m] - newval));
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fctr = fminn(fctr, 0.4*(x[m] - below[m])/(x[m] - newval));
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}
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}
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// multiply the step by the scaing factor
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scale(res_trial.begin(), res_trial.end(), res_trial.begin(), fctr);
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if (!dampStep(s, oldx, oldf, grad, res_trial,
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@ -544,7 +612,8 @@ namespace Cantera {
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}
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}
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else fail = 0;
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converge:
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// check for convergence.
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@ -573,8 +642,8 @@ namespace Cantera {
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+fp2str(m_thermo->temperature())+" K) outside "
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"valid range of "+fp2str(m_thermo->minTemp())+" K to "
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+fp2str(m_thermo->maxTemp())+" K\n");
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}
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}
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return 0;
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}
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@ -611,7 +680,7 @@ namespace Cantera {
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double minDamp = 0.0;
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double xTol = 1.e-7;
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vector_fp res_new(nvar); // fix
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static vector_fp res_new(nvar); // fix
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//slope = grad * step;
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slope = dot(grad.begin(), grad.end(), step.begin());
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@ -698,6 +767,7 @@ namespace Cantera {
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if (elmtotal[n] < Cutoff && n != m_eloc)
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resid[n] = x[n] + 1000.0;
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else
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// resid[n] = elmtotal[n] - elm[n]; // log( (1.0 + elmtotal[n]) / (1.0 + elm[n]) );
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resid[n] = log( (1.0 + elmtotal[n]) / (1.0 + elm[n]) );
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}
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if (m_eloc >= 0) {
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@ -154,6 +154,7 @@ namespace Cantera {
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inline void equilibrate(thermo_t& s, int XY) {
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ChemEquil e;
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e.equilibrate(s,XY);
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s.setElementPotentials(e.elementPotentials());
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}
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/**
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@ -140,6 +140,10 @@ namespace Cantera {
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return inner_product(u.begin(), u.end(), v.begin(), 0.0);
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}
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// inline ostream& operator<<(ostream& s, const vector_fp& v) {
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// return ct::operator<<(s, v);
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//}
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// template<class A>
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// inline ostream& operator<<(ostream& s, const vector<A>& v) {
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// int n = v.size();
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@ -13,32 +13,33 @@
