From 2d5a3d934c202a852faf3afd33116d3f36ed0aae Mon Sep 17 00:00:00 2001
From: Yeongdo Park <ignis@postech.ac.kr>
Date: Sun, 3 Mar 2019 13:35:19 -0500
Subject: [PATCH] inserted gri 3.0 tranlib parameters

---
 GRI30-Prager/insertTranlib.py | 42 ++++++++++++++++++++++
 GRI30-Prager/transport.foam   | 66 +++++++++++++++++++++++++++++++++++
 2 files changed, 108 insertions(+)
 create mode 100755 GRI30-Prager/insertTranlib.py

diff --git a/GRI30-Prager/insertTranlib.py b/GRI30-Prager/insertTranlib.py
new file mode 100755
index 0000000..d4030b0
--- /dev/null
+++ b/GRI30-Prager/insertTranlib.py
@@ -0,0 +1,42 @@
+#!/usr/bin/python
+#
+import os
+import sys
+import argparse
+
+import subprocess as sp
+
+
+parser = argparse.ArgumentParser(description='Optional app description')
+
+# Switch
+parser.add_argument('--overwrite', action='store_true',
+                            help='write to transport file')
+
+parser.add_argument('tranlib', 
+                            help='CHEMKIN transport data file')
+
+parser.add_argument('foamTransport', 
+                            help='OpenFOAM transport data file')
+
+args = parser.parse_args()
+
+print args.overwrite
+
+foamTranFile = args.foamTransport
+
+tranlibFileName = args.tranlib
+
+FNULL = open(os.devnull, 'w')
+
+with open(tranlibFileName) as tranlibFile:
+    for line in tranlibFile:
+        name = line[:19].strip(" ")
+        params = "( {} );".format(line[19:70])
+
+        call_state = sp.call(["foamDictionary", "-entry", name, foamTranFile] , stdout=FNULL, stderr=FNULL)
+
+        if call_state == 0:
+            print "touching ", name, "..."
+            sp.check_call(["foamDictionary", "-entry", name+".transport.tranlib", "-set", params, foamTranFile], stdout=FNULL, stderr=FNULL)
+
diff --git a/GRI30-Prager/transport.foam b/GRI30-Prager/transport.foam
index bb62dc7..e789bc2 100644
--- a/GRI30-Prager/transport.foam
+++ b/GRI30-Prager/transport.foam
@@ -30,6 +30,7 @@ H2
         diameter        2.92;
         dipoleMoment    0;
         dipolePolarizability 0.455;
+        tranlib         ( 1 38 2.92 0 0.79 280 );
     }
 }
 
@@ -58,6 +59,7 @@ H
         diameter        2.05;
         dipoleMoment    0;
         dipolePolarizability 0.281;
+        tranlib         ( 0 145 2.05 0 0 0 );
     }
 }
 
@@ -86,6 +88,7 @@ O
         diameter        2.75;
         dipoleMoment    0;
         dipolePolarizability 0.678;
+        tranlib         ( 0 80 2.75 0 0 0 );
     }
 }
 
@@ -114,6 +117,7 @@ O2
         diameter        3.407;
         dipoleMoment    0;
         dipolePolarizability 1.131;
+        tranlib         ( 1 107.4 3.458 0 1.6 3.8 );
     }
 }
 
@@ -142,6 +146,7 @@ OH
         diameter        2.75;
         dipoleMoment    1.66;
         dipolePolarizability 0.743;
+        tranlib         ( 1 80 2.75 0 0 0 );
     }
 }
 
@@ -170,6 +175,7 @@ H2O
         diameter        2.605;
         dipoleMoment    1.844;
         dipolePolarizability 1.053;
+        tranlib         ( 2 572.4 2.605 1.844 0 4 );
     }
 }
 
@@ -198,6 +204,7 @@ HO2
         diameter        3.458;
         dipoleMoment    2.2;
         dipolePolarizability 1.489;
+        tranlib         ( 2 107.4 3.458 0 0 1 );
     }
 }
 
@@ -226,6 +233,7 @@ H2O2
         diameter        3.458;
         dipoleMoment    2.2;
         dipolePolarizability 1.773;
+        tranlib         ( 2 107.4 3.458 0 0 3.8 );
     }
 }
 
@@ -254,6 +262,7 @@ C
         diameter        2.75;
         dipoleMoment    0;
         dipolePolarizability 1.286;
+        tranlib         ( 0 71.4 3.298 0 0 0 );
     }
 }
 
