X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=qcg%2Futils.py;fp=qcg%2Futils.py;h=0287184f630b6cb6b070c055aafe2ad20188cb75;hb=1db8d28551a34606826c651841d740fa7cd0bd4a;hp=8307bbb374b0e96f3f56e796cd7eb35efb0e344c;hpb=957dafde8290f3ab8d25f7b96af10e583d50100b;p=qcg-portal.git

diff --git a/qcg/utils.py b/qcg/utils.py
index 8307bbb..0287184 100644
--- a/qcg/utils.py
+++ b/qcg/utils.py
@@ -144,9 +144,41 @@ def to_job_desc(params, proxy):
     if params['watch_output']:
         desc.set_watch_output(params['watch_output'], params['watch_output_pattern'])
 
+    #print "testowanie ",
     przemytnik = params['env_variables']
-    if params['force_field']:
-        przemytnik.append([u'UNRESPORTAL_FORCEFIELD',params['force_field']])
+    kontrabanda =( (u'UNRESPORTAL_FORCEFIELD', 'force_field'), (u'UNRESPORTAL_SEQUENCE', 'sequence'),
+                (u'UNRESPORTAL_PDBFILE','pdb_file'), (u'UNRESPORTAL_NSTEP','nstep'),
+                (u'UNRESPORTAL_NTWE', 'ntwe'), (u'UNRESPORTAL_NTWX','ntwx'),
+                (u'UNRESPORTAL_DT', 'dt'), (u'UNRESPORTAL_DAMAX', 'damax'))
+ 
+    print "> Przed: ",przemytnik
+    for p in przemytnik:
+        print "-",p
+        for k in kontrabanda:
+            if p[0]==k[0]:
+                print "  usuwam",p 
+                przemytnik.remove(p)
+                break
+       
+    print "> Po: ",przemytnik
+    for p in przemytnik:
+        print "-",p
+        
+    for k in kontrabanda:
+        if params[k[1]]:
+            przemytnik.append( [ k[0], params[k[1]] ] )
+    '''            
+        if params[k[1]]:
+            print params[k[1]]
+            print k
+            try:
+                setattr(przemytnik, k[0], params[k[1]] )
+                print "setattr"
+            except AttributeError:
+                przemytnik.append( [ k[0], params[k[1]] ] )
+                print "append"
+    
+
     if params['sequence']:
         przemytnik.append([u'UNRESPORTAL_SEQUENCE',params['sequence']])
     if params['pdb_file']:
@@ -161,7 +193,7 @@ def to_job_desc(params, proxy):
         przemytnik.append([u'UNRESPORTAL_DT',params['dt']])
     if params['damax']:
         przemytnik.append([u'UNRESPORTAL_DAMAX',params['damax']])
-
+    '''
     setattr(desc, 'env_variables', przemytnik)
 
     # TODO monitoring