f.write(word_list[-1]+'\n')
if instance.md_start == 'pdbstart':
+ if instance.type == 'remd' :
+ f.write('print_min_ini print_min_res print_min_stat maxfun='+
+ str(instance.min_maxfun)+'\n')
+ else:
f.write('print_min_ini print_min_res print_min_stat\n')
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
f.write(seq_2d_write_50(seq_2d_xx(instance.md_2d,seq)))
if instance.saxs_data != '':
+ 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:
tmp=line.split()
if len(tmp)==2:
f.write(tmp[0]+' '+tmp[1]+'\n')
- fsaxs.write(tmp[0]+' '+tmp[1]+'\n')
+ saxs_r.append(tmp[0])
+ saxs_P.append(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()
f.write(w+'\n')