fix 12 once and for all!

TODO.md

@@ -1,6 +1,6 @@
 # TODOs
 
-- [ ] **12**!!
+- [x] **12**!!
 - [ ] 62 → 61
 - [ ] Use $E^f$ in Fig. 15 (and check discussion, especially **4**)
 - [x] Fig. 16 $E_{SHE}$ → $E^0_{abs}$

analyses/plot_pot_exp.py

@@ -62,7 +62,7 @@ def plot_exp_vs_theo(ax, data: pandas.DataFrame, solvent: str, family: str, colo
     e = EXCLUDE.copy()
 
     if solvent == 'acetonitrile':
-        e += [12, 4]
+        e += [4]
 
     ax.plot(subdata[~subdata['compound'].isin(e)]['E_ox_theo_{}'.format(solvent)], subdata[~subdata['compound'].isin(e)]['E_ox_exp_{}'.format(solvent)], 'o', color=color, label=family.replace('Family.', ''))
     ax.plot(subdata[subdata['compound'].isin(e)]['E_ox_theo_{}'.format(solvent)], subdata[subdata['compound'].isin(e)]['E_ox_exp_{}'.format(solvent)], '^', color=color)
@@ -76,7 +76,7 @@ def plot_corr(ax, data: pandas.DataFrame, solvent: str):
     e = EXCLUDE.copy()
 
     if solvent == 'acetonitrile':
-        e += [12, 4]
+        e += [4]
 
     x, y = data[~data['compound'].isin(e)]['E_ox_theo_{}'.format(solvent)], data[~data['compound'].isin(e)]['E_ox_exp_{}'.format(solvent)]
     result = scipy.stats.linregress(x, y)

analyses/plot_pot_matsui.py

@@ -28,7 +28,7 @@ def prepare_data(data: pandas.DataFrame, data_exp: pandas.DataFrame, solvent):
     e = EXCLUDE.copy()
 
     if solvent == 'acetonitrile':
-        e += [12, 4]
+        e += [4]
 
     subdata['E_ox_exp_{}'.format(solvent)] /= 1000
 
@@ -53,7 +53,7 @@ def plot_exp_vs_matsui(ax, data: pandas.DataFrame, solvent: str, family: str, co
     e = EXCLUDE.copy()
 
     if solvent == 'acetonitrile':
-        e += [12, 4]
+        e += [4]
 
     ax.plot(subdata[~subdata['compound'].isin(e)]['E_ox_theo_{}'.format(solvent)], subdata[~subdata['compound'].isin(e)]['E_ox_exp_{}'.format(solvent)], 'o', color=color, label=family.replace('Family.', ''))
     ax.plot(subdata[subdata['compound'].isin(e)]['E_ox_theo_{}'.format(solvent)], subdata[subdata['compound'].isin(e)]['E_ox_exp_{}'.format(solvent)], '^', color=color)
@@ -95,7 +95,7 @@ def plot_corr(ax, data: pandas.DataFrame, solvent: str):
 
 subdata_wa, param_matsui_wa = prepare_data(data, data_exp, 'water')
 
-ax1.text(.72, .95, '$E_{{abs}}^0(\\text{{SHE}})$ = {:.2f} V, $f$ = {:.3f}, $\\mu$ = {:.5f} a$_0^{{-1}}$'.format(*param_matsui_wa))
+ax1.text(.72, .95, '$E_{{abs}}^0(\\text{{SHE}})$ = {:.2f} V, $f$ = {:.3f}, $\\mu$ = {:.4f} a$_0^{{-1}}$'.format(*param_matsui_wa))
 
 plot_exp_vs_matsui(ax1, subdata_wa, 'water', 'Family.P6O', 'tab:blue')
 plot_exp_vs_matsui(ax1, subdata_wa, 'water', 'Family.P5O', 'black')
@@ -117,7 +117,7 @@ def plot_corr(ax, data: pandas.DataFrame, solvent: str):
 
 subdata_ac, param_matsui_ac = prepare_data(data, data_exp, 'acetonitrile')
 
-ax2.text(.8, 1.18, '$E_{{abs}}^0(\\text{{SHE}})$ = {:.2f} V, $f$ = {:.3f}, $\\mu$ = {:.5f} a$_0^{{-1}}$'.format(*param_matsui_ac))
+ax2.text(.8, 1.18, '$E_{{abs}}^0(\\text{{SHE}})$ = {:.2f} V, $f$ = {:.3f}, $\\mu$ = {:.4f} a$_0^{{-1}}$'.format(*param_matsui_ac))
 
 plot_exp_vs_matsui(ax2, subdata_ac, 'acetonitrile', 'Family.P6O', 'tab:blue')
 plot_exp_vs_matsui(ax2, subdata_ac, 'acetonitrile', 'Family.P5O', 'black')

analyses/pot_exp_acetonitrile.pos

@@ -1,20 +1,20 @@
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analyses/pot_exp_water.pos

@@ -1,13 +1,13 @@
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+11,58,1.0312274299374853,0.9493179169925247

analyses/pot_matsui_acetonitrile.pos

@@ -1,21 +1,21 @@
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analyses/pot_matsui_water.pos

@@ -1,13 +1,13 @@
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analyses/pot_solv_ox.pos

@@ -1,21 +1,21 @@
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analyses/pot_solv_red.pos

@@ -1,21 +1,21 @@
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