X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=files%2Fmatplotlib_hist.py;h=2c54ebedd2dc538a7897e555830e3d7b3e3c0d26;hb=8f9c2babd13ac4cc7a2fd7c07d8d896b1d1778d9;hp=cf08458743293b3b6384ea212ab6c5d556906d38;hpb=591ac48194b207c02ffd7cda59c1c9709a114498;p=django_unres.git

diff --git a/files/matplotlib_hist.py b/files/matplotlib_hist.py
index cf08458..2c54ebe 100755
--- a/files/matplotlib_hist.py
+++ b/files/matplotlib_hist.py
@@ -14,8 +14,10 @@ with open('remd_all.stat','r') as f:
 
 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) 
 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) 
 
 hall,binall=np.histogram(y,bins=40,density=False)
 
@@ -59,14 +61,16 @@ plt.clf()
 plt.ylabel('bath temperature [K]')
 plt.xlabel('step*replica')
 
-replica=range(len(Tremd))
+replica=range(int(sys.argv[2]))
+colors = cm.rainbow(np.linspace(0, 1, len(replica)))
 for i,c in zip(replica,colors):
- yt=x[r==i]
- xt=(s+r*max(s))[r==i]
+ yt=x0[r0==i]
+ xt=(s0+r0*max(s0))[r0==i]
  plt.plot(xt,yt,'-',color=c)
    
 plt.savefig('remd_ex.png')
 
+colors = cm.rainbow(np.linspace(0, 1, len(Tremd)))
 if ncolumns==14:
   
   plt.clf()
@@ -81,6 +85,16 @@ if ncolumns==14:
 
   plt.savefig('remd_ene_rms.png')
 
+  plt.clf()
+  plt.xlabel('step*replica')
+  plt.ylabel('rmsd')
+  for i in replica:
+    yt=rms0[r0==i]
+    xt=(s0+r0*max(s0))[r0==i]
+    tt=x0[r0==i]
+    plt.scatter(xt,yt,c=tt,edgecolors='face',s=0.1,cmap=cm.rainbow,vmin=Tremd[0],vmax=Tremd[-1])
+  plt.xlim(0,max(s)+max(s)*max(r))
+  plt.savefig('remd_step_rms.png')
   
 
 x,y,rms= np.loadtxt('file_wham.thermal',usecols=(0,6,4),unpack=True)
@@ -88,7 +102,7 @@ x,y,rms= np.loadtxt('file_wham.thermal',usecols=(0,6,4),unpack=True)
 plt.clf()
 plt.xlabel('bath temperature [K]')
 plt.ylabel('heat capacity')
-plt.xlim(Tremd[1]-10, Tremd[-1]+10)
+plt.xlim(Tremd[0]-10, Tremd[-1]+10)
 plt.plot(x,y,'-',color=c) 
 plt.savefig('remd_cv.png')
 
@@ -96,6 +110,7 @@ if ncolumns==14:
   plt.clf()
   plt.xlabel('bath temperature [K]')
   plt.ylabel('average RMSD')
-  plt.xlim(Tremd[1]-10, Tremd[-1]+10)
+  plt.xlim(Tremd[0]-10, Tremd[-1]+10)
   plt.plot(x,rms,'-')
   plt.savefig('remd_rmsd.png')
+