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#include <iostream>
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using namespace std;
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#include "ctvector.h"
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using namespace ct;
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ostream& operator<<(ostream& s, const ctvector_int& v) {
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int n = v.size();
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s << "<";
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for (int i = 0; i < n; i++) {
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s << v[i];
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if (i < n-1) s << ", ";
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}
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s << ">";
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return s;
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}
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ostream& operator<<(ostream& s, const ctvector_fp& v) {
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int n = v.size();
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s << "<";
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for (int i = 0; i < n; i++) {
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s << v[i];
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if (i < n-1) s << ", ";
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}
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s << ">";
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return s;
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}
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//using namespace ct;
|
||||
|
||||
namespace ct {
|
||||
|
||||
|
||||
std::ostream& operator<<(std::ostream& s, const ctvector_int& v) {
|
||||
int n = v.size();
|
||||
s << "<";
|
||||
for (int i = 0; i < n; i++) {
|
||||
s << v[i];
|
||||
if (i < n-1) s << ", ";
|
||||
}
|
||||
s << ">";
|
||||
return s;
|
||||
}
|
||||
|
||||
std::ostream& operator<<(std::ostream& s, const ctvector_fp& v) {
|
||||
int n = v.size();
|
||||
s << "<";
|
||||
for (int i = 0; i < n; i++) {
|
||||
s << v[i];
|
||||
if (i < n-1) s << ", ";
|
||||
}
|
||||
s << ">";
|
||||
return s;
|
||||
}
|
||||
|
||||
ctvector_fp::ctvector_fp(size_t n) : _size(0), _alloc(0), _data(0) {
|
||||
resize(n);
|
||||
}
|
||||
|
|
|
|||
|
|
@ -153,13 +153,12 @@ namespace ct {
|
|||
private:
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
std::ostream& operator<<(std::ostream& s, const ct::ctvector_fp& v);
|
||||
std::ostream& operator<<(std::ostream& s, ct::ctvector_fp& v);
|
||||
//std::ostream& operator<<(std::ostream& s, ct::ctvector_fp& v);
|
||||
//std::ostream& operator<<(std::ostream& s, const ct::ctvector_float& v);
|
||||
//std::ostream& operator<<(std::ostream& s, ct::ctvector_float& v);
|
||||
std::ostream& operator<<(std::ostream& s, const ct::ctvector_int& v);
|
||||
|
||||
}
|
||||
|
||||
#endif
|
||||
|
|
|
|||
|
|
@ -69,6 +69,7 @@ endif
|
|||
fortran:
|
||||
ifeq ($(build_f90),1)
|
||||
cd Cantera/fortran/src; @MAKE@
|
||||
@INSTALL@ Cantera/fortran/src/*.mod build/include/cantera
|
||||
else
|
||||
@echo skipping building the Fortran 90/95 interface
|
||||
endif
|
||||
|
|
@ -116,7 +117,7 @@ hdr-install:
|
|||
|
||||
f90-modules-install:
|
||||
ifeq ($(build_f90),1)
|
||||
cp -f build/include/cantera/*.mod @ct_incroot@/cantera
|
||||
@INSTALL@ -m 644 build/include/cantera/*.mod @ct_incroot@/cantera
|
||||
endif
|
||||
|
||||
# collect scattered header files and build the include directory
|
||||
|
|
@ -135,9 +136,7 @@ hdr-collect:
|
|||
@INSTALL@ Cantera/src/zeroD/*.h build/include/cantera/kernel/zeroD
|
||||
@INSTALL@ Cantera/src/converters/*.h build/include/cantera/kernel/converters
|
||||
@INSTALL@ Cantera/src/transport/*.h build/include/cantera/kernel/transport
|
||||
ifeq ($(build_f90),1)
|
||||
@INSTALL@ Cantera/fortran/src/*.mod build/include/cantera
|
||||
endif
|
||||
|
||||
|
||||
particles:
|
||||
ifeq ($(build_particles),1)
|
||||
|
|
|
|||
47
config/configure
vendored
47
config/configure
vendored
|
|
@ -271,7 +271,7 @@ PACKAGE_STRING=
|
|||
PACKAGE_BUGREPORT=
|
||||
|
||||
