X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=django_simple%2Ftodo%2Fjobfiles.py;h=2b16ba375de196a5ca2187ec615e591640867ece;hb=40a0294067658c1cd37eaa2684ab98ed10cdb025;hp=69c809edd75e8c192e20fc974e4ebfbc8ded08e1;hpb=591ac48194b207c02ffd7cda59c1c9709a114498;p=django_unres.git

diff --git a/django_simple/todo/jobfiles.py b/django_simple/todo/jobfiles.py
index 69c809e..2b16ba3 100644
--- a/django_simple/todo/jobfiles.py
+++ b/django_simple/todo/jobfiles.py
@@ -32,7 +32,7 @@ def write_on_task_save(sender, instance, **kwargs):
    if instance.ready and not instance.done and instance.running==0:
      if (not os.path.isdir(instance.jobdirname)):
         os.mkdir(instance.jobdirname)
-     os.chdir(instance.jobdirname)
+#     os.chdir(instance.jobdirname)
  
 
 
@@ -48,7 +48,7 @@ WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25                                        &
 CUTOFF=7.00000 WCORR4=0.00000
 """
 
-     with open('file.inp','w') as f:
+     with open(instance.jobdirname+'/file.inp','w') as f:
        f.write(instance.name + ' UNRES server job'+ '\n')
 
        if instance.type == 'min' :
@@ -205,9 +205,12 @@ CUTOFF=7.00000 WCORR4=0.00000
        
         
      if instance.type == 'min':
+      os.chdir(instance.jobdirname)
       shutil.copy('../files/pbs.csh','.')
       ret_code = subprocess.Popen(' /opt/torque/bin/qsub pbs.csh', shell=True, stdout=subprocess.PIPE, stderr=subprocess.STDOUT)
+      os.chdir('..')
      elif instance.type == 'md':
+      os.chdir(instance.jobdirname)
       f1 = open('../files/pbs_md.csh', 'r')
       f2 = open('pbs.csh', 'w')
       for line in f1:
@@ -221,10 +224,11 @@ CUTOFF=7.00000 WCORR4=0.00000
       f1.close()
 
       ret_code = subprocess.Popen(' /opt/torque/bin/qsub pbs.csh', shell=True, stdout=subprocess.PIPE, stderr=subprocess.STDOUT)      
+      os.chdir('..')
      else:
+# instance.type == 'remd'
       tmp1=json.loads(instance.remd_multi_m)
       nreplicas=sum(map(int, tmp1))
-      
 # hardcoded for 4 core nodes with FGPROC=2
       nodes=int(nreplicas*2/4)
       reszta = nreplicas*2-nodes*4
@@ -233,6 +237,7 @@ CUTOFF=7.00000 WCORR4=0.00000
       else:
         pbs = '#PBS -l nodes='+str(nodes)+':ppn=4+1:ppn='+str(reszta)
 
+      os.chdir(instance.jobdirname)
       f1 = open('../files/pbs8.csh', 'r')
       f2 = open('pbs8.csh', 'w')
       for line in f1:
@@ -240,12 +245,13 @@ CUTOFF=7.00000 WCORR4=0.00000
            f2.write(line.replace('#PBS -l nodes=4:ppn=4', pbs))
           else:
            tmp1=json.loads(instance.remd_multi_t)
-           f2.write(line.replace('$temperatures','"'+" ".join(tmp1)+'"'))
+           f2.write(line.replace('$temperatures','"'+" ".join(tmp1)+'" '+str(nreplicas)))
       f1.close()
-      f2.close()  
+      f2.close()
+      os.chdir('..')  
 
 # write wham & cluster input
-      with open('file_wham.inp','w') as f:
+      with open(instance.jobdirname+'/file_wham.inp','w') as f:
           if instance.md_nstep/instance.remd_nstex*nreplicas<=8000:
               isampl=1
           else:
@@ -280,7 +286,7 @@ CUTOFF=7.00000 WCORR4=0.00000
              f.write('plik.pdb\n')
 
            
-      with open('file_cluster.inp','w') as f:
+      with open(instance.jobdirname+'/file_cluster.inp','w') as f:
           f.write(instance.name + ' UNRES server job'+ '\n')
           f.write('nres='+str(len(seq))
              +' one_letter rescale=2 PRINT_CART PDBOUT=1 iopt=1'
@@ -289,11 +295,12 @@ CUTOFF=7.00000 WCORR4=0.00000
           for i in range(0,len(seq),80):
              f.write(seq[i:i+80]+'\n')
           f.write(write_ssbond(instance.ssbond))
-        
+      
+      os.chdir(instance.jobdirname)  
       ret_code = subprocess.Popen(' /opt/torque/bin/qsub pbs8.csh', shell=True, stdout=subprocess.PIPE, stderr=subprocess.STDOUT)
+      os.chdir('..')
      
      print ret_code.stdout.readlines()
-     os.chdir('..')
      logger.warning("Dir \"%s\" has been saved." % instance.jobdirname)
      
 @receiver(post_delete, sender=Task)