variable serialization

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

diff --git a/qcg/utils.py b/qcg/utils.py
index abc7c8b..c6453e9 100644 (file)
--- a/qcg/utils.py
+++ b/qcg/utils.py
@@ -141,6 +141,24 @@ def to_job_desc(params, proxy):
     if params['watch_output']:
         desc.set_watch_output(params['watch_output'], params['watch_output_pattern'])
 
+    przemytnik = params['env_variables']
+    if params['force_field']:
+        przemytnik.append([u'UNRESPORTAL_FORCEFIELD',params['force_field']])
+    if params['sequence']:
+        przemytnik.append([u'UNRESPORTAL_SEQUENCE',params['sequence']])
+    if params['pdb_file']:
+        przemytnik.append([u'UNRESPORTAL_PDBFILE',params['pdb_file']])
+    if params['nstep']:
+        przemytnik.append([u'UNRESPORTAL_NSTEP',params['nstep']])
+    if params['ntwe']:
+        przemytnik.append([u'UNRESPORTAL_NTWE',params['ntwe']])
+    if params['ntwx']:
+        przemytnik.append([u'UNRESPORTAL_NTWX',params['ntwx']])
+    if params['dt']:
+        przemytnik.append([u'UNRESPORTAL_DT',params['dt']])
+    if params['damax']:
+        przemytnik.append([u'UNRESPORTAL_DAMAX',params['damax']])
+    setattr(desc, 'env_variables', przemytnik)
     # TODO monitoring
     
     return desc
@@ -198,6 +216,23 @@ def to_form_data(xml):
     if desc.memory_per_slot:
         params['memory_per_slot'] = int(desc.memory_per_slot)
 
+    for item in desc.env_variables:
+        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