Make groups more broad for intra_substitutionCS families

ReactionMechanismGenerator · May 20, 2015 · 9daaba7 · 9daaba7
1 parent 06e1913
commit 9daaba7
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Showing 5 changed files with 38 additions and 24 deletions.
diff --git a/databases/RMG_database/kinetics_groups/intra_substitutionCS_cyclization/dictionary.txt b/databases/RMG_database/kinetics_groups/intra_substitutionCS_cyclization/dictionary.txt
@@ -885,6 +885,18 @@ SsJ-3-Cd
 
 // always S bond with Ss implied in group
 
+C
+1 *1 C 0
+
+Cds
+1 *1 Cd 0
+
+Ct
+1 *1 Ct 0
+
+
+Cs
+1 *1 Cs 0
 
 C-RRR
 1 *1 Cs 0 {2,S} {3,S} {4,S}

diff --git a/databases/RMG_database/kinetics_groups/intra_substitutionCS_cyclization/rateLibrary.txt b/databases/RMG_database/kinetics_groups/intra_substitutionCS_cyclization/rateLibrary.txt
@@ -3,4 +3,4 @@ Arrhenius_EP
 
 // CBS-QB3 calculations
 
-1 XSYJ	YJ C-RRR S-R 300-1500	1.0E+12	0	0	50.0	0	0	0	0	0	Aaron Vandeputte CBS-QB3 HO
+1 XSYJ	YJ C S-R 300-1500	1.0E+12	0	0	50.0	0	0	0	0	0	Aaron Vandeputte CBS-QB3 HO
diff --git a/databases/RMG_database/kinetics_groups/intra_substitutionCS_cyclization/tree.txt b/databases/RMG_database/kinetics_groups/intra_substitutionCS_cyclization/tree.txt
@@ -162,21 +162,25 @@ L1: YJ
 
 
 
-L1: C-RRR
-	L2: C-RRC
-		L3: C-(NonDe)C
-			L4: C-HHC
-			L4: C-CsHC
-			L4: C-CsCsC
-		L3: C-(OneDe)C
-		L3: C-(TwoDe)C
-	L2: C-RRS
-		L3: C-(NonDe)S
-			L4: C-HHS
-			L4: C-CsHS
-			L4: C-CsCsS
-		L3: C-(OneDe)S
-		L3: C-(TwoDe)S
+L1: C
+    L2: Cs
+        L3: C-RRR
+	        L3: C-RRC
+		        L4: C-(NonDe)C
+			        L5: C-HHC
+			        L5: C-CsHC
+			        L5: C-CsCsC
+		        L4: C-(OneDe)C
+		        L4: C-(TwoDe)C
+	        L3: C-RRS
+		        L4: C-(NonDe)S
+			        L5: C-HHS
+			        L5: C-CsHS
+			        L5: C-CsCsS
+		        L4: C-(OneDe)S
+		        L4: C-(TwoDe)S
+    L2: Cds
+    L2: Ct
 
 
 L1: S-R

diff --git a/databases/RMG_database/kinetics_groups/intra_substitutionCS_isomerization/dictionary.txt b/databases/RMG_database/kinetics_groups/intra_substitutionCS_isomerization/dictionary.txt
@@ -560,7 +560,7 @@ SJ-3
 //
 
 C
-Union {C-RRR, Cds-R, Ct}
+1 *1 C 0
 
 C-RRR
 1 *1 C 0 {2,S} {3,S} {4,S}
@@ -700,10 +700,8 @@ C-CtSsSs
 3 Ss 0 {1,S}
 4 Ss 0 {1,S}
 
-Cds-R
-1 *1 Cd 0 {2,S} {3,D}
-2 R 0 {1,S}
-3 R 0 {1,D}
+Cds
+1 *1 Cd 0 
 
 Ct
-1 *1 Ct 0
+1 *1 Ct 0
diff --git a/databases/RMG_database/kinetics_groups/intra_substitutionCS_isomerization/tree.txt b/databases/RMG_database/kinetics_groups/intra_substitutionCS_isomerization/tree.txt
@@ -129,5 +129,5 @@ L1: C
 			L4: C-CtSsH
 			L4: C-CtSsCs
 			L4: C-CtSsSs	
-	L2: Cds-R
-	L2: Ct	
+	L2: Cds
+	L2: Ct