added prager table and J.Han table
This commit is contained in:
Yeongdo Park
parent
776aaddaf1
commit
8b886df5df
5 changed files with 1886 additions and 11 deletions
106
GRI30-Prager/Alltest2.py
Executable file
106
GRI30-Prager/Alltest2.py
Executable file
|
|
@ -0,0 +1,106 @@
|
|||
#!/usr/bin/python
|
||||
#
|
||||
|
||||
import os, sys
|
||||
|
||||
import shutil
|
||||
|
||||
import csv
|
||||
|
||||
import subprocess as sp
|
||||
|
||||
import argparse
|
||||
|
||||
parser = argparse.ArgumentParser()
|
||||
parser.add_argument("transport_file", help="directory where dummy OpenFOAM cases for test are created")
|
||||
args = parser.parse_args()
|
||||
|
||||
transport_file = args.transport_file
|
||||
|
||||
|
||||
charged_file = "./charged-Prager.txt"
|
||||
neutral_file = "./neutral-Prager.txt"
|
||||
alpha_file = "./alpha-Han.txt"
|
||||
|
||||
FNULL = open(os.devnull, 'w')
|
||||
|
||||
def paramEntry (name, param):
|
||||
return "{}.transport.{}".format(name, param)
|
||||
|
||||
with open(charged_file, 'r') as cfile:
|
||||
|
||||
entries = "rotationalRelaxation dipolePolarizability".split()
|
||||
for row in cfile:
|
||||
name, n, alpha, c6, zrot = row.split()
|
||||
# print "\t".join([name, n, alpha, c6, zrot ])
|
||||
|
||||
call_state = sp.call(("foamDictionary -entry ").split() + [name, transport_file] , stdout=FNULL, stderr=FNULL)
|
||||
|
||||
val = [zrot, alpha]
|
||||
|
||||
if call_state == 0:
|
||||
print "touching ", name, "..."
|
||||
for k, v in zip(entries, val):
|
||||
# print name, k, v
|
||||
sp.check_call(["foamDictionary", "-entry", paramEntry(name,k), "-set", v, transport_file], stdout=FNULL, stderr=FNULL)
|
||||
|
||||
with open(neutral_file, 'r') as cfile:
|
||||
|
||||
entries = "rotationalRelaxation wellDepth diameter dipoleMoment dipolePolarizability".split()
|
||||
|
||||
for row in cfile:
|
||||
name, ek, sigma, q, alpha, c6, zrot, alphaQ = row.split()
|
||||
# print "\t".join([name, ek, sigma, q, alpha, c6, zrot, alphaQ])
|
||||
|
||||
call_state = sp.call(("foamDictionary -entry ").split() + [name, transport_file] , stdout=FNULL, stderr=FNULL)
|
||||
|
||||
val = [zrot, ek, sigma, q, alpha]
|
||||
|
||||
if call_state == 0:
|
||||
print "touching ", name, "..."
|
||||
for k, v in zip(entries, val):
|
||||
# print name, k, v
|
||||
sp.check_call(["foamDictionary", "-entry", paramEntry(name,k), "-set", v, transport_file], stdout=FNULL, stderr=FNULL)
|
||||
else:
|
||||
print "passing nonexistent ", name, "..."
|
||||
|
||||
|
||||
with open(alpha_file, 'r') as cfile:
|
||||
|
||||
for row in cfile:
|
||||
name, a, c, h, o, n, i, hap, ha = row.split()
|
||||
# print "\t".join((name, a, c, h, o, n, i, hap, ha))
|
||||
|
||||
call_state = sp.call(("foamDictionary -entry ").split() + [name, transport_file] , stdout=FNULL, stderr=FNULL)
|
||||
|
||||
if call_state == 0:
|
||||
print "touching ", name, "..."
|
||||
|
||||
sp.check_call(["foamDictionary", "-entry", paramEntry(name,"dipolePolarizability"), "-set", a, transport_file], stdout=FNULL, stderr=FNULL)
|
||||
else:
|
||||
print "passing nonexistent ", name, "..."
