X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=django_simple%2Ftodo%2Fforms.py;h=574664490f5bbdbaa591f2aff59bd7ab0f14430b;hb=56595cc7938f5c7b53dd3ebe91b2a42f52cb89d1;hp=22aef8ddd980c3b07d91c01babe48637545131de;hpb=1cc0fe509a3ccf006651ebb6779c6aa5bda9e151;p=django_unres.git

diff --git a/django_simple/todo/forms.py b/django_simple/todo/forms.py
index 22aef8d..5746644 100644
--- a/django_simple/todo/forms.py
+++ b/django_simple/todo/forms.py
@@ -9,9 +9,10 @@ import urllib
 
 aa_3letter = [
      'DPR','DLY','DAR','DHI','DAS','DGL','DSG','DGN','DSN','DTH',
-     'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY',
+     'DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY',
      'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
-     'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO']
+     'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO',
+     'SME','AIB','ABU','DBZ']
 
 
 def pdb_code_chain(pdbid):
@@ -107,11 +108,11 @@ class MultiExampleField(forms.fields.MultiValueField):
 
 
 class TaskForm(forms.Form):
-    name = forms.CharField(max_length=20)
+    name = forms.CharField(max_length=40,widget=forms.TextInput(attrs={'size':40, 'maxlength':40}))
 
 
 class TaskForm_min(forms.Form):
-     name = forms.CharField(max_length=20)
+     name = forms.CharField(max_length=40,widget=forms.TextInput(attrs={'size':40, 'maxlength':40}))
      file1 = forms.FileField(label='Upload a PDB file',required=False,
       help_text='continuous (without breaks) protein chains,use TER to divide chains')
      pdbid = forms.CharField(min_length=4,max_length=6,required=False,
@@ -140,7 +141,7 @@ class TaskForm_min(forms.Form):
 
             
 class TaskForm_min_a(forms.Form):
-     name = forms.CharField(max_length=20)
+     name = forms.CharField(max_length=40,widget=forms.TextInput(attrs={'size':40, 'maxlength':40}))
 
      unres_ff = forms.ChoiceField(choices=FF_CHOICE,widget=forms.RadioSelect,
                            label='Force Field',initial='FF2')
@@ -189,7 +190,7 @@ class TaskForm_min_a(forms.Form):
 
 
 class TaskForm_md(forms.Form):
-     name = forms.CharField(max_length=20)
+     name = forms.CharField(max_length=40,widget=forms.TextInput(attrs={'size':40, 'maxlength':40}))
 
      md_start = forms.ChoiceField(choices=MD_START,widget=forms.RadioSelect,
                       label='starting structure',initial='extconf')
@@ -207,7 +208,7 @@ class TaskForm_md(forms.Form):
      md_temp = forms.FloatField(label='temperature',initial=300,
                   help_text='bath temperature')
      md_nstep = forms.IntegerField(label='NSTEP',initial=200000,
-                  help_text='total number of steps')
+                  help_text='total number of steps',max_value=10000000)
      md_seed = forms.IntegerField(label='SEED',initial=-39912345,
                   help_text='seed for random number generator')
                   
@@ -245,7 +246,7 @@ class TaskForm_md(forms.Form):
 
                         
 class TaskForm_md_a(forms.Form):
-     name = forms.CharField(max_length=20)
+     name = forms.CharField(max_length=40,widget=forms.TextInput(attrs={'size':40, 'maxlength':40}))
 
      unres_ff = forms.ChoiceField(choices=FF_CHOICE,widget=forms.RadioSelect,
                            label='Force Field',initial='FF2')
@@ -257,7 +258,7 @@ class TaskForm_md_a(forms.Form):
                      required=False,
                      widget=forms.Textarea(attrs={'cols': 70, 'rows': 2}))
      md_2d = forms.CharField(label='Secondary structure restraints',
-                     help_text='single letter code: H - helix, E - extended/beta, C or - no restraints',
+                     help_text='single letter code: H helix, E extended/beta, C or - no restraints',
                      required=False,
                      widget=forms.Textarea(attrs={'cols': 70, 'rows': 2}))
 
