restart for md and remd

[django_unres.git] / files / matplotlib_fit_hist.py

diff --git a/files/matplotlib_fit_hist.py b/files/matplotlib_fit_hist.py
index f431e31..b31025e 100755 (executable)
--- a/files/matplotlib_fit_hist.py
+++ b/files/matplotlib_fit_hist.py
@@ -29,11 +29,14 @@ with open('md.stat','r') as f:
   ncolumns=len(line.split())
 
 if ncolumns==14:  
- x,y= np.loadtxt('md.stat',usecols=(0,10),skiprows=10,unpack=True)
- x1,e,r,gy,nc= np.loadtxt('md.stat',usecols=(0,3,5,12,6),skiprows=0,unpack=True)
+ x,y= np.loadtxt('md.stat',usecols=(1,10),skiprows=10,unpack=True)
+ x1,e,r,gy,nc= np.loadtxt('md.stat',usecols=(1,3,5,12,6),skiprows=0,unpack=True)
 else:
- x,y= np.loadtxt('md.stat',usecols=(0,6),skiprows=10,unpack=True)
- x1,e,gy= np.loadtxt('md.stat',usecols=(0,3,8),skiprows=0,unpack=True)
+ x,y= np.loadtxt('md.stat',usecols=(1,6),skiprows=10,unpack=True)
+ x1,e,gy= np.loadtxt('md.stat',usecols=(1,3,8),skiprows=0,unpack=True)
+
+x=x*0.0489
+x1=x1*0.0489
  
 h,bin=np.histogram(y,bins=50,density=True)
 
@@ -61,26 +64,26 @@ plt.savefig('temp_hist.png')
 #plt.show()   
 
 plt.clf()
-plt.xlabel('step')
+plt.xlabel('time [ps]')
 plt.ylabel('potential energy')
 plt.plot(x1,e,'.')
 plt.savefig('md_ene.png')
 
 plt.clf()
-plt.xlabel('step')
+plt.xlabel('time [ps]')
 plt.ylabel('radius of gyration')
 plt.plot(x1,gy,'.')
 plt.savefig('md_gyr.png')
 
 if ncolumns==14:
  plt.clf()
- plt.xlabel('step')
+ plt.xlabel('time [ps]')
  plt.ylabel('RMSD')
  plt.plot(x1,r,'.')
  plt.savefig('md_rms.png')
 
  plt.clf()
- plt.xlabel('step')
+ plt.xlabel('time [ps]')
  plt.ylabel('fraction of native side-chain concacts')
  plt.plot(x1,nc,'.')
  plt.savefig('md_fracn.png')