saxs restraints

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

diff --git a/django_simple/todo/models.py b/django_simple/todo/models.py
index 5177996..da15522 100644 (file)
--- a/django_simple/todo/models.py
+++ b/django_simple/todo/models.py
@@ -24,12 +24,13 @@ class Task(models.Model):
     name = models.TextField(max_length=100)
     
     ssbond = models.TextField(max_length=2000,default='')
-    def setssbond(self,x):
-       self.ssbond = json.dumps(x)
-    def getssbond(self):
-       return json.loads(self.ssbond)
+#    def setssbond(self,x):
+#       self.ssbond = json.dumps(x)
+#    def getssbond(self):
+#       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)
@@ -39,6 +40,9 @@ class Task(models.Model):
     min_pdbout = models.BooleanField(default=True)
     myfile1 = models.FileField(default='',upload_to=user_directory_path)    
     min_unres_pdb = models.BooleanField(default=False)
+    boxx = models.FloatField(default=1000.0)
+    boxy = models.FloatField(default=1000.0)
+    boxz = models.FloatField(default=1000.0)
 
 # minimization output
     etot = models.FloatField(default=0)
@@ -75,6 +79,12 @@ class Task(models.Model):
     remd_model3 = models.TextField(default='')
     remd_model4 = models.TextField(default='')
     remd_model5 = models.TextField(default='')
+
+#saxs
+    scal_rad = models.FloatField(default=1.0)
+    wsaxs = models.FloatField(default=100.0)
+    saxs_data = models.TextField(max_length=10000,default='')
+        
     
 # system    
     ready = models.BooleanField(default=False)