X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=files%2Fmatplotlib_hist.py;h=2c54ebedd2dc538a7897e555830e3d7b3e3c0d26;hb=47ab3ddfa3cf058d144d1a753d19aa0fe9f2930d;hp=47d7e729e3bdc17a2ebc7491fc229b4a21a3d968;hpb=7a75d9a5eff16d29213073e5beb79cea4f400525;p=django_unres.git

diff --git a/files/matplotlib_hist.py b/files/matplotlib_hist.py
index 47d7e72..2c54ebe 100755
--- a/files/matplotlib_hist.py
+++ b/files/matplotlib_hist.py
@@ -14,7 +14,7 @@ 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= np.loadtxt('remd_all0.stat',usecols=(11,0,13),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) 
@@ -85,6 +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)
@@ -92,7 +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')
 
@@ -100,6 +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')
+