one letter sequence

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

diff --git a/qcg/views.py b/qcg/views.py
index 29332de..cd8992e 100644 (file)
--- a/qcg/views.py
+++ b/qcg/views.py
@@ -200,7 +200,7 @@ def generate_md_inputfile(params):
     opis=params['note'][:80]
     md_input.append(encoding.smart_str(opis, encoding='ascii', errors='ignore'))
     # Dane kontrolne obliczeń
-    md_input.append('SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2')
+    md_input.append('SEED=-3059743 PDBREFONE_LETTER MD EXTCONF RESCALE_MODE=2')
     ctl_data='nstep='+str(params['nstep'])+' ntwe='+str(params['ntwe'])
     ctl_data+=' ntwx='+str(params['ntwx'])+' dt='+str(params['dt'])+' damax='+str(params['damax'])+'lang=0 tbf'
     md_input.append('{:<79}&'.format(ctl_data))
@@ -262,6 +262,7 @@ def job_submit(request, template_id=None):
             md_input=generate_md_inputfile(params)
             url=os.path.splitext(params['pdb_file'])[0]+'_MD_genarated.inp'
             params['master_file']=url
+            params['stage_in'].append(params['pdb_file'])
             # Upload
             ftp = FTPOperation(request.session['proxy'])
             ftp.put(url)