ac_unique_file="Cantera.README"
|
||||
ac_subst_vars='SHELL PATH_SEPARATOR PACKAGE_NAME PACKAGE_TARNAME PACKAGE_VERSION PACKAGE_STRING PACKAGE_BUGREPORT exec_prefix prefix program_transform_name bindir sbindir libexecdir datadir sysconfdir sharedstatedir localstatedir libdir includedir oldincludedir infodir mandir build_alias host_alias target_alias DEFS ECHO_C ECHO_N ECHO_T LIBS CVF_LIBDIR local_inst local_python_inst python_prefix python_win_prefix ctversion homedir ct_libdir ct_incdir ct_incroot ct_bindir ct_datadir ct_demodir ct_templdir ct_mandir ct_tutdir ct_docdir ct_dir COMPACT_INSTALL build build_cpu build_vendor build_os host host_cpu host_vendor host_os target target_cpu target_vendor target_os username ctroot buildinc buildlib buildbin MAKE ARCHIVE DO_RANLIB RANLIB SOEXT SHARED PIC LCXX_FLAGS LCXX_END_LIBS USERDIR INCL_USER_CODE KERNEL BUILD_CK LIB_DIR build_lapack build_blas BLAS_LAPACK_LIBS BLAS_LAPACK_DIR build_with_f2c LOCAL_LIB_DIRS LOCAL_LIBS CANTERA_PARTICLES_DIR BUILD_PARTICLES CT_SHARED_LIB F77FLAGS PYTHON_CMD WIN_PYTHON_CMD BUILD_PYTHON MATLAB_CMD BUILD_MATLAB BUILD_CLIB export_name INSTALL_PROGRAM INSTALL_SCRIPT INSTALL_DATA CXX CXXFLAGS LDFLAGS CPPFLAGS ac_ct_CXX EXEEXT OBJEXT CC CFLAGS ac_ct_CC F77 FFLAGS ac_ct_F77 FLIBS BUILD_F90 F90 F90FLAGS precompile_headers CXX_DEPENDS OS_IS_DARWIN OS_IS_WIN OS_IS_CYGWIN SHARED_CTLIB mex_ext F77_EXT CXX_EXT OBJ_EXT EXE_EXT local_math_libs math_libs SO LDSHARED LIBOBJS LTLIBOBJS'
|
||||
ac_subst_vars='SHELL PATH_SEPARATOR PACKAGE_NAME PACKAGE_TARNAME PACKAGE_VERSION PACKAGE_STRING PACKAGE_BUGREPORT exec_prefix prefix program_transform_name bindir sbindir libexecdir datadir sysconfdir sharedstatedir localstatedir libdir includedir oldincludedir infodir mandir build_alias host_alias target_alias DEFS ECHO_C ECHO_N ECHO_T LIBS CVF_LIBDIR USE_CLIB_DLL local_inst local_python_inst python_prefix python_win_prefix ctversion homedir ct_libdir ct_incdir ct_incroot ct_bindir ct_datadir ct_demodir ct_templdir ct_mandir ct_tutdir ct_docdir ct_dir COMPACT_INSTALL build build_cpu build_vendor build_os host host_cpu host_vendor host_os target target_cpu target_vendor target_os username ctroot buildinc buildlib buildbin MAKE ARCHIVE DO_RANLIB RANLIB SOEXT SHARED PIC LCXX_FLAGS LCXX_END_LIBS USERDIR INCL_USER_CODE KERNEL BUILD_CK LIB_DIR build_lapack build_blas BLAS_LAPACK_LIBS BLAS_LAPACK_DIR build_with_f2c LOCAL_LIB_DIRS LOCAL_LIBS CANTERA_PARTICLES_DIR BUILD_PARTICLES CT_SHARED_LIB F77FLAGS PYTHON_CMD WIN_PYTHON_CMD BUILD_PYTHON MATLAB_CMD BUILD_MATLAB BUILD_CLIB export_name INSTALL_PROGRAM INSTALL_SCRIPT INSTALL_DATA CXX CXXFLAGS LDFLAGS CPPFLAGS ac_ct_CXX EXEEXT OBJEXT CC CFLAGS ac_ct_CC F77 FFLAGS ac_ct_F77 FLIBS BUILD_F90 F90 F90FLAGS F90BUILDFLAGS precompile_headers CXX_DEPENDS OS_IS_DARWIN OS_IS_WIN OS_IS_CYGWIN SHARED_CTLIB mex_ext F77_EXT CXX_EXT OBJ_EXT EXE_EXT local_math_libs math_libs SO LDSHARED LIBOBJS LTLIBOBJS'
|
||||
ac_subst_files=''
|
||||
|
||||
# Initialize some variables set by options.
|
||||
|
|
@ -1285,6 +1285,18 @@ if test "x${OS_IS_CYGWIN}" = "x1"; then
|
|||
fi
|
||||
|
||||
|
||||
#
|
||||
# Determine if clib is to be a static or dynamic library
|
||||
# -> will test to see if USE_DLL is defined in the cygwmin environment
|
||||
#
|
||||
USE_CLIB_DLL=0
|
||||
if test "x${OS_IS_WIN}" = "x1"; then
|
||||
if test -n ${USE_CLIB_DLL} ; then
|
||||
USE_CLIB_DLL=1
|
||||
fi
|
||||
fi
|
||||
|
||||
|
||||
prdef="/usr/local"
|
||||
if test "x$OS_IS_DARWIN" = "x1"; then prdef="/Applications/Cantera"; fi
|
||||
#AC_PREFIX_DEFAULT([$prdef])
|
||||
|
|
@ -1415,7 +1427,6 @@ fi
|
|||
|
||||
|
||||
|
||||
|
||||
#
|
||||
# Cantera directory structure
|
||||
#
|
||||
|
|
@ -1859,7 +1870,8 @@ fi
|
|||
|
||||
WIN_PYTHON_CMD=python
|
||||
if test $BUILD_PYTHON -gt 0; then
|
||||
if test "$PYTHON_CMD" = "default"; then
|
||||
if test "$PYTHON_CMD" = "default" -o \
|
||||
"$PYTHON_CMD"x = "x"; then
|
||||
for ac_prog in python2 python
|
||||
do
|
||||
# Extract the first word of "$ac_prog", so it can be a program name with args.
|
||||
|
|
@ -1905,6 +1917,11 @@ fi
|
|||
done
|
||||
test -n "$PYTHON_CMD" || PYTHON_CMD=""none""
|
||||
|
||||
if test "$PYTHON_CMD" = "none" ; then
|
||||
echo "ERROR: python requested, but no python executable found!"