|
||||
|
||||
|
||||
'''
|
||||
record = { k.split()[0]:v for k, v in zip(header, row)}
|
||||
|
||||
case = os.path.join(cases_dir, record['z'])
|
||||
case_ic = os.path.join(case, "constant/initialConditions")
|
||||
|
||||
shutil.copytree("onedim", case)
|
||||
# sp.check_call(("echo foamDictionary -entry fractions -set '{}' cases2/"+record['z']+"/constant/initialConditions").split())
|
||||
|
||||
sp.check_call(("foamDictionary -entry Tl -set ").split() + [record["T"] , case_ic], stdout=FNULL)
|
||||
|
||||
for s in species:
|
||||
sp.check_call(("foamDictionary -entry fractions." + s + " -set ").split() + [record[s] , case_ic], stdout=FNULL)
|
||||
|
||||
error = sp.call(("./canteraTest -relTol 0.06 -case " + case).split())
|
||||
|
||||
error_cases.append(error)
|
||||
|
||||
print "Errorneous cases"
|
||||
print error_cases
|
||||
|
||||
sys.exit(sum(error_cases))
|
||||
'''
|
||||
|
|
@ -7,7 +7,6 @@ H2O 1.053 0 2 1 0 12.62 981.806 -241.826
|
|||
O2 1.131 0 0 2 0 12.07 1171.828 0.
|
||||
HO2 1.489 0 1 2 0 11.35 1113.774 12.296
|
||||
H2O2 1.773 0 2 2 0 10.58 895.122 -135.88
|
||||
|
||||
N 1.081 0 0 0 1 14.53 1872.924 470.818
|
||||
N2 1.760 0 0 0 2 15.58 1509.509 0.
|
||||
NO 1.285 0 0 1 1 9.26 990.807 91.137
|
||||
|
|
@ -31,7 +30,6 @@ CO2 2.650 1 0 2 0 13.78 943.137 -393.51
|
|||
OCHO 2.787 1 1 2 0 8.20 604.166 -181.32
|
||||
HOCHO 2.859 1 2 2 0 11.33 0. 0.
|
||||
CH2O2 2.800 1 2 2 0 0.00 0. 0.
|
||||
|
||||
HO2CHO 3.324 1 2 3 0 0.00 0. 0.
|
||||
HOCH2O 3.511 1 3 2 0 0.00 0. 0.
|
||||
CH3O2 3.334 1 3 2 0 0.00 0. 0.
|
||||
|
|
@ -55,7 +53,6 @@ CH3CO 3.970 2 3 1 0 7.00 665.789 -10.3
|
|||
CH2CO 3.631 2 2 1 0 9.62 885.29 -48.579
|
||||
HCCOH 3.596 2 2 1 0 0.00 1067. 93.3
|
||||
CH3CHO 4.130 2 4 1 0 10.23 828.315 -166.19
|
||||
|
||||
C2H3OH 4.218 2 4 1 0 9.33 0. 0.
|
||||
C2H4O 3.873 2 4 1 0 10.56 828.315 -124.683
|
||||
CH3CH2O 4.480 2 5 1 0 9.11 981.63 -11.47
|
||||
|
|
@ -79,7 +76,6 @@ C3O2 5.845 3 0 2 0 10.61 935.95 -95.59
|
|||
C3H3 4.943 3 3 0 0 8.67 1201.645 348.427
|
||||
C3H4P 4.829 3 4 0 0 10.36 0. 0.
|
||||
C3H4A 5.368 3 4 0 0 9.69 0. 0.
|
||||
|
||||
CC3H4 4.729 3 4 0 0 8.16 0. 0.
|
||||
C3H5?A 5.499 3 5 0 0 8.18 0. 0.
|
||||
C3H5?S 5.323 3 5 0 0 0.00 0. 0.
|
||||
|
|
@ -103,7 +99,6 @@ AC3H5OOH 6.304 3 6 2 0 0.00 0. 0.
|
|||
NC3H7O2H 6.915 3 8 2 0 0.00 0. 0.
|
||||
IC3H7O2H 6.854 3 8 2 0 0.00 0. 0.
|
||||
C3H2O2 5.638 3 2 2 0 0.00 0. 0.
|
||||
|
||||
C3H4O2 5.647 3 4 2 0 9.70 0. 0.
|
||||
HOCHCCHOH 6.950 3 4 2 0 0.00 0. 0.
|
||||
CH3COOCH3 6.347 3 6 2 0 10.25 0. 0.
|
||||
|
|
@ -127,7 +122,6 @@ C4H71?4 7.617 4 7 0 0 0.00 0. 0.
|
|||
C4H72?2 7.617 4 7 0 0 0.00 0. 0.
