X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=files%2Fmatplotlib_hist.py;h=168195b3a692dcbce2234b7dda7b71665909cd55;hb=f37d464d427e561556e76a1c37a3a74f23b56c97;hp=6bf943f5c4dd7c467345bcff5268e4bb624aa176;hpb=6fb77f4e05910e0a6682df3f0bbc72af8776988d;p=django_unres.git

diff --git a/files/matplotlib_hist.py b/files/matplotlib_hist.py
index 6bf943f..168195b 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) 
@@ -22,7 +22,7 @@ else:
 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]')
 
@@ -34,7 +34,7 @@ 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)
@@ -62,7 +62,9 @@ plt.ylabel('bath temperature [K]')
 plt.xlabel('step*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=x0[r0==i]
  xt=(s0+r0*max(s0))[r0==i]
@@ -89,9 +91,9 @@ if ncolumns==14:
   plt.xlabel('step*replica')
   plt.ylabel('rmsd')
   for i in replica:
-    yt=rms[r==i]
-    xt=(s+r*max(s))[r==i]
-    tt=x[r==i]
+    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')
@@ -102,7 +104,7 @@ 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[0], Tremd[-1])
+plt.xlim(Tremd[0]-10, Tremd[-1]+10)
 plt.plot(x,y,'-',color=c) 
 plt.savefig('remd_cv.png')
 
@@ -110,7 +112,7 @@ 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')