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[Test] Run C++ programs from User Guide as part of test suite
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speth committed Jan 16, 2024
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94 changes: 6 additions & 88 deletions doc/sphinx/userguide/cxx-tutorial.md
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Expand Up @@ -35,36 +35,8 @@ and flexible methods of compiling programs that use the Cantera C++ library, see

Running this program produces the output below:

```none
ohmech:
temperature 500 K
pressure 2.0265e+05 Pa
density 0.36118 kg/m^3
mean mol. weight 7.4093 kg/kmol
phase of matter gas
1 kg 1 kmol
--------------- ---------------
enthalpy -2.4772e+06 -1.8354e+07 J
internal energy -3.0382e+06 -2.2511e+07 J
entropy 20699 1.5337e+05 J/K
Gibbs function -1.2827e+07 -9.5038e+07 J
heat capacity c_p 3919.1 29038 J/K
heat capacity c_v 2797 20724 J/K
mass frac. Y mole frac. X chem. pot. / RT
--------------- --------------- ---------------
H2 0.21767 0.8 -15.644
H 0 0
O 0 0
O2 0 0
OH 0 0
H2O 0.24314 0.1 -82.953
HO2 0 0
H2O2 0 0
AR 0.53919 0.1 -20.503
N2 0 0
```{literalinclude} ../../../../test_problems/cxx_userguide/demo1a_blessed.txt
:language: none
```

As C++ programs go, this one is quite short. It is the Cantera equivalent of the "Hello,
Expand Down Expand Up @@ -174,36 +146,8 @@ to a state of chemical equilibrium, holding the temperature and pressure fixed.

The program output is:

```none
ohmech:
temperature 1500 K
pressure 2.0265e+05 Pa
density 0.31683 kg/m^3
mean mol. weight 19.499 kg/kmol
phase of matter gas
1 kg 1 kmol
--------------- ---------------
enthalpy -4.1789e+06 -8.1485e+07 J
internal energy -4.8186e+06 -9.3957e+07 J
entropy 11283 2.2001e+05 J/K
Gibbs function -2.1104e+07 -4.115e+08 J
heat capacity c_p 1893 36912 J/K
heat capacity c_v 1466.6 28597 J/K
mass frac. Y mole frac. X chem. pot. / RT
--------------- --------------- ---------------
H2 0.025847 0.25 -19.295
H 3.2181e-07 6.2252e-06 -9.6477
O 6.2927e-12 7.6693e-12 -26.377
O2 1.1747e-11 7.1586e-12 -52.753
OH 3.0994e-07 3.5535e-07 -36.024
H2O 0.46195 0.5 -45.672
HO2 1.2362e-14 7.3034e-15 -62.401
H2O2 6.904e-13 3.9578e-13 -72.049
AR 0.51221 0.25 -21.339
N2 0 0
```{literalinclude} ../../../../test_problems/cxx_userguide/demoequil_blessed.txt
:language: none
```

How can we tell that this is really a state of chemical equilibrium? Well, by applying
Expand Down Expand Up @@ -239,34 +183,8 @@ types from a {ct}`Solution` object:

This program produces the output below:

```none
Net reaction rates for reactions involving CO2
11 CO + O (+M) <=> CO2 (+M) 3.54150687e-08
13 HCO + O <=> CO2 + H 1.95679990e-11
29 CH2CO + O <=> CH2 + CO2 3.45366954e-17
30 CO + O2 <=> CO2 + O 2.70102741e-13
98 CO + OH <=> CO2 + H 6.46935827e-03
119 CO + HO2 <=> CO2 + OH 1.86807592e-10
131 CH + CO2 <=> CO + HCO 9.41365868e-14
151 CH2(S) + CO2 <=> CH2 + CO2 3.11161343e-12
152 CH2(S) + CO2 <=> CH2O + CO 2.85339294e-11
225 NCO + O2 <=> CO2 + NO 3.74127381e-19
228 NCO + NO <=> CO2 + N2 6.25672710e-14
261 HNCO + O <=> CO2 + NH 6.84524918e-13
267 HNCO + OH <=> CO2 + NH2 7.78871222e-10
279 CO2 + NH <=> CO + HNO -3.30333709e-09
