From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Sun, 27 Aug 2017 22:59:41 +0000 (+0200)
Subject: remd plot cleaning
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=a6e756bc874c05ea14f7087df64561ec1d8a98bc;p=django_unres.git

remd plot cleaning
---

diff --git a/files/matplotlib_hist.py b/files/matplotlib_hist.py
index 6bf943f..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) 
@@ -89,9 +89,9 @@ 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 +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[0], Tremd[-1])
+plt.xlim(Tremd[0]-10, Tremd[-1]+10)
 plt.plot(x,y,'-',color=c) 
 plt.savefig('remd_cv.png')
 
@@ -110,7 +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')