Esempio n. 1
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 def get_plot_data(self, residue_name, point_type):
   assert (point_type in ["All", "None", "Outlier"])
   points = []
   coords = []
   for i, residue in enumerate(self.results):
     if (residue.resname == residue_name):
       if ((point_type == "All") or (residue.is_outlier())):
         chi1, chi2 = residue.get_chi1_chi2()
         points.append((chi1, chi2, residue.simple_id(), residue.is_outlier()))
         coords.append(residue.xyz)
   return (points, coords)
Esempio n. 2
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 def get_plot_data(self, residue_name, point_type):
     assert point_type in ["All", "None", "Outlier"]
     points = []
     coords = []
     for i, residue in enumerate(self.results):
         if residue.resname == residue_name:
             if (point_type == "All") or (residue.is_outlier()):
                 chi1, chi2 = residue.get_chi1_chi2()
                 points.append((chi1, chi2, residue.simple_id(), residue.is_outlier()))
                 coords.append(residue.xyz)
     return (points, coords)
Esempio n. 3
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 def get_plot_data (self, position_type=RAMA_GENERAL, residue_name="*",
     point_type=RAMALYZE_ANY) :
   assert isinstance(position_type, int) and (0 <= position_type <= 5), \
     position_type
   points, coords = [], []
   for i, residue in enumerate(self.results) :
     if ((residue.res_type == position_type) and
         ((residue_name == '*') or (residue_name == residue.resname))) :
       if ((point_type == RAMALYZE_ANY) or
           (point_type == residue.rama_type) or
           ((residue.rama_type in [RAMALYZE_ALLOWED,RAMALYZE_OUTLIER]) and
            (point_type == RAMALYZE_NOT_FAVORED))) :
         points.append((residue.phi, residue.psi, residue.simple_id(),
           residue.is_outlier()))
         coords.append(residue.xyz)
   return (points, coords)
Esempio n. 4
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 def get_plot_data (self, position_type=RAMA_GENERAL, residue_name="*",
     point_type=RAMALYZE_ANY) :
   assert isinstance(position_type, int) and (0 <= position_type <= 5), \
     position_type
   points, coords = [], []
   for i, residue in enumerate(self.results) :
     if ((residue.res_type == position_type) and
         ((residue_name == '*') or (residue_name == residue.resname))) :
       if ((point_type == RAMALYZE_ANY) or
           (point_type == residue.rama_type) or
           ((residue.rama_type in [RAMALYZE_ALLOWED,RAMALYZE_OUTLIER]) and
            (point_type == RAMALYZE_NOT_FAVORED))) :
         points.append((residue.phi, residue.psi, residue.simple_id(),
           residue.is_outlier()))
         coords.append(residue.xyz)
   return (points, coords)