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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('$temperatures','"'+" ".join(tmp1)+'" '+str(nreplicas)))
f1.close()
f2.close()
f2.write(line.replace('$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
os.chdir('..')
# write wham & cluster input
@@
-401,6
+408,7
@@
CUTOFF=7.00000 WCORR4=0.00000"""
saxs_r=[]
saxs_P=[]
saxs_norm=0
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:
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]))
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()
for r,p in zip(saxs_r,saxs_P):
fsaxs.write('{} {}\n'.format(r,p/saxs_norm))
fsaxs.close()