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 b2ad1c3..da15522 100644 (file)
--- a/django_simple/todo/models.py
+++ b/django_simple/todo/models.py
@@ -9,6 +9,7 @@ import json
 MIN_CHOICE = (('minimize cart','minimize'),('minimize regular','regularize'),('minimize softreg','soft regularize'),('minimize','minimize internal coordinates'))
 MD_START= (('extconf','extended chain'),('pdbstart','start from pdb'),('rand_conf','random chain'))
 MD_LANG = (('langevin','Langevin'),('berendsen','Berendsen'))
+FF_CHOICE = (('E0LL2Y','JCC 30 2127 (2009) + JCTC 11 817831 (2015)'),('opt-wtfsa-2','JCIM 10.1021/acs.jcim.7b00254 (2017)'))
 
 logger = logging.getLogger(__name__)
 
@@ -23,11 +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)
@@ -37,6 +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)
@@ -68,6 +74,17 @@ class Task(models.Model):
 #    remd_traj1file = models.BooleanField(default=True)
 #    remd_rest1file = models.BooleanField(default=True)
     remd_cluter_temp = models.FloatField(default=280) 
+    remd_model1 = models.TextField(default='')
+    remd_model2 = models.TextField(default='')
+    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)