|
||||
C4H8?1 7.351 4 8 0 0 9.55 0. 0.
|
||||
C4H8?2 7.367 4 8 0 0 9.10 0. 0.
|
||||
|
||||
IC4H8 7.347 4 8 0 0 9.22 0. 0.
|
||||
IC4H9 7.485 4 9 0 0 7.25 0. 0.
|
||||
TC4H9 7.369 4 9 0 0 7.93 0. 0.
|
||||
|
|
@ -151,7 +145,6 @@ C5H5 7.635 5 5 0 0 0.00 0. 0.
|
|||
C5H6 8.607 5 6 0 0 9.25 0. 0.
|
||||
C5H7 9.458 5 7 0 0 7.25 0. 0.
|
||||
C5H8 9.288 5 8 0 0 8.86 0. 0.
|
||||
|
||||
C5H6O 8.733 5 6 1 0 8.38 0. 0.
|
||||
C5H4O2 9.172 5 4 2 0 9.22 0. 0.
|
||||
C6H2 9.561 6 2 0 0 9.50 0. 0.
|
||||
|
|
@ -175,7 +168,6 @@ N2H4 2.793 0 4 0 2 8.10 879.85 95.18
|
|||
ONNO 3.922 0 0 2 2 0.00 0. 0.
|
||||
N2O3 4.627 0 0 3 2 0.00 0. 0.
|
||||
ONONO 4.412 0 0 3 2 0.00 0. 0.
|
||||
|
||||
N2O4 5.316 0 0 4 2 10.80 0. 0.
|
||||
N3 2.778 0 0 0 3 11.06 1523.1 449.924
|
||||
HN3 3.164 0 1 0 3 10.72 1334.177 291.826
|
||||
|
|
@ -199,7 +191,6 @@ CH3NO3 5.043 1 3 3 1 11.53 0. 0.
|
|||
NCN 3.170 1 0 0 2 0.00 0. 0.
|
||||
CN2 2.801 1 0 0 2 0.00 0. 0.
|
||||
HNCNH 3.721 1 2 0 2 0.00 0. 0.
|
||||
|
||||
CH2NN 3.966 1 2 0 2 10.30 0. 0.
|
||||
NH2CN 3.390 1 2 0 2 10.40 0. 0.
|
||||
NH2CH2NH2 4.638 1 6 0 2 0.00 0. 0.
|
||||
|
|
@ -223,7 +214,6 @@ C2H5NO3 6.930 2 5 3 1 11.22 0. 0.
|
|||
C2H3NO3 5.725 2 3 3 1 10.51 0. 0.
|
||||
C2N2 4.393 2 0 0 2 13.37 1606.684 309.28
|
||||
C2H8N2 6.386 2 8 0 2 8.60 0. 0.
|
||||
|
||||
CH3NHNHCH3 6.450 2 8 0 2 0.00 0. 0.
|
||||
C2H6N2O 6.382 2 6 1 2 9.66 0. 0.
|
||||
C2H4N2O2 6.363 2 4 2 2 9.41 0. 0.
|
||||
|
|
@ -247,7 +237,6 @@ C4H4N 6.801 4 4 0 1 0.00 0. 0.
|
|||
C4H5N 7.141 4 5 0 1 8.21 1083.0 306.085
|
||||
CH3CH(CH3)CN 7.508 4 7 0 1 11.30 0. 0.
|
||||
CH3CH2CH2CN 7.566 4 7 0 1 11.20 0. 0.
|
||||
|
||||
C4H5NO 7.776 4 5 1 1 9.61 0. 0.
|
||||
C4N2 8.720 4 0 0 2 11.81 0. 0.
|
||||
C4H2N2 8.409 4 2 0 2 11.16 0. 0.