281 NCO + NO2 <=> CO2 + N2O 2.14286657e-20
282 CO2 + N <=> CO + NO 6.42658345e-10
289 CH2 + O2 => CO2 + 2 H 1.51032305e-18
304 CH2CHO + O => CH2 + CO2 + H 1.00331721e-19
T viscosity thermal conductivity
------ ----------- --------------------
300.0 1.6701e-05 4.2143e-02
400.0 2.0896e-05 5.2797e-02
500.0 2.4704e-05 6.2827e-02
600.0 2.8230e-05 7.2625e-02
700.0 3.1536e-05 8.2311e-02
```{literalinclude} ../../../../test_problems/cxx_userguide/kinetics_transport_blessed.txt
:language: none
```

## Examples of additional C++ functionality
Expand Down
70 changes: 46 additions & 24 deletions samples/cxx/SConscript
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@@ -1,27 +1,45 @@
from os.path import join as pjoin
import os
from buildutils import *
from collections import namedtuple

Import('env', 'build', 'install', 'buildSample')

# (subdir, program name, [source extensions], openmp_flag)
Sample = namedtuple(
'Sample',
('name', 'srcdir', 'dest_dir', 'file_patterns', 'openmp', 'install'),
defaults=(None, ['cpp'], False, True)
)

samples = [
('combustor', 'combustor', ['cpp'], False),
('custom', 'custom', ['cpp'], False),
('demo', 'demo', ['cpp'], False),
('flamespeed', 'flamespeed', ['cpp'], False),
('kinetics1', 'kinetics1', ['cpp'], False),
('jacobian', 'derivative_speed', ['cpp'], False),
('gas_transport', 'gas_transport', ['cpp'], False),
('rankine', 'rankine', ['cpp'], False),
('LiC6_electrode', 'LiC6_electrode', ['cpp'], False),
('openmp_ignition', 'openmp_ignition', ['cpp'], True),
('bvp', 'blasius', ['cpp'], False)
Sample('combustor', 'combustor'),
Sample('custom', 'custom'),
Sample('demo', 'demo'),
Sample('flamespeed', 'flamespeed'),
Sample('kinetics1', 'kinetics1'),
Sample('derivative_speed', 'jacobian'),
Sample('gas_transport', 'gas_transport'),
Sample('rankine', 'rankine'),
Sample('LiC6_electrode', 'LiC6_electrode'),
Sample('openmp_ignition', 'openmp_ignition', openmp=True),
Sample('blasius', 'bvp'),
Sample('demo1a', '#doc/sphinx/userguide',
dest_dir='#build/samples/userguide',
file_patterns=['^demo1a.cpp'], install=False),
Sample('thermodemo', '#doc/sphinx/userguide',
dest_dir='#build/samples/userguide',
file_patterns=['^thermodemo.cpp'], install=False),
Sample('demoequil', '#doc/sphinx/userguide',
dest_dir='#build/samples/userguide',
file_patterns=['^demoequil.cpp'], install=False),
Sample('kinetics_transport', '#doc/sphinx/userguide',
dest_dir='#build/samples/userguide',
file_patterns=['^kinetics_transport.cpp'], install=False),
]

for subdir, name, extensions, openmp in samples:
for sample in samples:
localenv = env.Clone()
if openmp:
if sample.openmp:
localenv.Append(CXXFLAGS=env['openmp_flag'], LINKFLAGS=env['openmp_flag'])
if env['using_apple_clang']:
localenv.Append(LIBS=['omp'])
Expand All @@ -43,11 +61,15 @@ set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} ${OpenMP_EXE_LINKER_FLAGS}
localenv.Append(LIBS=env['cantera_shared_libs'])
localenv.Prepend(CPPPATH=['#include'])

if openmp and not env['HAS_OPENMP']:
logger.info(f"Skipping sample {name!r} because 'omp.h' was not found.")
dest_dir = sample.dest_dir or sample.srcdir
if sample.openmp and not env['HAS_OPENMP']:
logger.info(f"Skipping sample {sample.name!r} because 'omp.h' was not found.")
else:
buildSample(localenv.Program, pjoin(subdir, name),
multi_glob(localenv, subdir, *extensions))
buildSample(localenv.Program, pjoin(dest_dir, sample.name),
multi_glob(localenv, sample.srcdir, *sample.file_patterns))

if not sample.install:
continue

# Note: These CMakeLists.txt and SConstruct files are automatically installed
# by the "RecursiveInstall" that grabs everything in the cxx directory.
Expand Down Expand Up @@ -92,8 +114,8 @@ set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} ${OpenMP_EXE_LINKER_FLAGS}
localenv['tmpl_cantera_libdirs'] = repr([x for x in libdirs if x])
localenv['cmake_cantera_libdirs'] = ' '.join(quoted(x) for x in libdirs if x)
localenv['tmpl_cantera_linkflags'] = repr(link_flags)
localenv['tmpl_progname'] = name
localenv['tmpl_sourcename'] = name + '.cpp'
localenv['tmpl_progname'] = sample.name
localenv['tmpl_sourcename'] = sample.name + '.cpp'
env_args = []

## Generate SConstruct files to be installed
Expand All @@ -112,9 +134,9 @@ set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} ${OpenMP_EXE_LINKER_FLAGS}
# environment variables optionally overriding
localenv['tmpl_cxx'] = env.subst("env['CXX'] = os.environ.get('CXX', '$CXX')")

sconstruct = localenv.SubstFile(pjoin(subdir, 'SConstruct'), 'SConstruct.in')
install(pjoin('$inst_sampledir', 'cxx', subdir), sconstruct)
sconstruct = localenv.SubstFile(pjoin(dest_dir, 'SConstruct'), 'SConstruct.in')
install(pjoin('$inst_sampledir', 'cxx', dest_dir), sconstruct)

## Generate CMakeList.txt files to be installed
cmakelists = localenv.SubstFile(pjoin(subdir, 'CMakeLists.txt'), 'CMakeLists.txt.in')
install(pjoin('$inst_sampledir', 'cxx', subdir), cmakelists)
cmakelists = localenv.SubstFile(pjoin(dest_dir, 'CMakeLists.txt'), 'CMakeLists.txt.in')
install(pjoin('$inst_sampledir', 'cxx', dest_dir), cmakelists)
11 changes: 11 additions & 0 deletions test_problems/SConscript
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Expand Up @@ -243,6 +243,17 @@ Test('cxx-rankine', 'cxx_samples', '#build/samples/cxx/rankine/rankine',

Test('clib-demo', 'clib', '#build/samples/clib/demo', 'clib_demo_blessed.txt')

# C++ programs from User Guide
Test('cxx-guide-demo1a', 'cxx_userguide', '#build/samples/userguide/demo1a',
blessedName='demo1a_blessed.txt')
Test('cxx-guide-thermodemo', 'cxx_userguide', '#build/samples/userguide/thermodemo',
blessedName='thermodemo_blessed.txt')
Test('cxx-guide-demoequil', 'cxx_userguide', '#build/samples/userguide/demoequil',
blessedName='demoequil_blessed.txt')
Test('cxx-guide-kinetics_transport', 'cxx_userguide',
'#build/samples/userguide/kinetics_transport',
blessedName='kinetics_transport_blessed.txt')

if env['f90_interface'] == 'y':
Test('f90-demo', 'fortran', '#build/samples/f90/demo', 'f90_demo_blessed.txt',
threshold=1e-10)
Expand Down
31 changes: 31 additions & 0 deletions test_problems/cxx_userguide/demo1a_blessed.txt
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ohmech:

temperature 500 K
pressure 2.0265e+05 Pa
density 0.36118 kg/m^3
