linecolor2 = ['lightsteelblue', 'lightblue', 'lightskyblue', 'royalblue', 'blue', 'mediumblue', 'darkblue']
#fig, axs = plt.subplots(2, 1, sharex=True)
#fig.subplots_adjust(hspace=0)
for i in range(len(strtype)):
pathstring.append('../alsi/polymer/quenchedpoly/{:s}'.format(str(chargeratio[i])) + '/{:s}/'.format(str(strtype[i])))
plotlines=[]
fig = []
for j in range(len(pathstring)):
fig.append([])
for p in sorted(Path(str(pathstring[j])).glob('zero/ph*/cylinder_shell.list')):
print(p)
e = mu.getDistribution(p, 'opt_d gr:3')
f = mu.getDistribution(p, 'zden gr:3')
if '40n' in p.parts[-4]:
labelstring = 'neg, pH = {:d}'.format(int(p.parts[-2][2]))
else:
labelstring = 'pos, pH = {:d}'.format(int(p.parts[-2][2]))
print(p.parts)
print(p.parts[-2])
print(p.parts[-2][2])
ph.append(p.parts[-2][2])
e_errdown = e[:,1] - 0.5*e[:,2]
e_errup = e[:,1] + 0.5*e[:,2]
f_errdown = f[:,1] - 0.5*f[:,2]
f_errup = f[:,1] + 0.5*f[:,2]
plot_lines = []
legend1 = []
legend2 = []
fig, axs = plt.subplots(2, 1, sharex=True)
# Remove horizontal space between axes
fig.subplots_adjust(hspace=0)
# Plot each graph, and manually set the y tick values
errdown = []
errup = []
for p in sorted(
Path('../alsi/polymer/quenchedpoly/0/m40nretry/zero/').glob(
'ph*/cylinder_shell.list')):
print(p)
d = mu.getDistribution(p, 'rg pa')
#e = mu.getDistribution(p, 'ree pa')
# labelstring = 'ph = {:d}'.format( int(p.parts[1][2]) )
labelstring = 'neg, pH = {:d}'.format(int(p.parts[-2][2]))
print(p.parts)
print(p.parts[-2])
print(p.parts[-2][2])
ph.append(p.parts[-2][2])
errdown = np.zeros(len(d))
errup = np.zeros(len(d))
errdown[:] = d[:, 1] - 0.5 * d[:, 2]
errup[:] = d[:, 1] + 0.5 * d[:, 2]
# m40nree.append(d)
# m40nreelabel.append(labelstring)
ax1.plot(ph, alpha_1, marker='o', markersize=10, label='alumina (Al100)')#linestyle='None')
ax1.plot(ph, alpha_2, marker='v', markersize=10, label='silica (Si100)')
ax1.plot(ph, alpha_al, color='tab:orange', marker='o', markersize=10, label='alumina (Al240)')#linestyle='None')
ax1.plot(ph, alpha_si, color='tab:orange', marker='v', markersize=10, label='silica (Si240)')
ax1.plot(ph, alpha_al500, linestyle='--', marker='o', markersize=10, label='alumina (Al500)')#linestyle='None')
ax1.plot(ph, alpha_si500, linestyle='--', marker='v', markersize=10, label='silica (Si500)')
ax1.legend()
#fig1.savefig('alumina_silicatitration.pdf')
#Extract distributions from .list files and plot them
fig2, ax2 = plt.subplots(1,1)
for p in sorted(Path('test/').glob('pH*/*.list')):
d = mu.getDistribution(p, 'rdf ion-counterion')
labelstring = 'pH = {:d}'.format( int(p.parts[1][2]) )
ax2.plot( d[:,0], d[:,1], label=labelstring ) # d[:,0] extracts the first column from d, d[:,1] the second
ax2.legend() # Show legend/labels in ax2
'''
Show plots
'''
plt.show()
ph = []
linecolor = [
'wheat', 'gold', 'orange', 'darkorange', 'chocolate', 'sienna',
'saddlebrown'
]
linecolor2 = [
'powderblue', 'lightblue', 'lightskyblue', 'royalblue', 'blue',
'mediumblue', 'darkblue'
]
for p in sorted(
Path('alsi/polymer/quenchedpoly/m20m10/zero/').glob(
'ph*/cylinder_shell.list')):
print(p)
d = mu.getDistribution(p, 'ree pa')
# labelstring = 'ph = {:d}'.format( int(p.parts[1][2]) )
labelstring = 'ph = {:d}'.format(int(p.parts[-2][2]))
print(p.parts)
print(p.parts[-2])
print(p.parts[-2][2])
ph.append(p.parts[-2][2])
reetemp = d
m40nree.append(d)
m40nreelabel.append(labelstring)
plt.figure(1)
# plt.subplot(211)
plt.plot(d[:, 0],
d[:, 1],
label=labelstring,
rg = []
#linecolor = ['wheat', 'gold', 'orange', 'darkorange', 'chocolate', 'sienna', 'saddlebrown']
#linecolor2 = ['powderblue', 'lightblue', 'lightskyblue', 'royalblue', 'blue', 'mediumblue', 'darkblue']
for i in range(len(strtype)):
pathstring.append(
'alsi/polymer/quenchedpoly/{:s}'.format(str(chargeratio[i])) +
'/{:s}/'.format(str(strtype[i])))
reesum = pd.DataFrame
startcount = 1
for j in range(len(pathstring)):
for p in sorted(
Path(str(pathstring[j])).glob('zero/ph*/cylinder_shell.list')):
print(p)
reesingle = mu.getDistribution(p, 'ree pa')
rgsingle = mu.getDistribution(p, 'rg pa')
#f = mu.getDistribution(p, 'rg pa')
labelstring = 'ph = {:d}'.format(int(p.parts[-2][2]))
print(p.parts)
print(p.parts[-2])
print(p.parts[-2][2])
ph.append(p.parts[-2][2])
ree = pd.DataFrame(reesingle, columns=['Monomer index', 'Prob', 'Err'])
ree['pH'] = int(p.parts[-2][2])
ree['Structure'] = str(p.parts[-4])
ree['Polymer type'] = polymer[j]
ree['Charge ratio'] = str(p.parts[-5])
ree['Monomer number'] = monomernumber[j]