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      boxx = forms.FloatField(label='Box X',initial=1000.0,
  69                        help_text='box x dimension')
  70      boxy = forms.FloatField(label='Box Y',initial=1000.0,
  71                        help_text='box y dimension')
  72      boxz = forms.FloatField(label='Box Z',initial=1000.0,
  73                        help_text='box z dimension')
  74
  75
  76 class TaskForm_md(forms.Form):
  77      name = forms.CharField(max_length=20)
  78
  79      md_start = forms.ChoiceField(choices=MD_START,widget=forms.RadioSelect,
  80                       label='starting structure',initial='extconf')
  81      md_seq = forms.CharField(label='Sequence',
  82                      help_text='aminoacid sequence using one letter code<br>'+
  83                      'field is ignored when uploading starting/reference PDB file',
  84                      required=False,
  85                      widget=forms.Textarea(attrs={'cols': 70, 'rows': 2}))
  86      file1 = forms.FileField(label='Upload a PDB file',required=False,
  87                   help_text='starting structure for pdbstart/reference structure')
  88      md_pdbref = forms.BooleanField(required=False,label='PDB reference structure')
  89      md_temp = forms.FloatField(label='temperature',initial=300,
  90                   help_text='bath temperature')
  91      md_nstep = forms.IntegerField(label='NSTEP',initial=200000,
  92                   help_text='total number of steps')
  93      md_seed = forms.IntegerField(label='SEED',initial=-39912345,
  94                   help_text='seed for random number generator')
  95
  96      def clean(self):
  97              cleaned_data = super(TaskForm_md, self).clean()
  98
  99              md_start = cleaned_data.get("md_start")
 100              file1 = cleaned_data.get("file1")
 101              md_seq = cleaned_data.get("md_seq")
 102              md_pdbref = cleaned_data.get("md_pdbref")
 103
 104              if md_start == 'pdbstart' and not file1:
 105                 msg = 'pdbstart with no PDB file'
 106                 self.add_error('file1', msg)
 107
 108              if md_pdbref and not file1:
 109                 msg = 'pdbref with no PDB file'
 110                 self.add_error('file1', msg)
 111
 112
 113              if md_start != 'pdbstart' and not md_pdbref and not md_seq:
 114                 msg = 'extended/random chain with no sequence'
 115                 self.add_error('md_seq', msg)
 116
 117
 118 class TaskForm_md_a(forms.Form):
 119      name = forms.CharField(max_length=20)
 120
 121      unres_ff = forms.ChoiceField(choices=FF_CHOICE,widget=forms.RadioSelect,
 122                            label='Force Field',initial='E0LL2Y')
 123      md_start = forms.ChoiceField(choices=MD_START,widget=forms.RadioSelect,
 124                       label='starting structure',initial='extconf')
 125      md_seq = forms.CharField(label='Sequence',
 126                      help_text='aminoacid sequence using one letter code<br>'+
 127                      'field is ignored when uploading starting/reference PDB file',
 128                      required=False,
 129                      widget=forms.Textarea(attrs={'cols': 70, 'rows': 2}))
 130      file1 = forms.FileField(label='Upload a PDB file',required=False,
 131                   help_text='starting structure for pdbstart/reference structure')
 132      md_pdbref = forms.BooleanField(required=False,label='PDB reference structure')
 133      md_temp = forms.FloatField(label='temperature',initial=300,
 134                   help_text='bath temperature')
 135      md_nstep = forms.IntegerField(label='NSTEP',initial=200000,
 136                   help_text='total number of steps')
 137      md_seed = forms.IntegerField(label='SEED',initial=-39912345,
 138                   help_text='seed for random number generator')
 139
 140      md_ntwe = forms.IntegerField(label='NTWE',initial=1000,
 141                help_text='write statfile every ntwe steps')
 142      md_ntwx = forms.IntegerField(label='NTWX',initial=1000,
