tutorial update, d-amino correction

[django_unres.git] / django_simple / todo / jobfiles.py

diff --git a/django_simple/todo/jobfiles.py b/django_simple/todo/jobfiles.py
index d9b8c7c..44cf4a4 100644 (file)
--- a/django_simple/todo/jobfiles.py
+++ b/django_simple/todo/jobfiles.py
@@ -368,6 +368,13 @@ CUTOFF=7.00000 WCORR4=0.00000"""
            f2.write(line.replace('$temperatures','"'+" ".join(tmp1)+'" '+str(nreplicas)))
       f1.close()
       f2.close()
+
+      f1 = open('file.seq', 'w')
+      for i in range(0,len(seq),80):
+             f1.write(seq[i:i+80]+'\n')
+      f1.write('\n')       
+      f1.close()
+      
       os.chdir('..')  
 
 # write wham & cluster input
@@ -401,6 +408,7 @@ CUTOFF=7.00000 WCORR4=0.00000"""
              saxs_r=[]
              saxs_P=[]
              saxs_norm=0
+             r_last=None
              fsaxs = open(instance.jobdirname+'/saxs.data', 'w')
              lines=instance.saxs_data.split('\n')
              for line in lines:
@@ -409,7 +417,11 @@ CUTOFF=7.00000 WCORR4=0.00000"""
                f.write(tmp[0]+' '+tmp[1]+'\n')
                saxs_r.append(tmp[0])
                saxs_P.append(float(tmp[1]))
-               saxs_norm += float(tmp[1])
+               if r_last==None:
+                  r_last=float(tmp[0])
+               else:
+                  saxs_norm += float(tmp[1])*(float(tmp[0])-r_last)
+                  r_last=float(tmp[0])
              for r,p in zip(saxs_r,saxs_P):
                fsaxs.write('{} {}\n'.format(r,p/saxs_norm)) 
              fsaxs.close()