original_docstring: 
          Save the results of the statistical mechanics job to the file located
          at `path` on disk.
          
docstring: Save the results of the statistical mechanics job to the file located
  at `path` on disk.
docstring_tokens: Save the results of the statistical mechanics job to the file located at ` path ` on disk .
code: def save(self, outputFile):
          """
          Save the results of the statistical mechanics job to the file located
          at `path` on disk.
          """
          
          logging.info('Saving statistical mechanics parameters for {0}...'.format(self.species.label))
          f = open(outputFile, 'a')
      
          numbers = {1: 'H', 6: 'C', 7: 'N', 8: 'O', 14: 'Si', 15: 'P', 16: 'S', 17: 'Cl'}
          
          conformer = self.species.conformer
              
          coordinates = conformer.coordinates.value_si * 1e10
          number = conformer.number.value_si
          
          f.write('# Coordinates for {0} (angstroms):\n'.format(self.species.label))
          for i in range(coordinates.shape[0]):
              x = coordinates[i,0] - coordinates[0,0]
              y = coordinates[i,1] - coordinates[0,1]
              z = coordinates[i,2] - coordinates[0,2]
              f.write('#   {0} {1:9.4f} {2:9.4f} {3:9.4f}\n'.format(numbers[number[i]], x, y, z))
          
          string = 'conformer(label={0!r}, E0={1!r}, modes={2!r}, spinMultiplicity={3:d}, opticalIsomers={4:d}'.format(
              self.species.label, 
              conformer.E0,
              conformer.modes,
              conformer.spinMultiplicity,
              conformer.opticalIsomers,
          )
          try:
              string += ', frequency={0!r}'.format(self.species.frequency)
          except AttributeError: pass
          string += ')'
          
          f.write('{0}\n\n'.format(prettify(string)))
          
          f.close()
code_tokens: def save ( self , outputFile ) : logging . info ( 'Saving statistical mechanics parameters for {0}...' . format ( self . species . label ) ) f = open ( outputFile , 'a' ) numbers = { 1 : 'H' , 6 : 'C' , 7 : 'N' , 8 : 'O' , 14 : 'Si' , 15 : 'P' , 16 : 'S' , 17 : 'Cl' } conformer = self . species . conformer coordinates = conformer . coordinates . value_si * 1e10 number = conformer . number . value_si f . write ( '# Coordinates for {0} (angstroms):\n' . format ( self . species . label ) ) for i in range ( coordinates . shape [ 0 ] ) : x = coordinates [ i , 0 ] - coordinates [ 0 , 0 ] y = coordinates [ i , 1 ] - coordinates [ 0 , 1 ] z = coordinates [ i , 2 ] - coordinates [ 0 , 2 ] f . write ( '#   {0} {1:9.4f} {2:9.4f} {3:9.4f}\n' . format ( numbers [ number [ i ] ] , x , y , z ) ) string = 'conformer(label={0!r}, E0={1!r}, modes={2!r}, spinMultiplicity={3:d}, opticalIsomers={4:d}' . format ( self . species . label , conformer . E0 , conformer . modes , conformer . spinMultiplicity , conformer . opticalIsomers , ) try : string += ', frequency={0!r}' . format ( self . species . frequency ) except AttributeError : pass string += ')' f . write ( '{0}\n\n' . format ( prettify ( string ) ) ) f . close ( )
short_docstring: Save the results of the statistical mechanics job to the file located
  at `path` on disk.
short_docstring_tokens: Save the results of the statistical mechanics job to the file located at ` path ` on disk .
comment: """
          Save the results of the statistical mechanics job to the file located
          at `path` on disk.
          """