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minor bug fixes

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This commit is contained in:
Dave Goodwin 2007-05-10 20:22:36 +00:00
parent 9a13b924d8
commit 9ec5f81be1
10 changed files with 57 additions and 48 deletions
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2
Cantera/cxx/src/Makefile.in
View file

@ -23,7 +23,7 @@ DEPENDS = $(OBJS:.o=.d)
CXX = @CXX@
# the directory where Cantera include files may be found.
CXX_INCLUDES = -I../../src/base -I../../src/thermo
CXX_INCLUDES = -I../../src/base -I../../src/thermo @CXX_INCLUDES@
# how to compile C++ source files to object files
.@CXX_EXT@.@OBJ_EXT@:

2
Cantera/fortran/src/Makefile.in
View file

@ -54,7 +54,7 @@ LIB_DEPS = $(CANTERA_LIBDIR)/libctbase.a \
# the directory where module .mod files should be put
MODULE_DIR = @buildinc@/cantera
CXX_INCLUDES = -I../../src/base -I../../src/thermo -I../../src/kinetics -I../../src/transport -I../../src/numerics -I../../src/oneD -I../../src/zeroD -I../../src/equil -I../../src/converters
CXX_INCLUDES = -I../../src/base -I../../src/thermo -I../../src/kinetics -I../../src/transport -I../../src/numerics -I../../src/oneD -I../../src/zeroD -I../../src/equil -I../../src/converters @CXX_INCLUDES@
# flags passed to the C++ compiler/linker for the linking step
LCXX_FLAGS = -L$(CANTERA_LIBDIR) @CXXFLAGS@

14
Cantera/src/base/utilities.h
View file

@ -16,6 +16,15 @@
#include <Accelerate.h>
#endif
template<class T> struct timesConstant : public std::unary_function<T, double>
{
timesConstant(T c) : m_c(c) {}
double operator()(T x) {return m_c * x;}
T m_c;
};
namespace Cantera {
/*!
@ -159,8 +168,9 @@ namespace Cantera {
template<class InputIter, class OutputIter, class S>
inline void scale(InputIter begin, InputIter end,
OutputIter out, S scale_factor) {
for (; begin != end; ++begin, ++out)
*out = scale_factor * *begin;
transform(begin, end, out, timesConstant<S>(scale_factor));
// for (; begin != end; ++begin, ++out)
//*out = scale_factor * *begin;
}
/*!

2
Cantera/src/equil/BasisOptimize.cpp
View file

@ -4,8 +4,8 @@
* Functions which calculation optimized basis of the
* stoichiometric coefficient matrix (see /ref equil functions)
*/
/*
/*
* $Author$
* $Date$
* $Revision$

