django_simple/todo/forms.py

   1 from django import forms
   2 from .models import Task
   3 from .models import MIN_CHOICE
   4 from .models import MD_START
   5 from .models import MD_LANG
   6 from .models import FF_CHOICE
   7 import json
   8
   9 class MultiWidgetBasic(forms.MultiWidget):
  10     def __init__(self, count, attrs=None):
  11         self.count=count
  12         widgets = []
  13         for i in range(self.count):
  14            widgets.append(forms.TextInput())
  15         super(MultiWidgetBasic, self).__init__(widgets, attrs)
  16
  17     template_name = 'multi.html'
  18
  19     def decompress(self, value):
  20         if value:
  21             return json.loads(value)
  22         else:
  23             return ['', '']
  24
  25
  26 class MultiExampleField(forms.fields.MultiValueField):
  27     def __init__(self, count, *args, **kwargs):
  28         self.count=count
  29         self.widget = MultiWidgetBasic(self.count)
  30         list_fields = []
  31         for i in range(self.count):
  32            list_fields.append(forms.fields.CharField(max_length=15))
  33         super(MultiExampleField, self).__init__(list_fields, *args, **kwargs)
  34
  35     def compress(self, values):
  36         ## compress list to single object
  37         return json.dumps(values)
  38
  39
  40 class TaskForm(forms.Form):
  41     name = forms.CharField(max_length=20)
  42
  43
  44 class TaskForm_min(forms.Form):
  45      name = forms.CharField(max_length=20)
  46      file1 = forms.FileField(label='Upload a PDB file',
  47      help_text='continuous (without breaks) protein chains,use TER to divide chains')
  48
  49
  50 class TaskForm_min_a(forms.Form):
  51      name = forms.CharField(max_length=20)
  52
  53      unres_ff = forms.ChoiceField(choices=FF_CHOICE,widget=forms.RadioSelect,
  54                            label='Force Field',initial='E0LL2Y')
  55      min_choice = forms.ChoiceField(choices=MIN_CHOICE,label='minimization algorithm')
  56      min_overlap = forms.BooleanField(required=False,label='remove overlap')
  57      min_searchsc = forms.BooleanField(required=False,label='MC for sidechain overlap')
  58      min_maxmin = forms.IntegerField(label='MAXMIN',initial=10000,
  59                   help_text='maximum number of iterations')
  60      min_maxfun = forms.IntegerField(label='MAXFUN',initial=15000,
  61                   help_text='maximum number of function evaluations')
  62      file1 = forms.FileField(label='Upload a PDB file',
  63         help_text='continuous (without breaks) protein chains,use TER to divide chains')
  64
  65      min_unres_pdb = forms.BooleanField(required=False,label='uploaded input unres PDB',
  66                   help_text='(CA and CB atoms only, CB represents SC in UNRES)')
  67      min_pdbout = forms.BooleanField(required=False,label='output PDB',initial='true')
  68
  69
  70 class TaskForm_md(forms.Form):
  71      name = forms.CharField(max_length=20)
  72
  73      md_start = forms.ChoiceField(choices=MD_START,widget=forms.RadioSelect,
  74                       label='starting structure',initial='extconf')
  75      md_seq = forms.CharField(label='Sequence',
  76                      help_text='aminoacid sequence using one letter code<br>'+
  77                      'field is ignored when uploading starting/reference PDB file',
  78                      required=False,
  79                      widget=forms.Textarea(attrs={'cols': 70, 'rows': 2}))
  80      file1 = forms.FileField(label='Upload a PDB file',required=False,
  81                   help_text='starting structure for pdbstart/reference structure')
  82      md_pdbref = forms.BooleanField(required=False,label='PDB reference structure')
  83      md_temp = forms.FloatField(label='temperature',initial=300,
  84                   help_text='bath temperature')
  85      md_nstep = forms.IntegerField(label='NSTEP',initial=200000,
  86                   help_text='total number of steps')
  87      md_seed = forms.IntegerField(label='SEED',initial=-39912345,
  88                   help_text='seed for random number generator')
  89
  90      def clean(self):
  91              cleaned_data = super(TaskForm_md, self).clean()
  92
  93              md_start = cleaned_data.get("md_start")
  94              file1 = cleaned_data.get("file1")
  95              md_seq = cleaned_data.get("md_seq")
  96              md_pdbref = cleaned_data.get("md_pdbref")
  97
  98              if md_start == 'pdbstart' and not file1:
  99                 msg = 'pdbstart with no PDB file'
 100                 self.add_error('file1', msg)
 101
 102              if md_pdbref and not file1:
 103                 msg = 'pdbref with no PDB file'
 104                 self.add_error('file1', msg)
 105
 106
 107              if md_start != 'pdbstart' and not md_pdbref and not md_seq:
 108                 msg = 'extended/random chain with no sequence'
 109                 self.add_error('md_seq', msg)
 110
 111
 112 class TaskForm_md_a(forms.Form):
 113      name = forms.CharField(max_length=20)
 114
 115      unres_ff = forms.ChoiceField(choices=FF_CHOICE,widget=forms.RadioSelect,
 116                            label='Force Field',initial='E0LL2Y')
 117      md_start = forms.ChoiceField(choices=MD_START,widget=forms.RadioSelect,
 118                       label='starting structure',initial='extconf')
 119      md_seq = forms.CharField(label='Sequence',
 120                      help_text='aminoacid sequence using one letter code<br>'+
 121                      'field is ignored when uploading starting/reference PDB file',
 122                      required=False,
 123                      widget=forms.Textarea(attrs={'cols': 70, 'rows': 2}))
 124      file1 = forms.FileField(label='Upload a PDB file',required=False,
 125                   help_text='starting structure for pdbstart/reference structure')
 126      md_pdbref = forms.BooleanField(required=False,label='PDB reference structure')
 127      md_temp = forms.FloatField(label='temperature',initial=300,
 128                   help_text='bath temperature')
 129      md_nstep = forms.IntegerField(label='NSTEP',initial=200000,
 130                   help_text='total number of steps')
 131      md_seed = forms.IntegerField(label='SEED',initial=-39912345,
 132                   help_text='seed for random number generator')
 133
 134      md_ntwe = forms.IntegerField(label='NTWE',initial=1000,
 135                help_text='write statfile every ntwe steps')
 136      md_ntwx = forms.IntegerField(label='NTWX',initial=1000,
 137                help_text='write trajectory every ntwe steps')
 138      md_dt = forms.FloatField(label='DT',initial=0.2,
 139                   help_text='time step [mtu]')
 140      md_lang = forms.ChoiceField(choices=MD_LANG,label='thermostat')
 141      md_tau = forms.FloatField(label='tau_bath',initial=1.0,
 142                   help_text='coupling to the thermal bath (Berendsen)')
 143      md_scal_fric = forms.FloatField(label='scal_froc',initial=0.02,
 144                   help_text='scaling of the friction coefficients (Langevin)')
 145      md_mdpdb = forms.BooleanField(required=False,label='trajectory as PDB')
 146
 147      def clean(self):
 148              cleaned_data = super(TaskForm_md_a, self).clean()
 149
 150              md_start = cleaned_data.get("md_start")
 151              file1 = cleaned_data.get("file1")
 152              md_seq = cleaned_data.get("md_seq")
 153              md_pdbref = cleaned_data.get("md_pdbref")
 154
 155              if md_start == 'pdbstart' and not file1:
 156                 msg = 'pdbstart with no PDB file'
 157                 self.add_error('file1', msg)
 158
 159              if md_pdbref and not file1:
 160                 msg = 'pdbref with no PDB file'
 161                 self.add_error('file1', msg)
 162
 163
 164              if md_start != 'pdbstart' and not md_pdbref and not md_seq:
 165                 msg = 'extended/random chain with no sequence'
 166                 self.add_error('md_seq', msg)
 167
 168
 169 class TaskForm_remd(forms.Form):
 170      name = forms.CharField(max_length=20)
 171
 172      md_start = forms.ChoiceField(choices=MD_START,widget=forms.RadioSelect,
 173                       label='starting structure',initial='extconf')
 174      md_seq = forms.CharField(label='Sequence',
 175                      help_text='aminoacid sequence using one letter code<br>'+
 176                         'field is ignored when uploading starting/reference PDB file',
 177                      required=False,
 178                      widget=forms.Textarea(attrs={'cols': 70, 'rows': 2}))
 179      file1 = forms.FileField(label='Upload a PDB file',required=False,
 180                   help_text='starting structure for pdbstart/reference structure')
 181      md_pdbref = forms.BooleanField(required=False,label='PDB reference structure')
 182      md_nstep = forms.IntegerField(label='NSTEP',initial=200000,
 183                   help_text='total number of steps')
 184      md_seed = forms.IntegerField(label='SEED',initial=-39912345,
 185                   help_text='seed for random number generator')
 186
 187      def clean(self):
 188              cleaned_data = super(TaskForm_remd, self).clean()
 189
 190              md_start = cleaned_data.get("md_start")
