From e86b92f83ec41f47f7592d8f3efb7123a122ea90 Mon Sep 17 00:00:00 2001
From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Mon, 20 Nov 2017 19:44:30 +0100
Subject: [PATCH] use pdbid to load pdb and set example input

test using min only
---
 django_simple/todo/forms.py               |   27 ++++++++++++++++++++++++---
 django_simple/todo/models.py              |    1 +
 django_simple/todo/templates/details.html |    4 ++++
 django_simple/todo/templates/edit.html    |    1 +
 django_simple/todo/views.py               |   21 +++++++++++++++++----
 5 files changed, 47 insertions(+), 7 deletions(-)

diff --git a/django_simple/todo/forms.py b/django_simple/todo/forms.py
index 7ca4ce3..c8d2671 100644
--- a/django_simple/todo/forms.py
+++ b/django_simple/todo/forms.py
@@ -5,6 +5,8 @@ from .models import MD_START
 from .models import MD_LANG
 from .models import FF_CHOICE
 import json
+import urllib
+
 
 class MultiWidgetBasic(forms.MultiWidget):
     def __init__(self, count, attrs=None):
@@ -43,9 +45,28 @@ class TaskForm(forms.Form):
 
 class TaskForm_min(forms.Form):
      name = forms.CharField(max_length=20)
-     file1 = forms.FileField(label='Upload a PDB file',
-     help_text='continuous (without breaks) protein chains,use TER to divide chains')
-                        
+     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=4,required=False,
+      widget=forms.TextInput(attrs={'size':4, 'maxlength':4, 'title':'PDB code'}),
+      label='or PDB code')                   
+
+     def clean(self):
+             cleaned_data = super(TaskForm_min, self).clean()
+
+             pdbid = cleaned_data.get("pdbid") 
+             file1 = cleaned_data.get("file1")
+              
+             if not pdbid and not file1:
+                msg = 'provide pdb file or pdb code'
+                self.add_error('file1', msg)
+              
+             if pdbid:
+               test=urllib.urlopen('http://files.rcsb.org/download/'+pdbid+'.pdb')     
+               if test.code != 200:
+                 msg = 'wrong pdb code'
+                 self.add_error('pdbid', msg)
+               test.close()
             
 class TaskForm_min_a(forms.Form):
      name = forms.CharField(max_length=20)
diff --git a/django_simple/todo/models.py b/django_simple/todo/models.py
index c377e48..e74eca0 100644
--- a/django_simple/todo/models.py
+++ b/django_simple/todo/models.py
@@ -30,6 +30,7 @@ class Task(models.Model):
 #       return json.loads(self.ssbond)
 
     unres_ff = models.CharField(max_length=20,choices=FF_CHOICE,default='E0LL2Y')
+    pdbcode = models.CharField(max_length=4,default='')
 # minimization
     min_choice = models.CharField(max_length=20,choices=MIN_CHOICE,default='minimize cart')
     min_overlap = models.BooleanField(default=False)
diff --git a/django_simple/todo/templates/details.html b/django_simple/todo/templates/details.html
index fcfb8d4..3945f84 100644
--- a/django_simple/todo/templates/details.html
+++ b/django_simple/todo/templates/details.html
@@ -108,6 +108,10 @@ Created {{ task.created_date  }}
 		 	    <div class="col-xs-10">{{ task.myfile1 }}</div>
 			</li>		
 		        <li class="list-group-item task-item">
+		            <div class="col-xs-10"> pdb code</div>
+		 	    <div class="col-xs-10">{{ task.pdbcode }}</div>
+			</li>		
+		        <li class="list-group-item task-item">
 		            <div class="col-xs-10"> unres_pdb</div>
 		 	    <div class="col-xs-10">{{ task.min_unres_pdb }}</div>
 			</li>		
diff --git a/django_simple/todo/templates/edit.html b/django_simple/todo/templates/edit.html
index c1ab55c..90cec38 100644
--- a/django_simple/todo/templates/edit.html
+++ b/django_simple/todo/templates/edit.html
@@ -76,6 +76,7 @@ Calculation type {{ p_type }}
 		{{ form.as_table }}
 		</table>
 		<button type="submit" class="save btn btn-default">Save & submit</button>
+		<button type="submit" value="example" name="_example" class="save btn btn-default">Load example data</button>		
 	</form>
 
 	
diff --git a/django_simple/todo/views.py b/django_simple/todo/views.py
index 521a300..df3fb4d 100644
--- a/django_simple/todo/views.py
+++ b/django_simple/todo/views.py
@@ -124,11 +124,27 @@ def add(request):
 def add_min(request,task_id):
     task = get_object_or_404(Task, id=task_id)
     if request.method == 'POST':
+     if '_example' in request.POST:
+        data= {'name':task.name,'pdbid':'1BDD'}
+        form = TaskForm_min(initial=data)     
+     else:
         form = TaskForm_min(request.POST,request.FILES)
         if form.is_valid():
              task.name=form.cleaned_data["name"]
              task.type="min"
-             task.myfile1=form.cleaned_data["file1"]
+             pdbid=form.cleaned_data["pdbid"]
+
+             basename = str(task.owner)
+             suffix = datetime.datetime.now().strftime("%y%m%d_%H%M%S")
+             task.jobdirname = "_".join([basename, suffix])
+
+             if pdbid:
+              os.mkdir(task.jobdirname)
+              task.myfile1,header=urllib.urlretrieve('http://files.rcsb.org/download/'+pdbid+'.pdb',
+                     task.jobdirname+'/plik.pdb')     
+              task.pdbcode=pdbid
+             else:
+              task.myfile1=form.cleaned_data["file1"]
 
              seq,task.ssbond=from_pdb(task.myfile1)
              task.md_seq=""
@@ -136,9 +152,6 @@ def add_min(request,task_id):
                     task.md_seq=task.md_seq+seq[i:i+40]+" "
 
              task.ready=True
-             basename = str(task.owner)
-             suffix = datetime.datetime.now().strftime("%y%m%d_%H%M%S")
-             task.jobdirname = "_".join([basename, suffix])
              
              task.save()
              if is_lazy_user(request.user):
-- 
1.7.9.5