X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=qcg%2Futils.py;h=c6453e9be604921f3d800869c101ae4429809ee0;hb=d39b73d478fd4621afbc71c118c9e43a220bbbb1;hp=6140e7babbf1b379516a232322827a854394da8b;hpb=f2acc5c35cbf21773972b7b7e8d1c49a41774c47;p=qcg-portal.git

diff --git a/qcg/utils.py b/qcg/utils.py
index 6140e7b..c6453e9 100644
--- a/qcg/utils.py
+++ b/qcg/utils.py
@@ -1,20 +1,29 @@
 # coding=utf-8
+
+from functools import wraps
+
 import os
 import string
 import random
 
+from django.contrib.auth.decorators import login_required
+from django.core.cache import caches
 from django.core.paginator import Paginator
 from django.utils.formats import date_format
 from django.utils.timezone import localtime
+from django.views.decorators.cache import cache_control
 from pyqcg import QCG
-from pyqcg.utils import Credential
 from pyqcg.description import JobDescription
 
 from filex.ftp import FTPOperation
 from qcg import constants
 
+
 from django.utils import encoding
 
+resources_cache = caches['resources']
+
+
 def get_attributes(obj, attrs):
     return {name: getattr(obj, name) for name in attrs if getattr(obj, name) is not None}
 
@@ -64,9 +73,9 @@ def generate_md_inputfile(params):
     # Dane kontrolne obliczen
     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'
+    ctl_data+=' ntwx='+str(params['ntwx'])+' dt='+str(params['dt'])+' damax='+str(params['damax'])+'lang=1 scal_fric=0.01'
     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')
+    md_input.append('tau_bath=1.0 t_bath=300 reset_vel=0 respa ntime_split=1 maxtime_split=512 mdpdb')
     # Paramatry pól siłowych
     if params['force_field'] == 'GAB':
         # Wagi pola GAB
@@ -98,7 +107,7 @@ def generate_md_inputfile(params):
 
 def to_job_desc(params, proxy):
     QCG.start()
-    desc = JobDescription(Credential(proxy))
+    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',
@@ -132,6 +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
@@ -146,7 +173,7 @@ def to_form_data(xml):
     desc.xml_description = xml
 
     direct_map = ('env_variables', 'executable', 'arguments', 'note', 'grant', 'hosts', 'properties', 'queue', 'procs',
-                  'wall_time', 'memory', 'memory_per_slot', 'modules', 'input', 'stage_in', 'native', 'persistent')
+                  'wall_time', 'modules', 'input', 'stage_in', 'native', 'persistent')
 
     params = {}
     for name in direct_map:
@@ -184,5 +211,51 @@ def to_form_data(xml):
         else:
             params['postprocess_type'] = JobDescriptionForm.Process.CMD
             params['postprocess_cmd'] = desc.postprocess
-
+    if desc.memory:
+        params['memory'] = int(desc.memory)
+    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
+
+
+def restricted(view):
+    return wraps(view)(cache_control(no_cache=True, must_revalidate=True, no_store=True)(login_required(view)))
+
+
+def cached_resources(proxy):
+    hosts = resources_cache.get('hosts')
+    if hosts is None:
+        # prevent circular import errors
+        from qcg.service import fetch_resources
+
+        hosts, _, applications, modules = map(make_choices, fetch_resources(proxy))
+        resources_cache.set('hosts', hosts)
+        resources_cache.set('applications', applications)
+        resources_cache.set('modules', modules)
+    else:
+        applications = resources_cache.get('applications')
+        modules = resources_cache.get('modules')
+
+    return hosts, applications, modules
+
+
+def make_choices(iterable):
+    return ((None, ''),) + tuple((item, item) for item in sorted(iterable))