|
||||
else
|
||||
echo "Python command set to " $PYTHON_CMD
|
||||
fi
|
||||
if test "x$OS_IS_WIN" = "x1"; then
|
||||
for ac_prog in python
|
||||
do
|
||||
|
|
@ -3465,7 +3482,7 @@ fi
|
|||
|
||||
|
||||
# Provide some information about the compiler.
|
||||
echo "$as_me:3468:" \
|
||||
echo "$as_me:3485:" \
|
||||
"checking for Fortran 77 compiler version" >&5
|
||||
ac_compiler=`set X $ac_compile; echo $2`
|
||||
{ (eval echo "$as_me:$LINENO: \"$ac_compiler --version </dev/null >&5\"") >&5
|
||||
|
|
@ -3642,7 +3659,7 @@ _ACEOF
|
|||
# flags.
|
||||
ac_save_FFLAGS=$FFLAGS
|
||||
FFLAGS="$FFLAGS $ac_verb"
|
||||
(eval echo $as_me:3645: \"$ac_link\") >&5
|
||||
(eval echo $as_me:3662: \"$ac_link\") >&5
|
||||
ac_f77_v_output=`eval $ac_link 5>&1 2>&1 | grep -v 'Driving:'`
|
||||
echo "$ac_f77_v_output" >&5
|
||||
FFLAGS=$ac_save_FFLAGS
|
||||
|
|
@ -3722,7 +3739,7 @@ _ACEOF
|
|||
# flags.
|
||||
ac_save_FFLAGS=$FFLAGS
|
||||
FFLAGS="$FFLAGS $ac_cv_prog_f77_v"
|
||||
(eval echo $as_me:3725: \"$ac_link\") >&5
|
||||
(eval echo $as_me:3742: \"$ac_link\") >&5
|
||||
ac_f77_v_output=`eval $ac_link 5>&1 2>&1 | grep -v 'Driving:'`
|
||||
echo "$ac_f77_v_output" >&5
|
||||
FFLAGS=$ac_save_FFLAGS
|
||||
|
|
@ -3929,14 +3946,16 @@ EOF
|
|||
isnag=`grep -c NAGWare f90out`
|
||||
if test "x${isnag}" != "x0"; then
|
||||
f90type="NAG"
|
||||
f90opts="-I. -I${ct_incroot}"
|
||||
f90opts="-I. -I${ct_incdir}"
|
||||
f90buildopts="-I."