@@ -282,6 +291,7 @@ CH
         diameter        2.75;
         dipoleMoment    1.5;
         dipolePolarizability 1.745;
+        tranlib         ( 1 80 2.75 0 0 0 );
     }
 }
 
@@ -310,6 +320,7 @@ CH2
         diameter        3.746;
         dipoleMoment    0.6;
         dipolePolarizability 1.654;
+        tranlib         ( 1 144 3.8 0 0 0 );
     }
 }
 
@@ -334,6 +345,7 @@ CH2(S)
         As              9.49616e-07;
         Ts              177.057;
         dipolePolarizability 2.009;
+        tranlib         ( 1 144 3.8 0 0 0 );
     }
 }
 
@@ -362,6 +374,7 @@ CH3
         diameter        3.746;
         dipoleMoment    0;
         dipolePolarizability 1.897;
+        tranlib         ( 1 144 3.8 0 0 0 );
     }
 }
 
@@ -390,6 +403,7 @@ CH4
         diameter        3.746;
         dipoleMoment    0;
         dipolePolarizability 2.6;
+        tranlib         ( 2 141.4 3.746 0 2.6 13 );
     }
 }
 
@@ -418,6 +432,7 @@ CO
         diameter        3.65;
         dipoleMoment    0.112;
         dipolePolarizability 1.95;
+        tranlib         ( 1 98.1 3.65 0 1.95 1.8 );
     }
 }
 
@@ -446,6 +461,7 @@ CO2
         diameter        3.763;
         dipoleMoment    0;
         dipolePolarizability 2.65;
+        tranlib         ( 1 244 3.763 0 2.65 2.1 );
     }
 }
 
@@ -474,6 +490,7 @@ HCO
         diameter        3.59;
         dipoleMoment    2;
         dipolePolarizability 2.138;
+        tranlib         ( 2 498 3.59 0 0 0 );
     }
 }
 
@@ -502,6 +519,7 @@ CH2O
         diameter        3.59;
         dipoleMoment    2.33;
         dipolePolarizability 2.292;
+        tranlib         ( 2 498 3.59 0 0 2 );
     }
 }
 
@@ -530,6 +548,7 @@ CH2OH
         diameter        3.69;
         dipoleMoment    1.5;
         dipolePolarizability 2.551;
+        tranlib         ( 2 417 3.69 1.7 0 2 );
     }
 }
 
@@ -558,6 +577,7 @@ CH3O
         diameter        3.69;
         dipoleMoment    2;
         dipolePolarizability 2.669;
+        tranlib         ( 2 417 3.69 1.7 0 2 );
     }
 }
 
@@ -586,6 +606,7 @@ CH3OH
         diameter        3.69;
         dipoleMoment    1.7;
         dipolePolarizability 2.786;
+        tranlib         ( 2 481.8 3.626 0 0 1 );
     }
 }
 
@@ -614,6 +635,7 @@ C2H
         diameter        4.1;
         dipoleMoment    0.7;
         dipolePolarizability 2.974;
+        tranlib         ( 1 209 4.1 0 0 2.5 );
     }
 }
 
@@ -642,6 +664,7 @@ C2H2
         diameter        4.1;
         dipoleMoment    0;
         dipolePolarizability 2.867;
+        tranlib         ( 1 209 4.1 0 0 2.5 );
     }
 }
 
@@ -670,6 +693,7 @@ C2H3
         diameter        4.1;
         dipoleMoment    0.7;
         dipolePolarizability 3.395;
+        tranlib         ( 2 209 4.1 0 0 1 );
     }
 }
 
@@ -698,6 +722,7 @@ C2H4
         diameter        4.05;
         dipoleMoment    0;
         dipolePolarizability 3.584;
+        tranlib         ( 2 280.8 3.971 0 0 1.5 );
     }
 }
 
@@ -726,6 +751,7 @@ C2H5
         diameter        4.32;
         dipoleMoment    0.3;
         dipolePolarizability 3.746;
+        tranlib         ( 2 252.3 4.302 0 0 1.5 );
     }
 }
 
@@ -754,6 +780,7 @@ C2H6
         diameter        4.32;
         dipoleMoment    0;
         dipolePolarizability 4.036;
+        tranlib         ( 2 252.3 4.302 0 0 1.5 );
     }
 }
 
@@ -782,6 +809,7 @@ HCCO
         diameter        3.97;
         dipoleMoment    0;
         dipolePolarizability 3.631;
+        tranlib         ( 2 150 2.5 0 0 1 );
     }
 }
 