|
||||
|
|
|
|||
10
GRI30-Prager/charged-Prager.txt
Normal file
10
GRI30-Prager/charged-Prager.txt
Normal file
|
|
@ -0,0 +1,10 @@
|
|||
HCO+ 12.000 1.341 0.416 0.000
|
||||
H3O+ 12.000 0.964 0.967 10.000
|
||||
O2- 12.000 1.581 0.059 3.800
|
||||
C2H3O+ 12.000 3.036 4.625 2.000
|
||||
CH5O+ 12.000 2.126 4.308 2.000
|
||||
OH- 12.000 6.400 3.904 0.000
|
||||
CO3- 12.000 4.900 3.364 0.000
|
||||
CHO2- 12.000 5.100 4.739 0.000
|
||||
CHO3- 12.000 5.100 4.994 0.000
|
||||
O- 12.000 3.200 0.779 0.000
|
||||
40
GRI30-Prager/neutral-Prager.txt
Normal file
40
GRI30-Prager/neutral-Prager.txt
Normal file
|
|
@ -0,0 +1,40 @@
|
|||
N2 98.400 3.652 0.000 1.740 2.995 4.500 3.602
|
||||
O2 121.100 3.407 0.000 1.581 2.555 6.000 3.136
|
||||
O 80.000 2.750 0.000 0.802 0.733 0.000 0.798
|
||||
CH* 80.000 2.750 1.500 2.000 2.217 0.000 4.433
|
||||
H 145.000 2.050 0.000 0.667 0.315 0.000 0.630
|
||||
HCCO 436.000 3.970 0.000 3.677 6.007 2.000 6.641
|
||||
HO2 107.400 3.458 2.200 1.500 1.330 3.800 2.660
|
||||
H2 38.000 2.920 0.000 0.790 0.501 280.000 1.003
|
||||
H2O 572.400 2.605 1.844 1.500 1.479 2.100 2.958
|
||||
H2O2 107.400 3.458 2.200 1.800 1.785 3.800 3.571
|
||||
C 80.000 2.750 0.000 1.760 1.817 0.000 3.633
|
||||
CH 80.000 2.750 1.500 2.000 2.217 0.000 4.433
|
||||
HCO 498.000 3.590 2.000 2.500 2.643 0.000 5.287
|
||||
CH2 141.400 3.746 0.600 2.000 2.166 13.000 4.332
|
||||
CH2 141.400 3.746 0.600 2.000 2.166 13.000 4.332
|
||||
CH2O 498.000 3.590 2.330 2.770 4.348 2.000 8.696
|
||||
CH2OH 417.000 3.690 1.500 3.000 3.545 2.000 7.090
|
||||
CH2CHO 436.000 3.970 0.000 4.049 6.852 2.000 7.622
|
||||
CH2CH2OH 417.000 3.690 1.700 4.855 8.776 2.000 9.878
|
||||
CH2CO 436.000 3.970 1.420 4.400 9.697 2.000 19.395
|
||||
CH3 141.400 3.746 0.000 2.200 2.481 13.000 4.961
|
||||
CH3O 417.000 3.690 2.000 2.900 4.696 2.000 9.391
|
||||
CH3OH 417.000 3.690 1.700 3.081 1.740 2.000 10.719
|
||||
CH3O2 244.000 3.763 0.000 2.650 3.842 2.100 4.158
|
||||
CH3O2H 417.000 3.690 1.700 3.081 4.719 2.000 5.157
|
||||
CH3CHO 436.000 3.970 2.690 4.278 9.751 2.000 19.501
|
||||
CH3CHOH 417.000 3.690 1.700 4.976 9.076 2.000 10.232
|
||||
CH3CO 436.000 3.970 2.800 4.000 5.834 2.000 11.667
|
||||
CH4 141.400 3.746 0.000 2.448 3.936 13.000 7.872
|
||||
CO 98.100 3.650 0.112 1.953 2.784 1.800 5.568
|
||||
CO2 244.000 3.763 0.000 2.507 4.510 2.100 9.020
|
||||
C2H 209.000 4.100 0.700 3.000 5.442 2.500 10.885
|
||||
C2H2 209.000 4.100 0.000 3.487 7.220 2.500 14.439
|
||||
C2H3 209.000 4.100 0.700 3.500 5.264 2.500 10.528
|
||||
C2H4 243.000 4.050 0.000 4.188 9.605 2.000 19.209
|
||||
C2H5 246.000 4.320 0.300 4.000 6.764 2.000 13.529
|
||||
C2H5O 417.000 3.690 2.200 4.000 7.592 2.000 15.184
|
||||
C2H5OH 417.000 3.690 1.690 5.110 14.253 2.000 28.506
|
||||
C2H6 246.000 4.320 0.000 4.226 10.716 2.000 24.216
|
||||
OH 80.000 2.750 1.660 1.000 0.678 0.000 1.356
|
||||
1730
GRI30-Prager/transport.foam
Normal file
1730
GRI30-Prager/transport.foam
Normal file
File diff suppressed because it is too large
Load diff
Loading…
Add table
Reference in a new issue