|
||||
fi
|
||||
#
|
||||
msg=`${F90} -V -c testf90.f90 &> f90out`
|
||||
isabsoft=`grep -c Absoft f90out`
|
||||
if test "x${isabsoft}" != "x0"; then
|
||||
f90type="Absoft"
|
||||
f90opts="-p. -p${ct_incroot} -s -YEXT_NAMES=LCS -YEXT_SFX=_ -YCFRL=1"
|
||||
f90opts="-p. -p${ct_incdir} -s -YEXT_NAMES=LCS -YEXT_SFX=_ -YCFRL=1"
|
||||
f90buildopts="-p. -s -YEXT_NAMES=LCS -YEXT_SFX=_ -YCFRL=1"
|
||||
fi
|
||||
rm -f testf90.f90 f90out
|
||||
echo "$as_me:$LINENO: result: ${f90type}" >&5
|
||||
|
|
@ -3948,7 +3967,10 @@ echo "${ECHO_T}${f90type}" >&6
|
|||
fi
|
||||
fi
|
||||
fi
|
||||
savef90flags=${F90FLAGS}
|
||||
F90FLAGS=${f90opts}' '${F90FLAGS}
|
||||
F90BUILDFLAGS=${f90buildopts}' '${savef90flags}
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -4049,7 +4071,7 @@ ac_compiler_gnu=$ac_cv_cxx_compiler_gnu
|
|||
|
||||
|
||||
|
||||
ac_config_files="$ac_config_files ../Cantera/Makefile ../Cantera/src/Makefile ../Cantera/src/zeroD/Makefile ../Cantera/src/oneD/Makefile ../Cantera/src/converters/Makefile ../Cantera/src/transport/Makefile ../Cantera/clib/src/Makefile ../Cantera/fortran/src/Makefile ../Cantera/fortran/f77demos/f77demos.mak ../Cantera/fortran/f77demos/isentropic.dsp ../Cantera/matlab/Makefile ../Cantera/matlab/setup_matlab.py ../Cantera/matlab/setup_winmatlab.py ../Cantera/python/Makefile ../Cantera/python/setup.py ../Cantera/cxx/Makefile ../Cantera/cxx/src/Makefile ../Cantera/cxx/demos/Makefile ../Cantera/user/Makefile ../Cantera/python/src/Makefile ../ext/lapack/Makefile ../ext/blas/Makefile ../ext/cvode/Makefile ../ext/math/Makefile ../ext/tpx/Makefile ../ext/Makefile ../ext/recipes/Makefile ../ext/f2c_libs/Makefile ../ext/f2c_blas/Makefile ../ext/f2c_lapack/Makefile ../ext/f2c_math/Makefile ../ext/f2c_recipes/Makefile ../examples/Makefile ../examples/cxx/Makefile ../Makefile ../tools/Makefile ../tools/src/Makefile ../tools/src/sample.mak ../tools/src/finish_install.py ../tools/src/package4mac ../tools/templates/f77/demo.mak ../tools/templates/f90/demo.mak ../tools/templates/cxx/demo.mak ../tools/testtools/Makefile ../data/inputs/Makefile ../test_problems/Makefile ../test_problems/cxx_ex/Makefile ../test_problems/silane_equil/Makefile ../test_problems/surfkin/Makefile ../test_problems/diamondSurf/Makefile ../test_problems/ck2cti_test/Makefile ../test_problems/ck2cti_test/runtest ../test_problems/python/Makefile"
|
||||
ac_config_files="$ac_config_files ../Cantera/Makefile ../Cantera/src/Makefile ../Cantera/src/zeroD/Makefile ../Cantera/src/oneD/Makefile ../Cantera/src/converters/Makefile ../Cantera/src/transport/Makefile ../Cantera/clib/src/Makefile ../Cantera/fortran/src/Makefile ../Cantera/fortran/f77demos/f77demos.mak ../Cantera/fortran/f77demos/isentropic.dsp ../Cantera/matlab/Makefile ../Cantera/matlab/setup_matlab.py ../Cantera/matlab/setup_winmatlab.py ../Cantera/python/Makefile ../Cantera/python/setup.py ../Cantera/cxx/Makefile ../Cantera/cxx/src/Makefile ../Cantera/cxx/demos/Makefile ../Cantera/user/Makefile ../Cantera/python/src/Makefile ../ext/lapack/Makefile ../ext/blas/Makefile ../ext/cvode/Makefile ../ext/math/Makefile ../ext/tpx/Makefile ../ext/Makefile ../ext/recipes/Makefile ../ext/f2c_libs/Makefile ../ext/f2c_blas/Makefile ../ext/f2c_lapack/Makefile ../ext/f2c_math/Makefile ../ext/f2c_recipes/Makefile ../examples/Makefile ../examples/cxx/Makefile ../Makefile ../tools/Makefile ../tools/src/Makefile ../tools/src/sample.mak ../tools/src/finish_install.py ../tools/src/package4mac ../tools/templates/f77/demo.mak ../tools/templates/f90/demo.mak ../tools/templates/cxx/demo.mak ../tools/testtools/Makefile ../data/inputs/Makefile ../test_problems/Makefile ../test_problems/cxx_ex/Makefile ../test_problems/silane_equil/Makefile ../test_problems/surfkin/Makefile ../test_problems/diamondSurf/Makefile ../test_problems/ck2cti_test/Makefile ../test_problems/ck2cti_test/runtest ../test_problems/python/Makefile ../bin/install_tsc"
|
||||
|
||||
|
||||
test "x$prefix" = xNONE && prefix=$ac_default_prefix
|
||||
|
|
@ -4574,6 +4596,7 @@ do
|
|||
"../test_problems/ck2cti_test/Makefile" ) CONFIG_FILES="$CONFIG_FILES ../test_problems/ck2cti_test/Makefile" ;;
|
||||
"../test_problems/ck2cti_test/runtest" ) CONFIG_FILES="$CONFIG_FILES ../test_problems/ck2cti_test/runtest" ;;
|
||||
"../test_problems/python/Makefile" ) CONFIG_FILES="$CONFIG_FILES ../test_problems/python/Makefile" ;;
|
||||
"../bin/install_tsc" ) CONFIG_FILES="$CONFIG_FILES ../bin/install_tsc" ;;
|
||||
"../config.h" ) CONFIG_HEADERS="$CONFIG_HEADERS ../config.h" ;;
|
||||
*) { { echo "$as_me:$LINENO: error: invalid argument: $ac_config_target" >&5
|
||||
echo "$as_me: error: invalid argument: $ac_config_target" >&2;}
|
||||
|
|
@ -4660,6 +4683,7 @@ s,@ECHO_N@,$ECHO_N,;t t
|
|||
s,@ECHO_T@,$ECHO_T,;t t
|
||||
s,@LIBS@,$LIBS,;t t
|
||||
s,@CVF_LIBDIR@,$CVF_LIBDIR,;t t
|
||||
s,@USE_CLIB_DLL@,$USE_CLIB_DLL,;t t
|
||||
s,@local_inst@,$local_inst,;t t
|
||||
s,@local_python_inst@,$local_python_inst,;t t
|
||||
s,@python_prefix@,$python_prefix,;t t
|
||||
|
|
@ -4747,6 +4771,7 @@ s,@FLIBS@,$FLIBS,;t t
|
|||
s,@BUILD_F90@,$BUILD_F90,;t t
|
||||
s,@F90@,$F90,;t t
|
||||
s,@F90FLAGS@,$F90FLAGS,;t t
|
||||
s,@F90BUILDFLAGS@,$F90BUILDFLAGS,;t t
|
||||
s,@precompile_headers@,$precompile_headers,;t t
|
||||
s,@CXX_DEPENDS@,$CXX_DEPENDS,;t t
|
||||
s,@OS_IS_DARWIN@,$OS_IS_DARWIN,;t t
|
||||
|
|
@ -5231,6 +5256,10 @@ fi
|
|||
if test -f "../test_problems/ck2cti_test/runtest"; then
|
||||
chmod +x ../test_problems/ck2cti_test/runtest
|
||||
fi
|
||||
if test -f "../bin/install_tsc"; then
|
||||
chmod +x ../bin/install_tsc
|
||||
fi
|
||||
|
||||
|
||||
echo
|
||||
if test "x${OS_IS_WIN}" = "x0"; then
|
||||
|
|
|
|||
|
|
@ -691,14 +691,16 @@ EOF
|
|||
isnag=`grep -c NAGWare f90out`
|
||||
if test "x${isnag}" != "x0"; then
|
||||
f90type="NAG"
|
||||
f90opts="-I. -I${ct_incroot}"
|
||||
f90opts="-I. -I${ct_incdir}"
|
||||
f90buildopts="-I."
