md: radius of gyration plot

Conflicts:

	files/matplotlib_fit_hist.py

diff --git a/django_simple/todo/templates/base.html b/django_simple/todo/templates/base.html
index b84f074..8aabba7 100644 (file)
--- a/django_simple/todo/templates/base.html
+++ b/django_simple/todo/templates/base.html
@@ -20,8 +20,9 @@
        <div class="page-header">
          <h1><a href="/">UNRES server</a> <small> (beta version)</small></h1>
 
-              Lab. of Simul. of Polym. & Lab. of Mol. Model, Faculty of Chemistry, University of Gdansk, 2017
-              <br><span class="fa fa-envelope-o"></span> 
+              Lab. of Simul. of Polym. & Lab. of Mol. Model, Faculty of Chemistry, University of Gdansk
+              <br>
+              Ver.24.08.2017 <span class="fa fa-envelope-o"></span> 
               cezary.czaplewski<span class="fa fa-at"></span>ug.edu.pl
 
                <div class="user-name">

diff --git a/django_simple/todo/templates/details.html b/django_simple/todo/templates/details.html
index fa09780..f8c9c53 100644 (file)
--- a/django_simple/todo/templates/details.html
+++ b/django_simple/todo/templates/details.html
@@ -284,6 +284,15 @@ Created {{ task.created_date  }}
                          
                            </div>
                            </li>
+                           
+                       <li class="list-group-item task-item">
+                         <div class="col-xs-10"> Radius of gyration based
+                         on C<sup>α</sup> coordinates </div>
+                         <div class="col-xs-10"> <img 
+                         src="/myfiles/download-file/{{task.jobdirname}}/md_gyr.png"
+                         width="500"> </div>
+                       </li>
+                           
 
                
                           {% if task.md_pdbref %}

diff --git a/files/matplotlib_fit_hist.py b/files/matplotlib_fit_hist.py
index bd4dbea..b828ad3 100755 (executable)
--- a/files/matplotlib_fit_hist.py
+++ b/files/matplotlib_fit_hist.py
@@ -62,6 +62,12 @@ plt.ylabel('potential energy')
 plt.plot(x1,e,'.')
 plt.savefig('md_ene.png')
 
+plt.clf()
+plt.xlabel('step')
+plt.ylabel('radius of gyration')
+plt.plot(x1,g,'.')
+plt.savefig('md_gyr.png')
+
 if ncolumns==14:
  plt.clf()
  plt.xlabel('step')