From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Sun, 27 Aug 2017 16:28:45 +0000 (+0200)
Subject: plot rms vs step*replica added for remd
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=74300ec774f0a69c09ac7c7fa2ade110b2c3e341;p=django_unres.git

plot rms vs step*replica added for remd
---

diff --git a/django_simple/todo/templates/details.html b/django_simple/todo/templates/details.html
index b69ff1b..b640281 100644
--- a/django_simple/todo/templates/details.html
+++ b/django_simple/todo/templates/details.html
@@ -355,6 +355,14 @@ Created {{ task.created_date  }}
 			  width="500"> </div>
 			</li>
 
+                        <li class="list-group-item task-item">
+			  <div class="col-xs-10"> RMSD vs. step*replica
+			  colored by bath temperature</div>
+			  <div class="col-xs-10"> <img 
+			  src="/myfiles/download-file/{{task.jobdirname}}/remd_step_rms.png"
+			  width="500"> </div>
+			</li>
+
 			
 			   {% endif %} 
                           
diff --git a/files/matplotlib_hist.py b/files/matplotlib_hist.py
index 47d7e72..36b55aa 100755
--- a/files/matplotlib_hist.py
+++ b/files/matplotlib_hist.py
@@ -85,6 +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=rms[r==i]
+    xt=(s+r*max(s))[r==i]
+    tt=x[r==i]
+    plt.scatter(xt,yt,c=tt,edgecolors='face',s=0.1,cmap=cm.rainbow)
+  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)
@@ -103,3 +113,4 @@ if ncolumns==14:
   plt.xlim(Tremd[1]-10, Tremd[-1]+10)
   plt.plot(x,rms,'-')
   plt.savefig('remd_rmsd.png')
+