|
||||
fi
|
||||
#
|
||||
msg=`${F90} -V -c testf90.f90 &> f90out`
|
||||
isabsoft=`grep -c Absoft f90out`
|
||||
if test "x${isabsoft}" != "x0"; then
|
||||
f90type="Absoft"
|
||||
f90opts="-p. -p${ct_incroot} -s -YEXT_NAMES=LCS -YEXT_SFX=_ -YCFRL=1"
|
||||
f90opts="-p. -p${ct_incdir} -s -YEXT_NAMES=LCS -YEXT_SFX=_ -YCFRL=1"
|
||||
f90buildopts="-p. -s -YEXT_NAMES=LCS -YEXT_SFX=_ -YCFRL=1"
|
||||
fi
|
||||
rm -f testf90.f90 f90out
|
||||
AC_MSG_RESULT(${f90type})
|
||||
|
|
@ -709,10 +711,13 @@ EOF
|
|||
fi
|
||||
fi
|
||||
fi
|
||||
savef90flags=${F90FLAGS}
|
||||
F90FLAGS=${f90opts}' '${F90FLAGS}
|
||||
F90BUILDFLAGS=${f90buildopts}' '${savef90flags}
|
||||
AC_SUBST(BUILD_F90)
|
||||
AC_SUBST(F90)
|
||||
AC_SUBST(F90FLAGS)
|
||||
AC_SUBST(F90BUILDFLAGS)
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
1
configure
vendored
1
configure
vendored
|
|
@ -163,7 +163,6 @@ F90=${F90:=f95}
|
|||
F90FLAGS=${F90FLAGS:='-O2'}
|
||||
|
||||
|
||||
|
||||
#----------------------------------------------------------------------
|
||||
# Customizations / Extensions
|
||||
#----------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -10,7 +10,6 @@ namespace tpx {
|
|||
|
||||
double RedlichKwong::up() {
|
||||
double u = -Pp()/Rho + hresid() + m_energy_offset;
|
||||
//cout << "up = " << u << endl;
|
||||
return u;
|
||||
}
|
||||
|
||||
|
|
@ -23,23 +22,19 @@ namespace tpx {
|
|||
|
||||
double RedlichKwong::sresid(){
|
||||
double hh = m_b * (Rho/m_mw);
|
||||
//cout << "hh = " << hh << endl;
|
||||
double sresid_mol_R = log(z()*(1.0 - hh))
|
||||
- (0.5*m_a/(m_b*8314.3*T*sqrt(T)))*log(1.0 + hh);
|
||||
double sp = 8314.3*sresid_mol_R/m_mw;
|
||||
//cout << "sresid = " << sp << endl;
|
||||
return sp;
|
||||
}
|
||||
|
||||
double RedlichKwong::sp() {
|
||||
const double Pref = 101325.0;
|
||||
double rgas = 8314.3/m_mw;
|
||||
//cout << "P = " << Rho*rgas*T << endl;
|
||||
double ss = rgas*(log(Pref/(Rho*rgas*T)));
|
||||
double sr = sresid();
|
||||
double p = Pp();
|
||||
double s = rgas*(log(Pref/p)) + sr + m_entropy_offset;
|
||||
//cout << "sp = " << s << " " << ss << " " << sr << " " << m_entropy_offset << endl;
|
||||
return s;
|
||||
}
|
||||
|
||||
|
|
@ -52,9 +47,7 @@ namespace tpx {
|
|||
double R = 8314.3;
|
||||
double V = m_mw/Rho;
|
||||
double pp = R*T/(V - m_b) - m_a/(sqrt(T)*V*(V+m_b));
|
||||
//cout << "molar V, T, P = " << V << " " << T << " " << pp << endl;
|
||||
return pp;
|
||||
//cout << "Rho, T, Pp = " << pp << endl;
|
||||
}
|
||||
|
||||
double RedlichKwong::Psat(){
|
||||
|
|
@ -71,15 +64,11 @@ namespace tpx {
|
|||
double pp = Psat();
|
||||
double Rhsave = Rho;
|
||||
for (i = 0; i < 50; i++) {
|
||||
//pp = Pp();
|
||||
c = m_b*m_b + m_b*GasConstant*T/pp - m_a/(pp*sqt);
|
||||
vnew = (1.0/c)*(v*v*v - GasConstant*T*v*v/pp - m_a*m_b/(pp*sqt));
|
||||
v = vnew;
|
||||
//Rho = m_mw/v;
|
||||
//cout << "ldens Rho = " << Rho << " " << z() << " " << Pp() << endl;
|
||||
}
|
||||
Rho = Rhsave;
|
||||
//cout << "ldens: " << m_mw/vnew << endl;
|
||||
return m_mw/vnew;
|
||||
}
|
||||
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue