BOX dimensions input in advanced mode

[django_unres.git] / django_simple / todo / forms.py

diff --git a/django_simple/todo/forms.py b/django_simple/todo/forms.py
index d8ea95d..7ca4ce3 100644 (file)
--- a/django_simple/todo/forms.py
+++ b/django_simple/todo/forms.py
@@ -3,6 +3,7 @@ from .models import Task
 from .models import MIN_CHOICE
 from .models import MD_START
 from .models import MD_LANG
+from .models import FF_CHOICE
 import json
 
 class MultiWidgetBasic(forms.MultiWidget):
@@ -49,6 +50,8 @@ class TaskForm_min(forms.Form):
 class TaskForm_min_a(forms.Form):
      name = forms.CharField(max_length=20)
 
+     unres_ff = forms.ChoiceField(choices=FF_CHOICE,widget=forms.RadioSelect,
+                           label='Force Field',initial='E0LL2Y')
      min_choice = forms.ChoiceField(choices=MIN_CHOICE,label='minimization algorithm')
      min_overlap = forms.BooleanField(required=False,label='remove overlap')
      min_searchsc = forms.BooleanField(required=False,label='MC for sidechain overlap')
@@ -62,6 +65,12 @@ class TaskForm_min_a(forms.Form):
      min_unres_pdb = forms.BooleanField(required=False,label='uploaded input unres PDB',
                   help_text='(CA and CB atoms only, CB represents SC in UNRES)')
      min_pdbout = forms.BooleanField(required=False,label='output PDB',initial='true')
+     boxx = forms.FloatField(label='Box X',initial=1000.0,
+                       help_text='box x dimension')
+     boxy = forms.FloatField(label='Box Y',initial=1000.0,
+                       help_text='box y dimension')
+     boxz = forms.FloatField(label='Box Z',initial=1000.0,
+                       help_text='box z dimension')
 
 
 class TaskForm_md(forms.Form):
@@ -109,6 +118,8 @@ class TaskForm_md(forms.Form):
 class TaskForm_md_a(forms.Form):
      name = forms.CharField(max_length=20)
 
+     unres_ff = forms.ChoiceField(choices=FF_CHOICE,widget=forms.RadioSelect,
+                           label='Force Field',initial='E0LL2Y')
      md_start = forms.ChoiceField(choices=MD_START,widget=forms.RadioSelect,
                       label='starting structure',initial='extconf')
      md_seq = forms.CharField(label='Sequence',
@@ -139,6 +150,13 @@ class TaskForm_md_a(forms.Form):
                   help_text='scaling of the friction coefficients (Langevin)')
      md_mdpdb = forms.BooleanField(required=False,label='trajectory as PDB')
 
+     boxx = forms.FloatField(label='Box X',initial=1000.0,
+                       help_text='box x dimension')
+     boxy = forms.FloatField(label='Box Y',initial=1000.0,
+                       help_text='box y dimension')
+     boxz = forms.FloatField(label='Box Z',initial=1000.0,
+                       help_text='box z dimension')
+
      def clean(self):
              cleaned_data = super(TaskForm_md_a, self).clean()
 
@@ -203,6 +221,8 @@ class TaskForm_remd(forms.Form):
 class TaskForm_remd_a(forms.Form):
      name = forms.CharField(max_length=20)
 
+     unres_ff = forms.ChoiceField(choices=FF_CHOICE,widget=forms.RadioSelect,
+                           label='Force Field',initial='E0LL2Y')
      md_start = forms.ChoiceField(choices=MD_START,widget=forms.RadioSelect,
                       label='starting structure',initial='extconf')
      md_seq = forms.CharField(label='Sequence',
@@ -230,11 +250,21 @@ class TaskForm_remd_a(forms.Form):
                   help_text='number of replicas')
      remd_nstex = forms.IntegerField(label='NSTEX',initial=1000,
                   help_text='exchange and write trajectory every nstex steps')
+     md_ntwx = forms.IntegerField(label='NTWX',initial=1000,
+               help_text='write trajectory every ntwx steps')
      remd_cluter_temp = forms.FloatField(label='TEMPER',
                   help_text='temperature for cluster analysis',initial=280)                  
 #     remd_traj1file = forms.BooleanField(required=False,label='single trajectory file',initial='true')
 #     remd_rest1file = forms.BooleanField(required=False,label='single restart file',initial='true')
 
+     boxx = forms.FloatField(label='Box X',initial=1000.0,
+                       help_text='box x dimension')
+     boxy = forms.FloatField(label='Box Y',initial=1000.0,
+                       help_text='box y dimension')
+     boxz = forms.FloatField(label='Box Z',initial=1000.0,
+                       help_text='box z dimension')
+
+
      def clean(self):
              cleaned_data = super(TaskForm_remd_a, self).clean()