Merge branch 'master' of bitbucket.org:cmelab/morphct

Author: evanmiller326

analysis/addHydrogenToUA/addHydrogens.py

@@ -135,14 +135,19 @@ def addHydrogensToMorph(morphologyDict, hydrogenPositions):
     # ---==== PERYLENE/PERYLOTHIOPHENE ====---
     #print("Using data for Perylene/Perylothiophene")
     #hydrogensToAdd = {'C':[[2, 1]]}
+    #sigmaVal = 3.8
+    # ---==== BDT-TPD ====---
+    print("Using data for BDT-TPD")
+    hydrogensToAdd = {'CS':[[2, 1]],
+                      'C!':[[2, 1]],
+                      'CT':[[2, 2],[1, 3],[3, 1]],
+                      'CP':[[2, 1]]}
+    sigmaVal = 3.55
+    ## ---==== P3HT ====---
+    #print("Using data for P3HT")
+    #hydrogensToAdd = {'CA':[[2, 1]],
+    #                  'CT':[[2, 2],[1, 3]]}
     #sigmaVal = 3.905
-    ## ---==== BDT-TPD ====---
-    #print("Using data for BDT-TPD")
-    #hydrogensToAdd = {'CS':[[2, 1]],
-    #                  'C!':[[2, 1]],
-    #                  'CT':[[2, 2],[1, 3], [3, 1]],
-    #                  'CP':[[2, 1]]}
-    #sigmaVal = 3.55
 
     print("THIS FUNCTION IS SET UP TO USE A DICTIONARY TO DEFINE HOW MANY HYDROGENS TO ADD TO BONDS OF A SPECIFIC TYPE WITH A CERTAIN NUMBER OF BONDS")
     print(hydrogensToAdd)