Esempi in Python per reference_dihedral_deltas

Esempio n. 1

File: energies.py Progetto: cctbx/cctbx-playground

 def reference_dihedral_deviations(self):
   assert 0, "Not working"
   if(self.n_reference_dihedral_proxies is not None):
     reference_dihedral_deltas = geometry_restraints.reference_dihedral_deltas(
       sites_cart = self.sites_cart,
       proxies    = self.reference_dihedral_proxies)
     d_sq  = reference_dihedral_deltas * reference_dihedral_deltas
     d_ave = math.sqrt(flex.mean_default(d_sq, 0))
     d_max = math.sqrt(flex.max_default(d_sq, 0))
     d_min = math.sqrt(flex.min_default(d_sq, 0))
     return d_min, d_max, d_ave

Esempio n. 2

File: energies.py Progetto: hainm/cctbx_project

 def reference_dihedral_deviations(self):
     assert 0, "Not working"
     if (self.n_reference_dihedral_proxies is not None):
         reference_dihedral_deltas = geometry_restraints.reference_dihedral_deltas(
             sites_cart=self.sites_cart,
             proxies=self.reference_dihedral_proxies)
         d_sq = reference_dihedral_deltas * reference_dihedral_deltas
         d_ave = math.sqrt(flex.mean_default(d_sq, 0))
         d_max = math.sqrt(flex.max_default(d_sq, 0))
         d_min = math.sqrt(flex.min_default(d_sq, 0))
         return d_min, d_max, d_ave