restart for md and remd

[django_unres.git] / files / matplotlib_hist.py

diff --git a/files/matplotlib_hist.py b/files/matplotlib_hist.py
index 168195b..69bf5b0 100755 (executable)
--- a/files/matplotlib_hist.py
+++ b/files/matplotlib_hist.py
@@ -13,12 +13,14 @@ with open('remd_all.stat','r') as f:
   ncolumns=len(line.split())
 
 if ncolumns==14:  
- x,y,s,r,ek,rms= np.loadtxt('remd_all.stat',usecols=(11,3,0,13,2,5),unpack=True)
- x0,s0,r0,rms0= np.loadtxt('remd_all0.stat',usecols=(11,0,13,5),unpack=True) 
+ x,y,s,r,ek,rms= np.loadtxt('remd_all.stat',usecols=(11,3,1,13,2,5),unpack=True)
+ x0,s0,r0,rms0= np.loadtxt('remd_all0.stat',usecols=(11,1,13,5),unpack=True) 
 else:
- x,y,s,r= np.loadtxt('remd_all.stat',usecols=(7,3,0,9),unpack=True)
- x0,s0,r0= np.loadtxt('remd_all0.stat',usecols=(7,0,9),unpack=True) 
+ x,y,s,r= np.loadtxt('remd_all.stat',usecols=(7,3,1,9),unpack=True)
+ x0,s0,r0= np.loadtxt('remd_all0.stat',usecols=(7,1,9),unpack=True) 
 
+s=s*0.0489
+s0=s0*0.0489
 hall,binall=np.histogram(y,bins=40,density=False)
 
 plt.xlim(min(binall), max(binall[hall>4]))
@@ -59,7 +61,7 @@ plt.savefig('remd_Tene.png')
 
 plt.clf()
 plt.ylabel('bath temperature [K]')
-plt.xlabel('step*replica')
+plt.xlabel('time*replica')
 
 replica=range(int(sys.argv[2]))
 #colors = cm.rainbow(np.linspace(0, 1, len(replica)))
@@ -88,7 +90,7 @@ if ncolumns==14:
   plt.savefig('remd_ene_rms.png')
 
   plt.clf()
-  plt.xlabel('step*replica')
+  plt.xlabel('time*replica')
   plt.ylabel('rmsd')
   for i in replica:
     yt=rms0[r0==i]