X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=files%2Fmatplotlib_hist.py;h=58d74da77b5a1f3d6b6f6c37fa764137f5833cbe;hb=HEAD;hp=f8a1105f0b2ef716594bb901f5f8caffb40e4a67;hpb=633e6ce55fd8ea49c4c07f93be9dc30b9e11e229;p=django_unres.git

diff --git a/files/matplotlib_hist.py b/files/matplotlib_hist.py
index f8a1105..58d74da 100755
--- a/files/matplotlib_hist.py
+++ b/files/matplotlib_hist.py
@@ -13,12 +13,14 @@ 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)
- x0,s0,r0,rms0= np.loadtxt('remd_all0.stat',usecols=(11,0,13,5),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)
- x0,s0,r0= np.loadtxt('remd_all0.stat',usecols=(7,0,9),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]))
@@ -59,10 +61,12 @@ 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=x0[r0==i]
  xt=(s0+r0*max(s0))[r0==i]
@@ -86,7 +90,7 @@ if ncolumns==14:
   plt.savefig('remd_ene_rms.png')
 
   plt.clf()
-  plt.xlabel('step*replica')
+  plt.xlabel('time*replica')
   plt.ylabel('rmsd')
   for i in replica:
     yt=rms0[r0==i]
@@ -94,6 +98,7 @@ if ncolumns==14:
     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.ylim(bottom=0)
   plt.savefig('remd_step_rms.png')