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)'))
+FF_CHOICE = (('FF2','FF2 = JCC 30 2127 (2009) + JCTC 11 817-831 (2015)'),('opt-wtfsa-2','OPT-WTFSA-2 = JCIM 57 2364-2377 (2017)'))
logger = logging.getLogger(__name__)
# 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='')
+ unres_ff = models.CharField(max_length=20,choices=FF_CHOICE,default='FF2')
+ pdbcode = models.CharField(max_length=6,default='')
# minimization
min_choice = models.CharField(max_length=20,choices=MIN_CHOICE,default='minimize cart')
min_overlap = models.BooleanField(default=False)
md_scal_fric = models.FloatField(default=0.02)
md_mdpdb = models.BooleanField(default=False)
md_seq = models.TextField(max_length=2000,default='')
+ md_2d = models.TextField(max_length=2000,default='')
#remd
remd_nrep = models.IntegerField(default=8)
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=1000.0)
+ saxs_data = models.TextField(max_length=10000,default='')
+
# system
ready = models.BooleanField(default=False)
owner = models.ForeignKey(User,default=1)
created_date = models.DateTimeField(default=timezone.now)
jobdirname = models.CharField(max_length=100,default='')
+ example = models.CharField(max_length=10,default='')
def __str__(self):
if self.done: