examples: remove band width reduction (related to #15)

dipc-cc · Oct 23, 2018 · 9b0117d · 9b0117d
1 parent 15218f2
commit 9b0117d
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Showing 3 changed files with 17 additions and 38 deletions.
diff --git a/examples/get_all_kekule.py b/examples/get_all_kekule.py
@@ -25,14 +25,6 @@
     #sp2gvi.viewV(V, sizex=5, sizey=5)
     sp2gvi.printAdj(G)
 
-# apply band width reduction
-sp2ggr.reduceBandWidth(G, V)
-
-# vertices and adjacency matrix visualization
-if nV < 10:
-    #sp2gvi.viewV(V, sizex=5, sizey=5)
-    sp2gvi.printAdj(G)
-
 # calculate all possible Kekule structures (in Kek)
 Kek = sp2ggr.allKekules(G, 0)
 
@@ -42,9 +34,11 @@
 #for i in range(len(Kek)):
 #    sp2gvi.viewKekule(V, G, Kek[i], sizex=5, sizey=5)
 
-# visualization of the averaged bond order
-sp2gvi.viewBondOrderAverage(V, G, Kek, sizex=7, sizey=5, figname='bo.pdf', annotate=True)
-
+# visualization of the Pauling bond order
+sp2gvi.viewBondOrderAverage(V, G, Kek, sizex=7, sizey=5,
+                            figname='Pbo.pdf', annotate=True)
 
+# visualization of the Huckel bond order
 BO = sp2gtb.tbBondOrder(G)
-sp2gvi.viewTBBondOrder(V, BO, sizex=7, sizey=5, figname='bo2.pdf', annotate=True)
+sp2gvi.viewTBBondOrder(V, BO, sizex=7, sizey=5,
+                       figname='Hbo.pdf', annotate=True)
diff --git a/examples/get_all_kekule_constrained.py b/examples/get_all_kekule_constrained.py
@@ -24,17 +24,9 @@
     #sp2gvi.viewV(V, sizex=5, sizey=5)
     sp2gvi.printAdj(G)
 
-# apply band width reduction
-sp2ggr.reduceBandWidth(G, V)
-
-# vertices and adjacency matrix visualization
-if nV < 10:
-    #sp2gvi.viewV(V, sizex=5, sizey=5)
-    sp2gvi.printAdj(G)
-
 # calculate all possible Kekule structures that contains
 # double bonds between the list of edges (tuples) in `C`
-C = ((0, 1), (3, 5), (2, 4))
+C = ((0, 1))
 Kek = sp2ggr.allKekules(G, 0, C=C)
 
 # visualization of all Kekule structures found
@@ -43,7 +35,7 @@
 #for i in range(len(Kek)):
 #    sp2gvi.viewKekule(V, G, Kek[i], C=C, sizex=5, sizey=5)
 
-# visualization of the averaged bond order
-sp2gvi.viewBondOrderAverage(V, G, Kek, sizex=7, sizey=5)
-# show constrained bonds as usual Kekule representation
-sp2gvi.viewBondOrderAverage(V, G, Kek, C=C, sizex=7, sizey=5)
+# visualization of the Pauling bond order (show constrained
+# bonds as usual Kekule representation)
+sp2gvi.viewBondOrderAverage(V, G, Kek, C=C, sizex=7, sizey=5,
+                            figname='Pbo_constrain.pdf')
diff --git a/examples/get_all_kekule_rad.py b/examples/get_all_kekule_rad.py
@@ -24,21 +24,13 @@
     #sp2gvi.viewV(V, sizex=5, sizey=5)
     sp2gvi.printAdj(G)
 
-# apply band width reduction
-sp2ggr.reduceBandWidth(G, V)
-
-# vertices and adjacency matrix visualization
-if nV < 10:
-    #sp2gvi.viewV(V, sizex=5, sizey=5)
-    sp2gvi.printAdj(G)
-
 # calculate all possible Kekule structures that contains
 # double bonds between the list of edges (tuples) in `C`
-C = ((0, 1), (3, 5), (2, 4)) # constrained double bonds
+C = ((0, 1)) # constrained double bonds
 #C = None
 # and radical at vertex list in `rad`
-#rad = (8, 22) # list of radicals (e.g. for meta-aryne)
-rad = (7, 20) # list of radicals (e.g. for triangulene)
+#rad = (25, 4) # list of radicals (e.g. for meta-aryne)
+rad = (14, 18) # list of radicals (e.g. for triangulene)
 
 Kek = sp2ggr.allKekules(G, 0, C=C, rad=rad)
 
@@ -48,6 +40,7 @@
 #for i in range(len(Kek)):
 #    sp2gvi.viewKekule(V, G, Kek[i], C=C, rad=rad, sizex=5, sizey=5)
 
-# visualization of the averaged bond order
+# visualization of the Pauling bond order (show constrained
+# bonds as usual Kekule representation and radicals as dots)
 sp2gvi.viewBondOrderAverage(V, G, Kek, C=C, rad=rad, sizex=7, sizey=5,
-                            figname='bo_rad.pdf')
+                            figname='Pbo_rad.pdf')