@@ -270,14 +271,14 @@ class TaskForm_md_a(forms.Form):
      md_temp = forms.FloatField(label='temperature',initial=300,
                   help_text='bath temperature')
      md_nstep = forms.IntegerField(label='NSTEP',initial=200000,
-                  help_text='total number of steps')
+                  help_text='total number of steps',max_value=10000000)
      md_seed = forms.IntegerField(label='SEED',initial=-39912345,
                   help_text='seed for random number generator')
 
      md_ntwe = forms.IntegerField(label='NTWE',initial=1000,
                help_text='write statfile every ntwe steps')
      md_ntwx = forms.IntegerField(label='NTWX',initial=1000,
-               help_text='write trajectory every ntwe steps')
+               help_text='write trajectory every ntwe steps',min_value=100)
      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')
@@ -334,7 +335,7 @@ class TaskForm_md_a(forms.Form):
                    self.add_error('md_2d',msg)
 
 class TaskForm_remd(forms.Form):
-     name = forms.CharField(max_length=20)
+     name = forms.CharField(max_length=40,widget=forms.TextInput(attrs={'size':40, 'maxlength':40}))
 
      md_start = forms.ChoiceField(choices=MD_START,widget=forms.RadioSelect,
                       label='starting structure',initial='extconf')
@@ -350,7 +351,7 @@ class TaskForm_remd(forms.Form):
       label='or PDB code (:chain)')                   
      md_pdbref = forms.BooleanField(required=False,label='PDB reference structure')                  
      md_nstep = forms.IntegerField(label='NSTEP',initial=200000,
-                  help_text='total number of steps')
+                  help_text='total number of steps',max_value=10000000)
      md_seed = forms.IntegerField(label='SEED',initial=-39912345,
                   help_text='seed for random number generator')
                   
@@ -387,7 +388,7 @@ class TaskForm_remd(forms.Form):
 
                              
 class TaskForm_remd_a(forms.Form):
-     name = forms.CharField(max_length=20)
+     name = forms.CharField(max_length=40,widget=forms.TextInput(attrs={'size':40, 'maxlength':40}))
 
      unres_ff = forms.ChoiceField(choices=FF_CHOICE,widget=forms.RadioSelect,
                            label='Force Field',initial='FF2')
@@ -399,7 +400,7 @@ class TaskForm_remd_a(forms.Form):
                      required=False,
                      widget=forms.Textarea(attrs={'cols': 70, 'rows': 2}))
      md_2d = forms.CharField(label='Secondary structure restraints',
-                     help_text='single letter code: H - helix, E - extended/beta, C or - no restraints',
+                     help_text='single letter code: H helix, E extended/beta, C or - no restraints',
                      required=False,
                      widget=forms.Textarea(attrs={'cols': 70, 'rows': 2}))
      file1 = forms.FileField(label='Upload a PDB file',required=False,
@@ -409,7 +410,7 @@ class TaskForm_remd_a(forms.Form):
       label='or PDB code (:chain)')                   
      md_pdbref = forms.BooleanField(required=False,label='PDB reference structure')                  
      md_nstep = forms.IntegerField(label='NSTEP',initial=200000,
-                  help_text='total number of steps')
+                  help_text='total number of steps',max_value=10000000)
      md_seed = forms.IntegerField(label='SEED',initial=-39912345,
                   help_text='seed for random number generator')
      md_ntwe = forms.IntegerField(label='NTWE',initial=1000,
@@ -421,11 +422,14 @@ class TaskForm_remd_a(forms.Form):
                   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,
+     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)                  
@@ -491,9 +495,157 @@ class TaskForm_remd_a(forms.Form):
                    self.add_error('md_2d',msg)
 
 
+class TaskForm_dock(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')
+     dock_peptide = forms.BooleanField(required=False,initial=False,
+            label='dock peptide',help_text='no constraints on 2nd chain')                  
+                  
+     def clean(self):
+             cleaned_data = super(TaskForm_dock, 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_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')
+     dock_peptide = forms.BooleanField(required=False,initial=False,
+            label='dock peptide',help_text='no constraints on 2nd chain')                  
+                  
+
+     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=20,disabled=True,required=False)
+    name = forms.CharField(max_length=40,disabled=True,required=False)
     nrep = forms.IntegerField(disabled=True,required=False,label='NREP')
 
     def __init__(self, count, *args, **kwargs):