 143                help_text='write trajectory every ntwe steps')
 144      md_dt = forms.FloatField(label='DT',initial=0.2,
 145                   help_text='time step [mtu]')
 146      md_lang = forms.ChoiceField(choices=MD_LANG,label='thermostat')
 147      md_tau = forms.FloatField(label='tau_bath',initial=1.0,
 148                   help_text='coupling to the thermal bath (Berendsen)')
 149      md_scal_fric = forms.FloatField(label='scal_froc',initial=0.02,
 150                   help_text='scaling of the friction coefficients (Langevin)')
 151      md_mdpdb = forms.BooleanField(required=False,label='trajectory as PDB')
 152
 153      boxx = forms.FloatField(label='Box X',initial=1000.0,
 154                        help_text='box x dimension')
 155      boxy = forms.FloatField(label='Box Y',initial=1000.0,
 156                        help_text='box y dimension')
 157      boxz = forms.FloatField(label='Box Z',initial=1000.0,
 158                        help_text='box z dimension')
 159
 160      def clean(self):
 161              cleaned_data = super(TaskForm_md_a, self).clean()
 162
 163              md_start = cleaned_data.get("md_start")
 164              file1 = cleaned_data.get("file1")
 165              md_seq = cleaned_data.get("md_seq")
 166              md_pdbref = cleaned_data.get("md_pdbref")
 167
 168              if md_start == 'pdbstart' and not file1:
 169                 msg = 'pdbstart with no PDB file'
 170                 self.add_error('file1', msg)
 171
 172              if md_pdbref and not file1:
 173                 msg = 'pdbref with no PDB file'
 174                 self.add_error('file1', msg)
 175
 176
 177              if md_start != 'pdbstart' and not md_pdbref and not md_seq:
 178                 msg = 'extended/random chain with no sequence'
 179                 self.add_error('md_seq', msg)
 180
 181
 182 class TaskForm_remd(forms.Form):
 183      name = forms.CharField(max_length=20)
 184
 185      md_start = forms.ChoiceField(choices=MD_START,widget=forms.RadioSelect,
 186                       label='starting structure',initial='extconf')
 187      md_seq = forms.CharField(label='Sequence',
 188                      help_text='aminoacid sequence using one letter code<br>'+
 189                         'field is ignored when uploading starting/reference PDB file',
 190                      required=False,
 191                      widget=forms.Textarea(attrs={'cols': 70, 'rows': 2}))
 192      file1 = forms.FileField(label='Upload a PDB file',required=False,
 193                   help_text='starting structure for pdbstart/reference structure')
 194      md_pdbref = forms.BooleanField(required=False,label='PDB reference structure')
 195      md_nstep = forms.IntegerField(label='NSTEP',initial=200000,
 196                   help_text='total number of steps')
 197      md_seed = forms.IntegerField(label='SEED',initial=-39912345,
 198                   help_text='seed for random number generator')
 199
 200      def clean(self):
 201              cleaned_data = super(TaskForm_remd, self).clean()
 202
 203              md_start = cleaned_data.get("md_start")
 204              file1 = cleaned_data.get("file1")
 205              md_seq = cleaned_data.get("md_seq")
 206              md_pdbref = cleaned_data.get("md_pdbref")
 207
 208              if md_start == 'pdbstart' and not file1:
 209                 msg = 'pdbstart with no PDB file'
 210                 self.add_error('file1', msg)
 211
 212              if md_pdbref and not file1:
 213                 msg = 'pdbref with no PDB file'
 214                 self.add_error('file1', msg)
 215
 216              if md_start != 'pdbstart' and not md_pdbref and not md_seq:
 217                 msg = 'extended/random chain with no sequence'
 218                 self.add_error('md_seq', msg)
 219
 220
 221 class TaskForm_remd_a(forms.Form):
 222      name = forms.CharField(max_length=20)
 223
 224      unres_ff = forms.ChoiceField(choices=FF_CHOICE,widget=forms.RadioSelect,
 225                            label='Force Field',initial='E0LL2Y')
