display boostrap grid correction

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

diff --git a/django_simple/todo/forms.py b/django_simple/todo/forms.py
index 8fda381..16d942a 100644 (file)
--- a/django_simple/todo/forms.py
+++ b/django_simple/todo/forms.py
@@ -22,7 +22,7 @@ def pdb_missing_res(file):
                else:
                  msg = 'chain breaks between residues '+\
                    str(ires[-1])+' and '+str(i)+\
-                   ', server cannot add missing residues to PDB file'
+                   ', server cannot add missing residues to PDB file - please repair the structure using e.g. Modeller'
                  break
       if line[0:3] == 'TER':
                newchain = True
@@ -254,6 +254,7 @@ class TaskForm_md_a(forms.Form):
                   help_text='coupling to the thermal bath (Berendsen)')
      md_scal_fric = forms.FloatField(label='scal_froc',initial=0.02,
                   help_text='scaling of the friction coefficients (Langevin)')
+     md_respa = forms.BooleanField(required=False,initial=True,label='RESPA')
      md_mdpdb = forms.BooleanField(required=False,label='trajectory as PDB')
 
      boxx = forms.FloatField(label='Box X',initial=1000.0,
@@ -403,6 +404,8 @@ class TaskForm_remd_a(forms.Form):
 #     remd_traj1file = forms.BooleanField(required=False,label='single trajectory file',initial='true')
 #     remd_rest1file = forms.BooleanField(required=False,label='single restart file',initial='true')
 
+     md_respa = forms.BooleanField(required=False,initial=True,label='RESPA')
+
      boxx = forms.FloatField(label='Box X',initial=1000.0,
                        help_text='box x dimension')
      boxy = forms.FloatField(label='Box Y',initial=1000.0,
@@ -411,6 +414,16 @@ class TaskForm_remd_a(forms.Form):
                        help_text='box z dimension')
 
 
+     wsaxs = forms.FloatField(label='SAXS weight',initial=100.0,
+                            help_text='weight for SAXS restraint term')
+     scal_rad = forms.FloatField(label='Scal_rad (SAXS)',initial=1.0,
+                            help_text='downscaling factor of residue radii used in SAXS restraints')
+     saxs_data = forms.CharField(label='P(r) SAXS data',
+                     help_text='distance distribution from SAXS, two columns: r and P(r)',
+                     required=False,
+                     widget=forms.Textarea(attrs={'cols': 25, 'rows': 20}))
+
+
      def clean(self):
              cleaned_data = super(TaskForm_remd_a, self).clean()