diff --git a/examples/get_all_kekule.py b/examples/get_all_kekule.py index 79cde0b..37321e2 100644 --- 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 index e4365c5..c81208e 100644 --- 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 index deec2ce..783ba52 100644 --- 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')