X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=qcg%2Fforms.py;h=491ad3080969053f6d58d5a8354b771b7c660a4a;hb=9e60afe1703b42d67da48280868bdd7d2e4bbc6e;hp=93f9c290a6f94dfd9094716f580278ef7b039f90;hpb=a48622a1086a47a1abc26dcd3d1d05a384eb1e8f;p=qcg-portal.git

diff --git a/qcg/forms.py b/qcg/forms.py
index 93f9c29..491ad30 100644
--- a/qcg/forms.py
+++ b/qcg/forms.py
@@ -75,13 +75,7 @@ class JobDescriptionForm(forms.Form):
 
         CHOICES = (
             CHOICES_PLACEHOLDER,
-            (GALERA, u'Galera'),
-            (HYDRA, u'Hydra'),
             (INULA, u'Inula'),
-            (MOSS, u'Moss'),
-            (NOVA, u'Supernova'),
-            (REEF, u'Reef'),
-            (ZEUS, u'Zeus'),
         )
 
     class Process(object):
@@ -97,20 +91,18 @@ class JobDescriptionForm(forms.Form):
 
     APPLICATION_CHOICES = (
         CHOICES_PLACEHOLDER,
-        ('bash', 'BASH'),
-        ('gromacs/4.6.3', 'GROMACS 4.6.3'),
-        ('matlab', 'MATLAB'),
-        ('python', 'Python'),
+        ('unres-gab', 'UNRES GAB'),
+        ('unres-e0ll2y', 'UNRES E0LL2Y'),
     )
+        
     QUEUE_CHOICES = (
         CHOICES_PLACEHOLDER,
-        ('plgid', 'plgrid'),
-        ('plgid-long', 'plgrid-long'),
-        ('plgid-testing', 'plgrid-testing'),
+        ('plgrid', 'plgrid'),
+        ('plgrid-long', 'plgrid-long'),
+        ('plgrid-testing', 'plgrid-testing'),
     )
     MODULES_CHOICES = (
-        ('plgrid/apps/python', 'plgrid/apps/python'),
-        ('plgrid/apps/matlab', 'plgrid/apps/matlab'),
+        CHOICES_PLACEHOLDER,
     )
     PROTOCOL_CHOICES = (
         ('', u'Brak'),
@@ -118,7 +110,24 @@ class JobDescriptionForm(forms.Form):
         ('xmpp', u'XMPP'),
     )
 
-    application = forms.ChoiceField(choices=APPLICATION_CHOICES, label=u"Aplikacja", required=False)  # TODO choices
+    FORCE_FIELD_CHOICES = (
+        ('GAB', u'GAB'),
+        ('E0LL2Y', u'E0LL2Y'),
+    )
+
+    nstep = forms.IntegerField(label=u"NSTEP", help_text=u"Liczba kroków w trajektorii", min_value=1, initial=500000, required=False)
+    ntwe = forms.IntegerField(label=u"NTWE", help_text=u"Częstość zapisu energii w krokach", min_value=0, initial=100, required=False)
+    ntwx = forms.IntegerField(label=u"NTWX", help_text=u"Częstość zapisu współrzędnych w krokach", min_value=0, initial=1000, required=False)
+    dt = forms.DecimalField(label=u"DT", help_text=u"Krok czasowy. Wartość kroku równa jedności to 48.9 fs", max_digits=5, decimal_places=2, min_value=0.01, initial=0.1, required=False)
+    damax = forms.DecimalField(label=u"DAMAX", help_text=u"Maksymalna dopuszczalna zmiana przyspieszenia podczas jednego kroku czasowego", max_digits=5, decimal_places=2, min_value=0.01, initial=1.0, required=False)
+    force_field = forms.ChoiceField(choices=FORCE_FIELD_CHOICES, label=u"Pole siłowe", required=False, initial='GAB')
+    nrep = forms.IntegerField(label=u"NREP", help_text=u"Liczba replik", min_value=2, initial=16, required=False)
+    nstex = forms.IntegerField(label=u"NSTEX", help_text=u"Liczba kroków po których następuje wymiana replik", min_value=2, initial=1000, required=False)
+    pdb_file = forms.CharField(label=u"Plik PDB", max_length=500, required=False)
+    retmin = forms.IntegerField(label=u"RETMIN", help_text=u"Dolny zakres temparatur dla wymiany replik", min_value=2, initial=250, required=False)
+    retmax = forms.IntegerField(label=u"RETMAX", help_text=u"Górny zakres temperatur dla wymiany replik", min_value=2, initial=450, required=False)
+    
+    application = forms.ChoiceField(choices=APPLICATION_CHOICES, label=u"Aplikacja", required=False, initial='unres-gab')  # TODO choices
     master_file = forms.CharField(label=u"Plik główny", max_length=500, required=False)
     executable = forms.CharField(label=u"Plik wykonywalny", max_length=500, required=False)
     script = forms.CharField(label=u"Skrypt", widget=forms.Textarea(attrs={'rows': 2, 'cols': 40}), required=False)
@@ -160,21 +169,30 @@ class JobDescriptionForm(forms.Form):
     native = forms.MultipleChoiceField(label=u"Opcje systemu kolejkowego", required=False)
     persistent = forms.BooleanField(label=u"Trwałe", required=False)
 
