From: Dawid Jagieła <lightnir@gmail.com>
Date: Fri, 11 Sep 2015 13:55:56 +0000 (+0200)
Subject: Merge branch 'devel'
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=5575cf9ec295e93b76668b3e7849c84b384b15a5;p=qcg-portal.git

Merge branch 'devel'
---

5575cf9ec295e93b76668b3e7849c84b384b15a5
diff --cc qcg/views.py
index 6e27086,0be97bb..91016c1
--- a/qcg/views.py
+++ b/qcg/views.py
@@@ -194,46 -194,9 +194,7 @@@ def process_details(request, job, task=
  
      return {'job': job, 'task': task, 'form': form, 'env_formset': env_formset, 'template_form': template_form}
  
- def generate_md_inputfile(params):
-     md_input = list()
-     # Opis pliku wyjsciowego
-     opis=params['note'][:80]
-     md_input.append(encoding.smart_str(opis, encoding='ascii', errors='ignore'))
-     # Dane kontrolne obliczeń
-     md_input.append('SEED=-3059743 PDBREF ONE_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))
-     md_input.append('tau_bath=1.0 t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=512')
-     # Paramatry pól siłowych
-     if params['force_field'] == 'GAB':
-         # Wagi pola GAB
-         md_input.append('WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &')
-         md_input.append('WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &')
-         md_input.append('WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &')
-         md_input.append('WVDWPP=0.11371 WHPB=1.00000                                                    &')
-         md_input.append('CUTOFF=7.00000 WCORR4=0.00000 WSCCOR=0.0')
-     else:
-         # Wagi pola E0LLY
-         md_input.append('WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954            &')
-         md_input.append('WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000        &')
-         md_input.append('WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000    &')
-         md_input.append('WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.0                                         &')
-         md_input.append('CUTOFF=7.00000 WCORR4=0.00000')
-     # Plik PDB    
-     md_input.append(params['pdb_file'].split('/')[-1])
-     # Sekwencja aminokwasów
-     md_input.append(len(params['sequence']))
-     seq_str=params['sequence']
-     while seq_str:
-         md_input.append(seq_str[:80])
-         seq_str=seq_str[80:]
-     md_input.append(' 0')
-     md_input.append(' 0')
-     
-     return md_input
- 
  
 -
 -
  def id_generator(size=6, chars=string.ascii_uppercase + string.digits):
      return ''.join(random.choice(chars) for _ in range(size))