 191              file1 = cleaned_data.get("file1")
 192              md_seq = cleaned_data.get("md_seq")
 193              md_pdbref = cleaned_data.get("md_pdbref")
 194
 195              if md_start == 'pdbstart' and not file1:
 196                 msg = 'pdbstart with no PDB file'
 197                 self.add_error('file1', msg)
 198
 199              if md_pdbref and not file1:
 200                 msg = 'pdbref with no PDB file'
 201                 self.add_error('file1', msg)
 202
 203              if md_start != 'pdbstart' and not md_pdbref and not md_seq:
 204                 msg = 'extended/random chain with no sequence'
 205                 self.add_error('md_seq', msg)
 206
 207
 208 class TaskForm_remd_a(forms.Form):
 209      name = forms.CharField(max_length=20)
 210
 211      unres_ff = forms.ChoiceField(choices=FF_CHOICE,widget=forms.RadioSelect,
 212                            label='Force Field',initial='E0LL2Y')
 213      md_start = forms.ChoiceField(choices=MD_START,widget=forms.RadioSelect,
 214                       label='starting structure',initial='extconf')
 215      md_seq = forms.CharField(label='Sequence',
 216                      help_text='aminoacid sequence using one letter code<br>'+
 217                       'field is ignored when uploading starting/reference PDB file',
 218                      required=False,
 219                      widget=forms.Textarea(attrs={'cols': 70, 'rows': 2}))
 220      file1 = forms.FileField(label='Upload a PDB file',required=False,
 221                   help_text='starting structure for pdbstart/reference structure')
 222      md_pdbref = forms.BooleanField(required=False,label='PDB reference structure')
 223      md_nstep = forms.IntegerField(label='NSTEP',initial=200000,
 224                   help_text='total number of steps')
 225      md_seed = forms.IntegerField(label='SEED',initial=-39912345,
 226                   help_text='seed for random number generator')
 227      md_ntwe = forms.IntegerField(label='NTWE',initial=1000,
 228                help_text='write statfile every ntwe steps')
 229      md_dt = forms.FloatField(label='DT',initial=0.2,
 230                   help_text='time step [mtu]')
 231      md_lang = forms.ChoiceField(choices=MD_LANG,label='thermostat')
 232      md_tau = forms.FloatField(label='tau_bath',initial=1.0,
 233                   help_text='coupling to the thermal bath (Berendsen)')
 234      md_scal_fric = forms.FloatField(label='scal_froc',initial=0.02,
 235                   help_text='scaling of the friction coefficients (Langevin)')
 236      remd_nrep = forms.IntegerField(label='NREP',initial=8,
 237                   help_text='number of replicas')
 238      remd_nstex = forms.IntegerField(label='NSTEX',initial=1000,
 239                   help_text='exchange and write trajectory every nstex steps')
 240      md_ntwx = forms.IntegerField(label='NTWX',initial=1000,
 241                help_text='write trajectory every ntwx steps')
 242      remd_cluter_temp = forms.FloatField(label='TEMPER',
 243                   help_text='temperature for cluster analysis',initial=280)
 244 #     remd_traj1file = forms.BooleanField(required=False,label='single trajectory file',initial='true')
 245 #     remd_rest1file = forms.BooleanField(required=False,label='single restart file',initial='true')
 246
 247      def clean(self):
 248              cleaned_data = super(TaskForm_remd_a, self).clean()
 249
 250              md_start = cleaned_data.get("md_start")
 251              file1 = cleaned_data.get("file1")
 252              md_seq = cleaned_data.get("md_seq")
 253              md_pdbref = cleaned_data.get("md_pdbref")
 254
 255              if md_start == 'pdbstart' and not file1:
 256                 msg = 'pdbstart with no PDB file'
 257                 self.add_error('file1', msg)
 258
 259              if md_pdbref and not file1:
 260                 msg = 'pdbref with no PDB file'
 261                 self.add_error('file1', msg)
 262
 263
 264              if md_start != 'pdbstart' and not md_pdbref and not md_seq:
 265                 msg = 'extended/random chain with no sequence'
 266                 self.add_error('md_seq', msg)
 267
 268
 269 class TaskForm_list(forms.Form):
 270     name = forms.CharField(max_length=20,disabled=True,required=False)
 271     nrep = forms.IntegerField(disabled=True,required=False,label='NREP')
 272
 273     def __init__(self, count, *args, **kwargs):
 274         super(TaskForm_list, self).__init__(*args, **kwargs)
 275         self.count=count
 276         self.fields['temperatures'] = MultiExampleField(self.count)
 277         self.fields['multiplexing'] = MultiExampleField(self.count)
 278
 279
 280