remd plot all ex with multiplexing

diff --git a/django_simple/todo/jobfiles.py b/django_simple/todo/jobfiles.py
index 048e030..3fc077f 100644 (file)
--- a/django_simple/todo/jobfiles.py
+++ b/django_simple/todo/jobfiles.py
@@ -245,7 +245,7 @@ CUTOFF=7.00000 WCORR4=0.00000
            f2.write(line.replace('#PBS -l nodes=4:ppn=4', pbs))
           else:
            tmp1=json.loads(instance.remd_multi_t)
-           f2.write(line.replace('$temperatures','"'+" ".join(tmp1)+'"'))
+           f2.write(line.replace('$temperatures','"'+" ".join(tmp1)+'" '+str(nreplicas)))
       f1.close()
       f2.close()
       os.chdir('..')  

diff --git a/files/matplotlib_hist.py b/files/matplotlib_hist.py
index cf08458..7bbf4e9 100755 (executable)
--- a/files/matplotlib_hist.py
+++ b/files/matplotlib_hist.py
@@ -59,7 +59,8 @@ plt.clf()
 plt.ylabel('bath temperature [K]')
 plt.xlabel('step*replica')
 
-replica=range(len(Tremd))
+replica=range(int(sys.argv[2]))
+colors = cm.rainbow(np.linspace(0, 1, len(replica)))
 for i,c in zip(replica,colors):
  yt=x[r==i]
  xt=(s+r*max(s))[r==i]