X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=django_simple%2Ftodo%2Fjobfiles.py;h=44cf4a4edf944fa8247aceabca307d3f3014696b;hb=765fad7872822bd9ddd0b5538694d8eb04a0a116;hp=cdb07e7e09e30398e367ab2f944cdc6c760570fb;hpb=f5bfb1703b2f64da56da1a455b632b3012c2a8ee;p=django_unres.git

diff --git a/django_simple/todo/jobfiles.py b/django_simple/todo/jobfiles.py
index cdb07e7..44cf4a4 100644
--- a/django_simple/todo/jobfiles.py
+++ b/django_simple/todo/jobfiles.py
@@ -221,6 +221,10 @@ CUTOFF=7.00000 WCORR4=0.00000"""
        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')
 
        
@@ -364,6 +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
@@ -394,13 +405,25 @@ CUTOFF=7.00000 WCORR4=0.00000"""
              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')