original_docstring: 
          Choose coordinates to show in JMol
          
docstring: Choose coordinates to show in JMol
docstring_tokens: Choose coordinates to show in JMol
code: def postprocess(self):
          #
          # ======================================= Postprocessing  ======================================================
          #
  
          if self.lot_suffix:
              self.lot += self.lot_suffix
  
          """
          Choose coordinates to show in JMol
          """
          if self.freqs and self.freqs[0]<0:
              order = ('Standard','Input','Cartesian Coordinates (Ang)','Z-Matrix')
          else:
              order = ('Input','Cartesian Coordinates (Ang)','Z-Matrix','Standard')
  
          n_steps_by_to = {}
          for to in order:
              if to in self.all_coords:
                  nst = len(self.all_coords[to]['all'].geoms)
                  if nst > self.n_steps:
                      self.n_steps = nst
  
          # choose geometries to show
          for tp in ('special','all'):
              for to in order:
                  if to in self.all_coords and self.all_coords[to][tp]:
                      self.geoms = self.all_coords[to][tp]
                      break
              if self.geoms:
                  log.debug('%s orientation used' % (to))
                  break
          del self.all_coords
  
          if 'irc' in self.JobType:
              self.series = IRC(other=self.geoms)
              self.series.direction = self.irc_direction
              self.series.both = self.irc_both
              del self.irc_direction
              del self.irc_both
  
          if 'scan' in self.JobType:
              self.series = Scan(other=self.geoms)
  
          if self.freqs and self.geoms:
              if self.OK:
                  self.geoms.geoms = [self.geoms[-1],]
  
  
          log.debug('Orca step (%s) parsed successfully' %(self.JobType))
          return
code_tokens: def postprocess ( self ) : if self . lot_suffix : self . lot += self . lot_suffix if self . freqs and self . freqs [ 0 ] < 0 : order = ( 'Standard' , 'Input' , 'Cartesian Coordinates (Ang)' , 'Z-Matrix' ) else : order = ( 'Input' , 'Cartesian Coordinates (Ang)' , 'Z-Matrix' , 'Standard' ) n_steps_by_to = { } for to in order : if to in self . all_coords : nst = len ( self . all_coords [ to ] [ 'all' ] . geoms ) if nst > self . n_steps : self . n_steps = nst for tp in ( 'special' , 'all' ) : for to in order : if to in self . all_coords and self . all_coords [ to ] [ tp ] : self . geoms = self . all_coords [ to ] [ tp ] break if self . geoms : log . debug ( '%s orientation used' % ( to ) ) break del self . all_coords if 'irc' in self . JobType : self . series = IRC ( other = self . geoms ) self . series . direction = self . irc_direction self . series . both = self . irc_both del self . irc_direction del self . irc_both if 'scan' in self . JobType : self . series = Scan ( other = self . geoms ) if self . freqs and self . geoms : if self . OK : self . geoms . geoms = [ self . geoms [ - 1 ] , ] log . debug ( 'Orca step (%s) parsed successfully' % ( self . JobType ) ) return
short_docstring: Choose coordinates to show in JMol
short_docstring_tokens: Choose coordinates to show in JMol
comment: #$SEP$# ======================================= Postprocessing  ======================================================$SEP$#$SEP$"""
          Choose coordinates to show in JMol
          """$SEP$# choose geometries to show