-    def __init__(self, data=None, *args, **kwargs):
-        super(JobDescriptionForm, self).__init__(data, *args, **kwargs)
+    def __init__(self, data=None, initial=None, *args, **kwargs):
+        super(JobDescriptionForm, self).__init__(data, initial=initial, *args, **kwargs)
 
-        if data is not None:
-            # accept user defined choices
-            self.fields['queue'].choices += ((data.get('queue'), data.get('queue')), )
-            self.fields['arguments'].choices += ((v, v) for v in data.getlist('arguments'))
-            self.fields['native'].choices += ((v, v) for v in data.getlist('native'))
-            self.fields['stage_in'].choices += ((v, v) for v in data.getlist('stage_in'))
+        if data or initial:
+            self._init_user_choices('queue', data, initial)
+            self._init_user_choices('arguments', data, initial)
+            self._init_user_choices('native', data, initial)
+            self._init_user_choices('stage_in', data, initial)
 
     def clean(self):
         data = super(JobDescriptionForm, self).clean()
+            
+        force_field = data.get('force_field')
+        
+        if force_field == u'GAB':
+            data['application'] = [u'unres-gab']
+        else:
+            data['application'] = [u'unres-e0ll2y']
 
-        if data['application'] and not data['master_file']:
-            self.add_error('master_file', u"W trybie uruchamiania aplikacji należy podać plik główny")
+        '''if data['master_file']:
+            self.add_error('master_file', u"Należy podać plik główny. :"+data['master_file'])
+        '''
+        if data['procs'] and data['nodes']:
+            self.add_error(None, u"Zdefiniuj tylko jedno z pól: liczbę procesów lub topologię węzłów")
 
         notify_type = data.get('notify_type')
         data['notify'] = u'{}:{}'.format(notify_type, data['notify_address']) if notify_type else ''
@@ -203,20 +221,20 @@ class JobDescriptionForm(forms.Form):
     def clean_application(self):
         return self.cleaned_data['application'].split('/', 1) if self.cleaned_data['application'] else ''
 
+    def clean_nodes(self):
+        return map(int, self.cleaned_data['nodes'].split(':', 2)) if self.cleaned_data['nodes'] else ''
+
     def clean_executable(self):
         return self._gsiftp_suffix(self.cleaned_data['executable'])
 
     def clean_master_file(self):
         return self._gsiftp_suffix(self.cleaned_data['master_file'])
 
-    def clean_nodes(self):
-        return map(int, self.cleaned_data['nodes'].split(':', 2)) if self.cleaned_data['nodes'] else ''
-
     def clean_input(self):
         return self._gsiftp_suffix(self.cleaned_data['input'])
 
     def clean_stage_in(self):
-        return ['gsiftp://' + item for item in self.cleaned_data['stage_in']]
+        return [self._gsiftp_suffix(item) for item in self.cleaned_data['stage_in']]
 
     def clean_preprocess_script(self):
         return self._gsiftp_suffix(self.cleaned_data['preprocess_script'])
@@ -224,9 +242,24 @@ class JobDescriptionForm(forms.Form):
     def clean_postprocess_script(self):
         return self._gsiftp_suffix(self.cleaned_data['postprocess_script'])
 
+    def clean_pdb_file(self):
+        return self._gsiftp_suffix(self.cleaned_data['pdb_file'])
+
     @staticmethod
     def _gsiftp_suffix(url):
-        return 'gsiftp://' + url if url else ''
+        if url:
+            return url if url.startswith('gsiftp://') else 'gsiftp://' + url
+
+    def _init_user_choices(self, name, data, initial):
+        initial = initial.get(name) if initial is not None else None
+        choices = data.getlist(name)[:] if data is not None else []
+
+        if initial:
+            choices += initial if isinstance(initial, list) else [initial]
+            self.fields[name].initial = initial
+
+        if choices:
+            self.fields[name].choices += ((v, v) for v in choices)
 
 
 class EnvForm(forms.Form):