

In [1]:

    
%pylab inline









    



Populating the interactive namespace from numpy and matplotlib



In [36]:

    
import MagicTools
p = MagicTools.GetPotsFromFile_pot('M2pots.pot',mcmfile='M2.mcm')
p[2].Name









    Out[36]:





'Pot N-CI'



In [63]:

    
plt.figure(figsize=(18,10), dpi=300)

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.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.plot(p[5].g[:,0],p[5].g[:,1],color = '#00FFFF', linestyle='-',label=p[5].Name.split()[1])
plt.plot([13, 13], [-4, 5], color = 'r', linestyle='--')
plt.annotate(r'$R_{cut}=1.3 \ nm$',xy=(11.5,5), color = 'r',fontsize=20)
plt.plot([18, 18], [-2, 2], color = 'g', linestyle='--')
plt.annotate(r'$R_{cut}=1.8 \ nm$', color = 'g',xy=(16.5,2),fontsize=20)
plt.legend(title='Potential',loc='upper right')
plt.xlim([3, 20])
plt.xticks(xrange(3,21))
savefig("M2cut.png",bbox_inches='tight', dpi=300)
plt.show()