X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=files%2Fmatplotlib_hist.py;h=69bf5b07ef3f54a2d00b16a82064119145027de3;hb=5a52e318fbba09f787c91fadc8d364d16c2d452d;hp=7bbf4e9af19bcd323d817d1fc989ca720f7ed977;hpb=e0e7c8852118f1e9fc1b66a5a45c86e21abef7b2;p=django_unres.git

diff --git a/files/matplotlib_hist.py b/files/matplotlib_hist.py
index 7bbf4e9..69bf5b0 100755
--- a/files/matplotlib_hist.py
+++ b/files/matplotlib_hist.py
@@ -13,14 +13,18 @@ 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)
+ 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)
+ 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]))
-plt.ylim(0,max(hall)/4)
+#plt.ylim(0,max(hall)/4)
 plt.ylabel('number of samples')
 plt.xlabel('potential energy [kcal/mol]')
 
@@ -32,7 +36,7 @@ Tremd=map(float,sys.argv[1].split())
 colors = cm.rainbow(np.linspace(0, 1, len(Tremd)))
 for T,c in zip(Tremd,colors):
  yt=y[x==T]
- h,bin=np.histogram(yt,bins=40,density=False)
+ h,bin=np.histogram(yt,bins=40,range=(min(binall),max(binall[hall>4])),density=False)
  center = (bin[:-1] + bin[1:]) / 2
  plt.plot(center,h,'-',color=c)
 # plt.bar(bin[:-1], h, width = bin[2]-bin[1],color=c)
@@ -57,17 +61,20 @@ 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)))
+#colors = cm.rainbow(np.linspace(0, 1, len(replica)))
+cmap = plt.get_cmap('hot')
+colors = cmap(np.linspace(0, 1, len(replica)*1.4))
 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()
@@ -82,6 +89,16 @@ if ncolumns==14:
 
   plt.savefig('remd_ene_rms.png')
 
+  plt.clf()
+  plt.xlabel('time*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)
@@ -89,7 +106,7 @@ 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')
 
@@ -97,6 +114,7 @@ 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')
+