X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=files%2Fmatplotlib_hist.py;h=2c54ebedd2dc538a7897e555830e3d7b3e3c0d26;hb=5485b86e25e8b411e9fc7e19c002d1d8de65f92d;hp=9521e267f68913a1c3135c1159b23b393d26171b;hpb=2fca6b6df0ebd2df200cddb1e51049afa13399dd;p=django_unres.git

diff --git a/files/matplotlib_hist.py b/files/matplotlib_hist.py
index 9521e26..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) 
@@ -70,6 +70,7 @@ for i,c in zip(replica,colors):
    
 plt.savefig('remd_ex.png')
 
+colors = cm.rainbow(np.linspace(0, 1, len(Tremd)))
 if ncolumns==14:
   
   plt.clf()
@@ -84,6 +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)
@@ -91,7 +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')
 
@@ -99,6 +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')
+