Merge branch 'devel'

[qcg-portal.git] / qcg / utils.py

diff --git a/qcg/utils.py b/qcg/utils.py
index abc7c8b..7bfe4b4 100644 (file)
--- a/qcg/utils.py
+++ b/qcg/utils.py
@@ -109,6 +109,7 @@ def to_job_desc(params, proxy):
     QCG.start()
     desc = JobDescription()
 
+
     direct_map = ('env_variables', 'executable', 'arguments', 'note', 'grant', 'hosts', 'properties', 'queue', 'procs',
                   'wall_time', 'memory', 'memory_per_slot', 'modules', 'input', 'stage_in', 'native', 'notify',
                   'preprocess', 'postprocess', 'persistent')
@@ -117,6 +118,7 @@ def to_job_desc(params, proxy):
         if params[name]:
             setattr(desc, name, params[name])
 
+
     if params['application']:
         desc.set_application(*params['application'])
         desc.stage_in += [params['master_file']]
@@ -141,6 +143,29 @@ def to_job_desc(params, proxy):
     if params['watch_output']:
         desc.set_watch_output(params['watch_output'], params['watch_output_pattern'])
 
+    przemytnik = [] 
+    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'))
+ 
+    upvar=False
+    for p in params['env_variables']:
+        for k in kontrabanda:
+            if p[0]==k[0]:
+                upvar=True 
+                break
+        if not upvar:
+            przemytnik.append(p)
+        else:
+            upvar=False
+        
+    for k in kontrabanda:
+        if params[k[1]]:
+            przemytnik.append( [ k[0], params[k[1]] ] )
+
+    setattr(desc, 'env_variables', przemytnik)
+
     # TODO monitoring
     
     return desc
@@ -198,6 +223,34 @@ def to_form_data(xml):
     if desc.memory_per_slot:
         params['memory_per_slot'] = int(desc.memory_per_slot)
 
+    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'))
+
+    for item in desc.env_variables:
+        for k in kontrabanda:
+            if item[0] == k[0]:
+                params[k[1]] = item[1]
+                break
+        '''    
+        if item[0] == u'UNRESPORTAL_FORCEFIELD':
+            params['force_field'] = item[1]
+        if item[0] == u'UNRESPORTAL_SEQUENCE':
+            params['sequence'] = item[1]
+        if item[0] == u'UNRESPORTAL_PDBFILE':
+            params['pdb_file'] = item[1]
+        if item[0] == u'UNRESPORTAL_NSTEP':
+            params['nstep'] = item[1]
+        if item[0] == u'UNRESPORTAL_NTWE':
+            params['ntwe'] = item[1]
+        if item[0] == u'UNRESPORTAL_NTWX':
+            params['ntwx'] = item[1]
+        if item[0] == u'UNRESPORTAL_DT':
+            params['dt'] = item[1]
+        if item[0] == u'UNRESPORTAL_DAMAX':
+            params['damax'] = item[1]
+        '''
     return params