mean mol. weight 7.4093 kg/kmol
phase of matter gas

1 kg 1 kmol
--------------- ---------------
enthalpy -2.4772e+06 -1.8354e+07 J
internal energy -3.0382e+06 -2.2511e+07 J
entropy 20699 1.5337e+05 J/K
Gibbs function -1.2827e+07 -9.5038e+07 J
heat capacity c_p 3919.1 29038 J/K
heat capacity c_v 2797 20724 J/K

mass frac. Y mole frac. X chem. pot. / RT
--------------- --------------- ---------------
H2 0.21767 0.8 -15.644
H 0 0
O 0 0
O2 0 0
OH 0 0
H2O 0.24314 0.1 -82.953
HO2 0 0
H2O2 0 0
AR 0.53919 0.1 -20.503
N2 0 0

31 changes: 31 additions & 0 deletions test_problems/cxx_userguide/demoequil_blessed.txt
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ohmech:

temperature 1500 K
pressure 2.0265e+05 Pa
density 0.31683 kg/m^3
mean mol. weight 19.499 kg/kmol
phase of matter gas

1 kg 1 kmol
--------------- ---------------
enthalpy -4.1789e+06 -8.1485e+07 J
internal energy -4.8186e+06 -9.3957e+07 J
entropy 11283 2.2001e+05 J/K
Gibbs function -2.1104e+07 -4.115e+08 J
heat capacity c_p 1893 36912 J/K
heat capacity c_v 1466.6 28597 J/K

mass frac. Y mole frac. X chem. pot. / RT
--------------- --------------- ---------------
H2 0.025847 0.25 -19.295
H 3.2181e-07 6.2252e-06 -9.6477
O 6.2927e-12 7.6693e-12 -26.377
O2 1.1747e-11 7.1586e-12 -52.753
OH 3.0994e-07 3.5535e-07 -36.024
H2O 0.46195 0.5 -45.672
HO2 1.2362e-14 7.3034e-15 -62.401
H2O2 6.904e-13 3.9578e-13 -72.049
AR 0.51221 0.25 -21.339
N2 0 0

27 changes: 27 additions & 0 deletions test_problems/cxx_userguide/kinetics_transport_blessed.txt
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Net reaction rates for reactions involving CO2
11 CO + O (+M) <=> CO2 (+M) 3.54150687e-08
13 HCO + O <=> CO2 + H 1.95679990e-11
29 CH2CO + O <=> CH2 + CO2 3.45366954e-17
30 CO + O2 <=> CO2 + O 2.70102741e-13
98 CO + OH <=> CO2 + H 6.46935827e-03
119 CO + HO2 <=> CO2 + OH 1.86807592e-10
131 CH + CO2 <=> CO + HCO 9.41365868e-14
151 CH2(S) + CO2 <=> CH2 + CO2 3.11161343e-12
152 CH2(S) + CO2 <=> CH2O + CO 2.85339294e-11
225 NCO + O2 <=> CO2 + NO 3.74127381e-19
228 NCO + NO <=> CO2 + N2 6.25672710e-14
261 HNCO + O <=> CO2 + NH 6.84524918e-13
267 HNCO + OH <=> CO2 + NH2 7.78871222e-10
279 CO2 + NH <=> CO + HNO -3.30333709e-09
281 NCO + NO2 <=> CO2 + N2O 2.14286657e-20
282 CO2 + N <=> CO + NO 6.42658345e-10
289 CH2 + O2 => CO2 + 2 H 1.51032305e-18
304 CH2CHO + O => CH2 + CO2 + H 1.00331721e-19

T viscosity thermal conductivity
------ ----------- --------------------
300.0 1.6701e-05 4.2143e-02
400.0 2.0896e-05 5.2797e-02
500.0 2.4704e-05 6.2827e-02
600.0 2.8230e-05 7.2625e-02
700.0 3.1536e-05 8.2311e-02
17 changes: 17 additions & 0 deletions test_problems/cxx_userguide/thermodemo_blessed.txt
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1500
202650
0.253468
3.48935e+07
198734
2.23688e+06
12740
H2 -2.29727e+08
H -8.58597e+09
O -8.6249e+09
O2 -3.57938e+08
OH -8.87922e+09
H2O -9.1761e+09
HO2 -8.98743e+09
H2O2 -9.15754e+09
AR -2.68918e+08
N2 -8.93078e+09

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