 226      md_start = forms.ChoiceField(choices=MD_START,widget=forms.RadioSelect,
 227                       label='starting structure',initial='extconf')
 228      md_seq = forms.CharField(label='Sequence',
 229                      help_text='aminoacid sequence using one letter code<br>'+
 230                       'field is ignored when uploading starting/reference PDB file',
 231                      required=False,
 232                      widget=forms.Textarea(attrs={'cols': 70, 'rows': 2}))
 233      file1 = forms.FileField(label='Upload a PDB file',required=False,
 234                   help_text='starting structure for pdbstart/reference structure')
 235      md_pdbref = forms.BooleanField(required=False,label='PDB reference structure')
 236      md_nstep = forms.IntegerField(label='NSTEP',initial=200000,
 237                   help_text='total number of steps')
 238      md_seed = forms.IntegerField(label='SEED',initial=-39912345,
 239                   help_text='seed for random number generator')
 240      md_ntwe = forms.IntegerField(label='NTWE',initial=1000,
 241                help_text='write statfile every ntwe steps')
 242      md_dt = forms.FloatField(label='DT',initial=0.2,
 243                   help_text='time step [mtu]')
 244      md_lang = forms.ChoiceField(choices=MD_LANG,label='thermostat')
 245      md_tau = forms.FloatField(label='tau_bath',initial=1.0,
 246                   help_text='coupling to the thermal bath (Berendsen)')
 247      md_scal_fric = forms.FloatField(label='scal_froc',initial=0.02,
 248                   help_text='scaling of the friction coefficients (Langevin)')
 249      remd_nrep = forms.IntegerField(label='NREP',initial=8,
 250                   help_text='number of replicas')
 251      remd_nstex = forms.IntegerField(label='NSTEX',initial=1000,
 252                   help_text='exchange and write trajectory every nstex steps')
 253      md_ntwx = forms.IntegerField(label='NTWX',initial=1000,
 254                help_text='write trajectory every ntwx steps')
 255      remd_cluter_temp = forms.FloatField(label='TEMPER',
 256                   help_text='temperature for cluster analysis',initial=280)
 257 #     remd_traj1file = forms.BooleanField(required=False,label='single trajectory file',initial='true')
 258 #     remd_rest1file = forms.BooleanField(required=False,label='single restart file',initial='true')
 259
 260      boxx = forms.FloatField(label='Box X',initial=1000.0,
 261                        help_text='box x dimension')
 262      boxy = forms.FloatField(label='Box Y',initial=1000.0,
 263                        help_text='box y dimension')
 264      boxz = forms.FloatField(label='Box Z',initial=1000.0,
 265                        help_text='box z dimension')
 266
 267
 268      def clean(self):
 269              cleaned_data = super(TaskForm_remd_a, self).clean()
 270
 271              md_start = cleaned_data.get("md_start")
 272              file1 = cleaned_data.get("file1")
 273              md_seq = cleaned_data.get("md_seq")
 274              md_pdbref = cleaned_data.get("md_pdbref")
 275
 276              if md_start == 'pdbstart' and not file1:
 277                 msg = 'pdbstart with no PDB file'
 278                 self.add_error('file1', msg)
 279
 280              if md_pdbref and not file1:
 281                 msg = 'pdbref with no PDB file'
 282                 self.add_error('file1', msg)
 283
 284
 285              if md_start != 'pdbstart' and not md_pdbref and not md_seq:
 286                 msg = 'extended/random chain with no sequence'
 287                 self.add_error('md_seq', msg)
 288
 289
 290 class TaskForm_list(forms.Form):
 291     name = forms.CharField(max_length=20,disabled=True,required=False)
 292     nrep = forms.IntegerField(disabled=True,required=False,label='NREP')
 293
 294     def __init__(self, count, *args, **kwargs):
 295         super(TaskForm_list, self).__init__(*args, **kwargs)
 296         self.count=count
 297         self.fields['temperatures'] = MultiExampleField(self.count)
 298         self.fields['multiplexing'] = MultiExampleField(self.count)
 299
 300
 301