1 from __future__ import unicode_literals
4 from django.db import models
5 from django.contrib.auth.models import User
6 from django.utils import timezone
9 MIN_CHOICE = (('minimize cart','minimize'),('minimize regular','regularize'),('minimize softreg','soft regularize'),('minimize','minimize internal coordinates'))
10 MD_START= (('extconf','extended chain'),('pdbstart','start from pdb'),('rand_conf','random chain'))
11 MD_LANG = (('langevin','Langevin'),('berendsen','Berendsen'))
12 FF_CHOICE = (('E0LL2Y','JCC 30 2127 (2009) + JCTC 11 817831 (2015)'),('opt-wtfsa-2','JCIM 10.1021/acs.jcim.7b00254 (2017)'))
14 logger = logging.getLogger(__name__)
16 def user_directory_path(instance, filename):
17 # file will be uploaded to MEDIA_ROOT/<jobdirname>/plik.pdb
18 return '{0}/{1}'.format(instance.jobdirname, 'plik.pdb')
21 # Create your models here.
22 class Task(models.Model):
24 name = models.TextField(max_length=100)
26 ssbond = models.TextField(max_length=2000,default='')
27 # def setssbond(self,x):
28 # self.ssbond = json.dumps(x)
29 # def getssbond(self):
30 # return json.loads(self.ssbond)
32 unres_ff = models.CharField(max_length=20,choices=FF_CHOICE,default='E0LL2Y')
34 min_choice = models.CharField(max_length=20,choices=MIN_CHOICE,default='minimize cart')
35 min_overlap = models.BooleanField(default=False)
36 min_searchsc = models.BooleanField(default=False)
37 min_maxmin = models.IntegerField(default=10000)
38 min_maxfun = models.IntegerField(default=15000)
39 min_pdbout = models.BooleanField(default=True)
40 myfile1 = models.FileField(default='',upload_to=user_directory_path)
41 min_unres_pdb = models.BooleanField(default=False)
42 boxx = models.FloatField(default=1000.0)
43 boxy = models.FloatField(default=1000.0)
44 boxz = models.FloatField(default=1000.0)
47 etot = models.FloatField(default=0)
50 results_text = models.TextField(default='')
53 md_seed = models.IntegerField(default=-312345)
54 md_start = models.CharField(max_length=10,choices=MD_START,default='extconf')
55 md_pdbref = models.BooleanField(default=False)
56 md_respa = models.BooleanField(default=True)
57 md_temp = models.FloatField(default=300.0)
58 md_nstep = models.IntegerField(default=200000)
59 md_ntwe = models.IntegerField(default=100)
60 md_ntwx = models.IntegerField(default=100)
61 md_dt = models.FloatField(default=0.20)
62 md_lang = models.CharField(max_length=10,choices=MD_LANG,default='langevin')
63 md_tau = models.FloatField(default=1.0)
64 md_scal_fric = models.FloatField(default=0.02)
65 md_mdpdb = models.BooleanField(default=False)
66 md_seq = models.TextField(max_length=2000,default='')
69 remd_nrep = models.IntegerField(default=8)
70 remd_nstex = models.IntegerField(default=1000)
71 remd_multi_t = models.TextField(max_length=1000,default='["270", "280", "290", "300", "310", "320", "330", "345"]')
72 remd_multi_m = models.TextField(max_length=1000,default='["1", "1", "1", "1", "1", "1", "1", "1"]')
73 # remd_traj1file = models.BooleanField(default=True)
74 # remd_rest1file = models.BooleanField(default=True)
75 remd_cluter_temp = models.FloatField(default=280)
76 remd_model1 = models.TextField(default='')
77 remd_model2 = models.TextField(default='')
78 remd_model3 = models.TextField(default='')
79 remd_model4 = models.TextField(default='')
80 remd_model5 = models.TextField(default='')
83 ready = models.BooleanField(default=False)
84 done = models.BooleanField(default=False)
85 running = models.IntegerField(default=0)
86 type = models.CharField(max_length=100,default='')
87 owner = models.ForeignKey(User,default=1)
88 created_date = models.DateTimeField(default=timezone.now)
89 jobdirname = models.CharField(max_length=100,default='')
93 return "%s (done)" % self.name
97 def save(self, *args, **kwargs):
98 logger.warning("Task model change (name=%s)" % self.name)
99 logger.warning("Task model change (owner=%s)" % self.owner)
100 super(Task, self).save(*args, **kwargs)