docking working version

[django_unres.git] / django_simple / todo / forms.py

diff --git a/django_simple/todo/forms.py b/django_simple/todo/forms.py
index 0feee49..04de3b2 100644 (file)
--- a/django_simple/todo/forms.py
+++ b/django_simple/todo/forms.py
@@ -554,6 +554,91 @@ class TaskForm_dock(forms.Form):
                  if msg != '':
                    self.add_error('file2',msg)
 
+class TaskForm_dock_a(forms.Form):
+     name = forms.CharField(max_length=40,widget=forms.TextInput(attrs={'size':40, 'maxlength':40}))
+
+     file1 = forms.FileField(label='Upload a PDB file1',required=False,
+                  help_text='starting structure for chain1')
+     pdbid = forms.CharField(min_length=4,max_length=6,required=False,
+      widget=forms.TextInput(attrs={'size':6, 'maxlength':6, 'title':'PDB code or PDB code:chain id'}),
+      label='or PDB code (:chain)')                   
+
+
+     file2 = forms.FileField(label='Upload a PDB file2',required=False,
+                  help_text='starting structure for chain2')
+     pdbid2 = forms.CharField(min_length=4,max_length=6,required=False,
+      widget=forms.TextInput(attrs={'size':6, 'maxlength':6, 'title':'PDB code or PDB code:chain id'}),
+      label='or PDB code (:chain)')                   
+
+
+     md_nstep = forms.IntegerField(label='NSTEP',initial=200000,
+                  help_text='total number of steps', max_value=10000000)
+     md_seed = forms.IntegerField(label='SEED',initial=-39912345,
+                  help_text='seed for random number generator')
+                  
+
+     unres_ff = forms.ChoiceField(choices=FF_CHOICE,widget=forms.RadioSelect,
+                           label='Force Field',initial='FF2')
+
+     md_ntwe = forms.IntegerField(label='NTWE',initial=1000,
+               help_text='write statfile every ntwe steps')
+     md_dt = forms.FloatField(label='DT',initial=0.2,
+                  help_text='time step [mtu = 48.9 fs]')
+     md_lang = forms.ChoiceField(choices=MD_LANG,label='thermostat')
+     md_tau = forms.FloatField(label='tau_bath',initial=1.0,
+                  help_text='coupling to the thermal bath (Berendsen)')
+     md_scal_fric = forms.FloatField(label='scal_froc',initial=0.02,
+                  help_text='scaling of the friction coefficients (Langevin)')
+     min_maxfun = forms.IntegerField(label='MAXFUN',initial=5000,
+                  help_text='preminim maximum number of function evaluations<br>'+
+                  'used for start from pdb or random start')
+     remd_nrep = forms.IntegerField(label='NREP',initial=8,
+                  help_text='number of replicas')
+     remd_nstex = forms.IntegerField(label='NSTEX',initial=1000,
+                  help_text='exchange and write trajectory every nstex steps')
+     md_ntwx = forms.IntegerField(label='NTWX',initial=1000,min_value=100,
+               help_text='write trajectory every ntwx steps')
+     remd_cluter_temp = forms.FloatField(label='TEMPER',
+                  help_text='temperature for cluster analysis',initial=280)                  
+
+
+     def clean(self):
+             cleaned_data = super(TaskForm_dock_a, self).clean()
+
+             file1 = cleaned_data.get("file1")
+             pdbid = cleaned_data.get("pdbid")
+             file2 = cleaned_data.get("file2")
+             pdbid2 = cleaned_data.get("pdbid2")
+
+              
+             if not (file1 or pdbid):
+                msg = 'no PDB file or code for chain1'
+                self.add_error('file1', msg)
+
+             if not (file2 or pdbid2):
+                msg = 'no PDB file or code for chain2'
+                self.add_error('file2', msg)
+
+             if pdbid:
+                 msg=pdb_code_chain(pdbid)
+                 if msg != '':
+                   self.add_error('pdbid',msg)
+               
+             if file1:
+                 msg=pdb_missing_res_chain(file1,'')
+                 if msg != '':
+                   self.add_error('file1',msg)
+
+             if pdbid2:
+                 msg=pdb_code_chain(pdbid2)
+                 if msg != '':
+                   self.add_error('pdbid2',msg)
+               
+             if file2:
+                 msg=pdb_missing_res_chain(file2,'')
+                 if msg != '':
+                   self.add_error('file2',msg)
+
 
 class TaskForm_list(forms.Form):
     name = forms.CharField(max_length=40,disabled=True,required=False)