

In [1]:

    
%pylab inline









    



Populating the interactive namespace from numpy and matplotlib



In [11]:

    
import MagicTools
p = MagicTools.GetPotsFromFile_pot('Low.pot',mcmfile='M1.mcm')
p[4].Name









    Out[11]:





'Pot C1-C2'



In [15]:

    
plt.figure(figsize=(18,6), dpi=300)

plt.subplot(1,3,1)
plt.xlabel(r'$r,\  (\AA)$',fontsize=20)
plt.axis([3, 20, -8,20])
plt.ylabel(r'$\mathcal{U}(r),\ (\frac{kJ}{mol})$',fontsize=20)
plt.plot([3, 20], [0, 0], color = '0.75', linestyle='--')
plt.plot(p[0].g[:,0],p[0].g[:,1],color = '#0000FF', linestyle='-',label=p[0].Name.split()[1])
plt.plot(p[1].g[:,0],p[1].g[:,1],color = '#FF00FF', linestyle='-',label=p[1].Name.split()[1])
plt.plot(p[2].g[:,0],p[2].g[:,1],color = '#009999', linestyle='-',label=p[2].Name.split()[1])
plt.subplot(1,3,2)
plt.xlabel(r'$r,\  (\AA)$',fontsize=20)
#plt.axis([3, 20, -8,20])
plt.ylabel(r'$\mathcal{U}(r),\ (\frac{kJ}{mol})$',fontsize=20)
plt.plot(p[3].g[:,0],p[3].g[:,1],color = '#000000', linestyle='-',label=p[3].Name.split()[1])
plt.plot(p[4].g[:,0],p[4].g[:,1],color = '#FF9933', linestyle='-',label=p[4].Name.split()[1])
plt.subplot(1,3,3)
plt.xlabel(r'$r,\  (\AA)$',fontsize=20)
#plt.axis([3, 20, -8,20])
plt.ylabel(r'$\mathcal{U}(r),\ (\frac{kJ}{mol})$',fontsize=20)
plt.plot(p[5].g[:,0],p[5].g[:,1],color = '#0000FF', linestyle='-',label=p[0].Name.split()[1])
savefig("M2cut.png",bbox_inches='tight', dpi=300)
plt.show()