correct t_bath in histogram

diff --git a/django_simple/todo/jobfiles.py b/django_simple/todo/jobfiles.py
index a569298..af0b2c4 100644 (file)
--- a/django_simple/todo/jobfiles.py
+++ b/django_simple/todo/jobfiles.py
@@ -231,7 +231,7 @@ CUTOFF=7.00000 WCORR4=0.00000
         f1 = open('../files/pbs_md_new.csh', 'r') 
       f2 = open('pbs.csh', 'w')
       for line in f1:
-           f2.write(line.replace('$dimen3',str(dimen3) ))
+           f2.write(line.replace('$dimen3',str(dimen3)+' '+str(instance.md_temp) ))
       f1.close()
       f2.close()  
 

diff --git a/files/matplotlib_fit_hist.py b/files/matplotlib_fit_hist.py
index cbdafe0..e08d110 100755 (executable)
--- a/files/matplotlib_fit_hist.py
+++ b/files/matplotlib_fit_hist.py
@@ -12,7 +12,7 @@ import sys
 def prob_T(x,a):
     gg=np.float128(g)
     aa=np.float128(10**(-gg-2)*a)
-    Tr=np.float128(300.)
+    Tr=np.float128(t_bath)
     return np.exp( np.log(aa) + (gg-2)/2*np.log(x) - gg*x/(2*Tr) )
 #    return aa * (  x**((gg-2)/2) * np.exp( -gg*x/(2*Tr) ) )
 
@@ -20,6 +20,7 @@ def prob_T(x,a):
 #x,y= np.loadtxt('1L2Y_NH_GB000.stat',usecols=(0,11),skiprows=10000,unpack=True)
 #x,y= np.loadtxt('1L2Y_B_GB000.stat',usecols=(0,10),skiprows=30,unpack=True)
 g=int(sys.argv[1])
+t_bath=float(sys.argv[2])
 with open('md.stat','r') as f:
   for line in f:
     pass
@@ -80,4 +81,4 @@ if ncolumns==14:
  plt.ylabel('fraction of native side-chain concacts')
  plt.plot(x1,nc,'.')
  plt.savefig('md_fracn.png')
- 
\ No newline at end of file
+