@@ -810,6 +838,7 @@ CH2CO
         diameter        3.97;
         dipoleMoment    1.42;
         dipolePolarizability 3.631;
+        tranlib         ( 2 436 3.97 0 0 2 );
     }
 }
 
@@ -834,6 +863,7 @@ HCCOH
         As              1.42053e-06;
         Ts              453.172;
         dipolePolarizability 3.596;
+        tranlib         ( 2 436 3.97 0 0 2 );
     }
 }
 
@@ -858,6 +888,7 @@ N
         As              1.34918e-06;
         Ts              122.91;
         dipolePolarizability 1.081;
+        tranlib         ( 0 71.4 3.298 0 0 0 );
     }
 }
 
@@ -881,6 +912,7 @@ NH
     {
         As              2.1351e-06;
         Ts              127.828;
+        tranlib         ( 1 80 2.65 0 0 4 );
     }
 }
 
@@ -905,6 +937,7 @@ NH2
         As              2.2056e-06;
         Ts              127.828;
         dipolePolarizability 1.401;
+        tranlib         ( 2 80 2.65 0 2.26 4 );
     }
 }
 
@@ -929,6 +962,7 @@ NH3
         As              1.60775e-06;
         Ts              502.141;
         dipolePolarizability 1.634;
+        tranlib         ( 2 481 2.92 1.47 0 10 );
     }
 }
 
@@ -953,6 +987,7 @@ NNH
         As              1.46438e-06;
         Ts              122.91;
         dipolePolarizability 2.026;
+        tranlib         ( 2 71.4 3.798 0 0 1 );
     }
 }
 
@@ -977,6 +1012,7 @@ NO
         As              1.58238e-06;
         Ts              139.283;
         dipolePolarizability 1.285;
+        tranlib         ( 1 97.53 3.621 0 1.76 4 );
     }
 }
 
@@ -1001,6 +1037,7 @@ NO2
         As              1.98953e-06;
         Ts              231.294;
         dipolePolarizability 2.21;
+        tranlib         ( 2 200 3.5 0 0 1 );
     }
 }
 
@@ -1025,6 +1062,7 @@ N2O
         As              1.61741e-06;
         Ts              264.864;
         dipolePolarizability 2.378;
+        tranlib         ( 1 232.4 3.828 0 0 1 );
     }
 }
 
@@ -1049,6 +1087,7 @@ HNO
         As              1.70043e-06;
         Ts              153.722;
         dipolePolarizability 1.753;
+        tranlib         ( 2 116.7 3.492 0 0 1 );
     }
 }
 
@@ -1073,6 +1112,7 @@ CN
         As              1.33729e-06;
         Ts              124.865;
         dipolePolarizability 2.803;
+        tranlib         ( 1 75 3.856 0 0 1 );
     }
 }
 
@@ -1097,6 +1137,7 @@ HCN
         As              1.3049e-06;
         Ts              526.585;
         dipolePolarizability 2.126;
+        tranlib         ( 1 569 3.63 0 0 1 );
     }
 }
 
@@ -1121,6 +1162,7 @@ H2CN
         As              1.32901e-06;
         Ts              526.585;
         dipolePolarizability 2.595;
+        tranlib         ( 1 569 3.63 0 0 1 );
     }
 }
 
@@ -1144,6 +1186,7 @@ HCNN
     {
         As              3.74158e-06;
         Ts              182.436;
+        tranlib         ( 2 150 2.5 0 0 1 );
     }
 }
 
@@ -1168,6 +1211,7 @@ HCNO
         As              1.59916e-06;
         Ts              264.864;
         dipolePolarizability 3.226;
+        tranlib         ( 2 232.4 3.828 0 0 1 );
     }
 }
 
@@ -1192,6 +1236,7 @@ HOCN
         As              1.59916e-06;
         Ts              264.864;
         dipolePolarizability 2.826;
+        tranlib         ( 2 232.4 3.828 0 0 1 );
     }
 }
 
@@ -1216,6 +1261,7 @@ HNCO
         As              1.59916e-06;
         Ts              264.864;
         dipolePolarizability 2.863;
+        tranlib         ( 2 232.4 3.828 0 0 1 );
     }
 }
 
@@ -1240,6 +1286,7 @@ NCO
         As              1.58032e-06;
         Ts              264.864;
         dipolePolarizability 2.679;
+        tranlib         ( 1 232.4 3.828 0 0 1 );
     }
 }
 