68
Cantera/src/thermo/State.cpp
View file

@ -28,13 +28,6 @@
using namespace std;
template<class T> struct timesConstant : public unary_function<T, double>
{
timesConstant(T c) : m_c(c) {}
double operator()(T x) {return m_c * x;}
T m_c;
};
namespace Cantera {
State::State() : m_kk(0), m_temp(0.0), m_dens(0.001), m_mmw(0.0) {}
@ -90,23 +83,23 @@ namespace Cantera {
int k;
doublereal sum = 0.0, norm = 0.0;
sum = dot(x, x + m_kk, m_molwts.begin());
for (k = 0; k != m_kk; ++k) {
m_ym[k] = x[k] / sum;
m_y[k] = m_molwts[k]*m_ym[k];
norm += x[k];
}
doublereal rsum = 1.0/sum;
transform(x, x + m_kk, m_ym.begin(), timesConstant<double>(rsum));
transform(m_ym.begin(), m_ym.begin() + m_kk, m_molwts.begin(),
m_y.begin(), multiplies<double>());
norm = accumulate(x, x + m_kk, 0.0);
//for (k = 0; k != m_kk; ++k) {
// m_ym[k] = x[k] / sum;
// m_y[k] = m_molwts[k]*m_ym[k];
// norm += x[k];
//}
m_mmw = sum/norm;
}
void State::setMoleFractions_NoNorm(const doublereal* x) {
int k;
m_mmw = dot(x, x + m_kk, m_molwts.begin());
doublereal rmmw = 1.0/m_mmw;
//for (k = 0; k != m_kk; ++k) {
// m_ym[k] = x[k]*rmmw;
//m_y[k] = m_ym[k] * m_molwts[k];
//}
transform(x, x + m_kk, m_ym.begin(), timesConstant<double>(rmmw));
transform(x, x + m_kk, m_ym.begin(), timesConstant<double>(rmmw));
transform(m_y.begin(), m_y.begin() + m_kk, m_molwts.begin(),
m_y.begin(), multiplies<double>());
}
@ -135,28 +128,37 @@ namespace Cantera {
doublereal norm = 0.0, sum = 0.0;
int k;
//cblas_dcopy(m_kk, y, 1, m_y.begin(), 1);
for (k = 0; k != m_kk; ++k) {
norm += y[k];
m_y[k] = y[k];
}
//scale(y, y + m_kk, m_y.begin(), 1.0/norm);
scale(m_kk, 1.0/norm, m_y.begin());
norm = accumulate(y, y + m_kk, 0.0);
copy(y, y + m_kk, m_y.begin());
scale(y, y + m_kk, m_y.begin(), 1.0/norm);
// for (k = 0; k != m_kk; ++k) {
// norm += y[k];
// m_y[k] = y[k];
//}
for (k = 0; k != m_kk; ++k) {
m_ym[k] = m_y[k] * m_rmolwts[k];
sum += m_ym[k];
}
//scale(m_kk, 1.0/norm, m_y.begin());
transform(m_y.begin(), m_y.begin() + m_kk, m_rmolwts.begin(),
m_ym.begin(), multiplies<double>());
sum = accumulate(m_ym.begin(), m_ym.begin() + m_kk, 0.0);
// for (k = 0; k != m_kk; ++k) {
// m_ym[k] = m_y[k] * m_rmolwts[k];
// sum += m_ym[k];
//}
m_mmw = 1.0/sum;
}
void State::setMassFractions_NoNorm(const doublereal* y) {
int k;
doublereal sum = 0.0;
for (k = 0; k != m_kk; ++k) {
m_y[k] = y[k];
m_ym[k] = m_y[k] * m_rmolwts[k];
sum += m_ym[k];
}
copy(y, y + m_kk, m_y.begin());
transform(m_y.begin(), m_y.end(), m_rmolwts.begin(), m_ym.begin(),
multiplies<double>());
sum = accumulate(m_ym.begin(), m_ym.end(), 0.0);
//for (k = 0; k != m_kk; ++k) {
// m_y[k] = y[k];
// m_ym[k] = m_y[k] * m_rmolwts[k];
// sum += m_ym[k];
//}
m_mmw = 1.0/sum;
}