@@ -1268,6 +1315,7 @@ N2
         diameter        3.652;
         dipoleMoment    0;
         dipolePolarizability 1.76;
+        tranlib         ( 1 97.53 3.621 0 1.76 4 );
     }
 }
 
@@ -1291,6 +1339,7 @@ AR
     {
         As              2.09517e-06;
         Ts              170.441;
+        tranlib         ( 0 136.5 3.33 0 0 0 );
     }
 }
 
@@ -1314,6 +1363,7 @@ C3H7
     {
         As              9.40481e-07;
         Ts              300.719;
+        tranlib         ( 2 266.8 4.982 0 0 1 );
     }
 }
 
@@ -1338,6 +1388,7 @@ C3H8
         As              9.51417e-07;
         Ts              300.719;
         dipolePolarizability 5.819;
+        tranlib         ( 2 266.8 4.982 0 0 1 );
     }
 }
 
@@ -1366,6 +1417,7 @@ CH2CHO
         diameter        3.97;
         dipoleMoment    0;
         dipolePolarizability 3.987;
+        tranlib         ( 2 436 3.97 0 0 2 );
     }
 }
 
@@ -1394,6 +1446,7 @@ CH3CHO
         diameter        3.97;
         dipoleMoment    2.69;
         dipolePolarizability 4.13;
+        tranlib         ( 2 436 3.97 0 0 2 );
     }
 }
 
@@ -1419,6 +1472,7 @@ HCO+
         Ts              492.739;
         rotationalRelaxation 0;
         dipolePolarizability 1.356;
+        tranlib         ( 1 498 3.59 0 0 0 );
     }
 }
 
@@ -1444,6 +1498,7 @@ H3O+
         Ts              745.739;
         rotationalRelaxation 10;
         dipolePolarizability 0.897;
+        tranlib         ( 2 572.4 2.605 1.844 0 4 );
     }
 }
 
@@ -1467,6 +1522,7 @@ E-
     {
         As              6.14325e-09;
         Ts              492.739;
+        tranlib         ( 0 498 3.59 0 0 0 );
     }
 }
 
@@ -1492,6 +1548,7 @@ C2H3O+
         Ts              256.799;
         rotationalRelaxation 2;
         dipolePolarizability 3.141;
+        tranlib         ( 2 224.7 4.162 0 0 1 );
     }
 }
 
@@ -1517,6 +1574,7 @@ CH5O+
         Ts              444.65;
         rotationalRelaxation 2;
         dipolePolarizability 2.462;
+        tranlib         ( 2 417 3.69 1.7 0 2 );
     }
 }
 
@@ -1542,6 +1600,7 @@ O2-
         Ts              146.524;
         rotationalRelaxation 3.8;
         dipolePolarizability 1.424;
+        tranlib         ( 1 107.4 3.458 0 1.6 3.8 );
     }
 }
 
@@ -1567,6 +1626,7 @@ OH-
         Ts              127.828;
         rotationalRelaxation 0;
         dipolePolarizability 1.258;
+        tranlib         ( 1 80 2.75 0 0 0 );
     }
 }
 
@@ -1592,6 +1652,7 @@ CO3-
         Ts              453.172;
         rotationalRelaxation 0;
         dipolePolarizability 2.677;
+        tranlib         ( 2 436 3.97 0 0 2 );
     }
 }
 
@@ -1617,6 +1678,7 @@ CHO2-
         Ts              276.956;
         rotationalRelaxation 0;
         dipolePolarizability 3.345;
+        tranlib         ( 2 244 3.763 0 2.65 2.1 );
     }
 }
 
@@ -1642,6 +1704,7 @@ O-
         Ts              127.828;
         rotationalRelaxation 0;
         dipolePolarizability 1.424;
+        tranlib         ( 0 80 2.75 0 0 0 );
     }
 }
 
@@ -1670,6 +1733,7 @@ CH3CO
         diameter        3.97;
         dipoleMoment    2.8;
         dipolePolarizability 3.97;
+        tranlib         ( 2 436 3.97 0 0 2 );
     }
 }
 
@@ -1695,6 +1759,7 @@ CHO3-
         Ts              453.172;
         rotationalRelaxation 0;
         dipolePolarizability 3.712;
+        tranlib         ( 2 436 3.97 0 0 2 );
     }
 }
 
@@ -1723,6 +1788,7 @@ C2H5OH
         diameter        3.69;
         dipoleMoment    1.69;
         dipolePolarizability 4.591;
+        tranlib         ( 2 417 3.69 1.69 5.11 2 );
     }
 }