3
configure vendored
View file

@ -8840,7 +8840,7 @@ fi
ac_config_files="$ac_config_files Makefile Cantera/Makefile Cantera/src/Makefile Cantera/src/app/Makefile Cantera/src/base/Makefile Cantera/src/zeroD/Makefile Cantera/src/oneD/Makefile Cantera/src/converters/Makefile Cantera/src/transport/Makefile Cantera/src/thermo/Makefile Cantera/src/kinetics/Makefile Cantera/src/numerics/Makefile Cantera/src/equil/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/recipes/Makefile ext/tpx/Makefile ext/Makefile ext/f2c_libs/Makefile ext/f2c_blas/Makefile ext/f2c_lapack/Makefile ext/f2c_math/Makefile examples/Makefile examples/cxx/Makefile tools/Makefile tools/doc/Cantera.cfg tools/doc/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/ChemEquil_gri_matrix/Makefile test_problems/ChemEquil_gri_pairs/Makefile test_problems/ChemEquil_ionizedGas/Makefile test_problems/ChemEquil_red1/Makefile test_problems/fracCoeff/Makefile test_problems/negATest/Makefile test_problems/ck2cti_test/Makefile test_problems/ck2cti_test/runtest test_problems/min_python/Makefile test_problems/min_python/minDiamond/Makefile test_problems/min_python/negATest/Makefile test_problems/pureFluidTest/Makefile test_problems/python/Makefile test_problems/cathermo/Makefile test_problems/cathermo/issp/Makefile test_problems/cathermo/ims/Makefile test_problems/cathermo/stoichSubSSTP/Makefile test_problems/cathermo/testIAPWS/Makefile test_problems/cathermo/testIAPWSPres/Makefile test_problems/cathermo/testIAPWSTripP/Makefile test_problems/cathermo/testWaterPDSS/Makefile test_problems/cathermo/testWaterTP/Makefile test_problems/cathermo/HMW_test_1/Makefile test_problems/cathermo/HMW_test_3/Makefile test_problems/cathermo/HMW_graph_GvT/Makefile test_problems/cathermo/HMW_graph_GvI/Makefile test_problems/cathermo/HMW_graph_HvT/Makefile test_problems/cathermo/HMW_graph_CpvT/Makefile test_problems/cathermo/HMW_graph_VvT/Makefile test_problems/cathermo/DH_graph_1/Makefile test_problems/cathermo/DH_graph_acommon/Makefile test_problems/cathermo/DH_graph_NM/Makefile test_problems/cathermo/DH_graph_Pitzer/Makefile test_problems/cathermo/DH_graph_bdotak/Makefile bin/install_tsc"
ac_config_files="$ac_config_files Makefile Cantera/Makefile Cantera/src/Makefile Cantera/src/base/Makefile Cantera/src/zeroD/Makefile Cantera/src/oneD/Makefile Cantera/src/converters/Makefile Cantera/src/transport/Makefile Cantera/src/thermo/Makefile Cantera/src/kinetics/Makefile Cantera/src/numerics/Makefile Cantera/src/equil/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/recipes/Makefile ext/tpx/Makefile ext/Makefile ext/f2c_libs/Makefile ext/f2c_blas/Makefile ext/f2c_lapack/Makefile ext/f2c_math/Makefile examples/Makefile examples/cxx/Makefile tools/Makefile tools/doc/Cantera.cfg tools/doc/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/ChemEquil_gri_matrix/Makefile test_problems/ChemEquil_gri_pairs/Makefile test_problems/ChemEquil_ionizedGas/Makefile test_problems/ChemEquil_red1/Makefile test_problems/fracCoeff/Makefile test_problems/negATest/Makefile test_problems/ck2cti_test/Makefile test_problems/ck2cti_test/runtest test_problems/min_python/Makefile test_problems/min_python/minDiamond/Makefile test_problems/min_python/negATest/Makefile test_problems/pureFluidTest/Makefile test_problems/python/Makefile test_problems/cathermo/Makefile test_problems/cathermo/issp/Makefile test_problems/cathermo/ims/Makefile test_problems/cathermo/stoichSubSSTP/Makefile test_problems/cathermo/testIAPWS/Makefile test_problems/cathermo/testIAPWSPres/Makefile test_problems/cathermo/testIAPWSTripP/Makefile test_problems/cathermo/testWaterPDSS/Makefile test_problems/cathermo/testWaterTP/Makefile test_problems/cathermo/HMW_test_1/Makefile test_problems/cathermo/HMW_test_3/Makefile test_problems/cathermo/HMW_graph_GvT/Makefile test_problems/cathermo/HMW_graph_GvI/Makefile test_problems/cathermo/HMW_graph_HvT/Makefile test_problems/cathermo/HMW_graph_CpvT/Makefile test_problems/cathermo/HMW_graph_VvT/Makefile test_problems/cathermo/DH_graph_1/Makefile test_problems/cathermo/DH_graph_acommon/Makefile test_problems/cathermo/DH_graph_NM/Makefile test_problems/cathermo/DH_graph_Pitzer/Makefile test_problems/cathermo/DH_graph_bdotak/Makefile bin/install_tsc"
test "x$prefix" = xNONE && prefix=$ac_default_prefix
@ -9316,7 +9316,6 @@ do
"Makefile" ) CONFIG_FILES="$CONFIG_FILES Makefile" ;;
"Cantera/Makefile" ) CONFIG_FILES="$CONFIG_FILES Cantera/Makefile" ;;
"Cantera/src/Makefile" ) CONFIG_FILES="$CONFIG_FILES Cantera/src/Makefile" ;;
"Cantera/src/app/Makefile" ) CONFIG_FILES="$CONFIG_FILES Cantera/src/app/Makefile" ;;
"Cantera/src/base/Makefile" ) CONFIG_FILES="$CONFIG_FILES Cantera/src/base/Makefile" ;;
"Cantera/src/zeroD/Makefile" ) CONFIG_FILES="$CONFIG_FILES Cantera/src/zeroD/Makefile" ;;
"Cantera/src/oneD/Makefile" ) CONFIG_FILES="$CONFIG_FILES Cantera/src/oneD/Makefile" ;;

1
configure.in
View file

@ -1386,7 +1386,6 @@ dnl Checks for library functions.
AC_OUTPUT(Makefile \
Cantera/Makefile \
Cantera/src/Makefile \
Cantera/src/app/Makefile \
Cantera/src/base/Makefile \
Cantera/src/zeroD/Makefile \
Cantera/src/oneD/Makefile \

5
ext/f2c_libs/arith.h
View file

@ -1,4 +1,3 @@
#define IEEE_MC68k
#define Arith_Kind_ASL 2
#define Double_Align
#define IEEE_8087
#define Arith_Kind_ASL 1
#define NANCHECK

2
preconfig
View file

@ -359,7 +359,7 @@ SHARED=${SHARED:="-dynamic"}
# if you don't have it. This is turned off by default, in which case
# boost is not required to build Cantera.
BUILD_THREAD_SAFE=${BUILD_THREAD_SAFE:="n"}
BUILD_THREAD_SAFE=${BUILD_THREAD_SAFE:="y"}
# where boost header and library files may be found
BOOST_INC_DIR=${BOOST_INC_DIR:="/usr/local/include/boost-1_34"}

6
tools/src/Makefile.in
View file

@ -26,7 +26,7 @@ exes = $(progs)
endif
.cpp.o:
@CXX@ -c $< @DEFS@ $(INCDIR)base $(INCDIR)converters @CXXFLAGS@ $(CXX_FLAGS)
@CXX@ -c $< @DEFS@ $(INCDIR)base $(INCDIR)converters @CXX_INCLUDES@ @CXXFLAGS@ $(CXX_FLAGS)
all: $(exes)
@ -35,7 +35,7 @@ ck: $(BINDIR)/ck2cti
$(BINDIR)/ck2cti: ck2cti.o $(CONVLIB_DEP)
$(RM) $(BINDIR)/ck2cti
@CXX@ -o $(BINDIR)/ck2cti ck2cti.o $(LCXX_FLAGS) \
-lconverters -lctbase -ltpx -lctcxx $(LCXX_END_LIBS)
-lconverters -lctbase -ltpx -lctcxx $(LOCAL_LIBS) $(LCXX_END_LIBS)
$(BINDIR)/cti2ctml: cti2ctml.o
$(RM) $(BINDIR)/cti2ctml
@ -45,7 +45,7 @@ $(BINDIR)/cti2ctml: cti2ctml.o
$(BINDIR)/fixtext: fixtext.o
$(RM) $(BINDIR)/fixtext
@CXX@ -o $(BINDIR)/fixtext fixtext.o $(LCXX_FLAGS) \
$(LCXX_END_LIBS)
$(LOCAL_LIBS) $(LCXX_END_LIBS)
$(CONVLIB_DEP):
cd ../../Cantera/src/converters; @MAKE@