Package schrodinger :: Package application :: Package mopac :: Module results2012 :: Class Mopac2012TextParser

Class Mopac2012TextParser

object --+
         |
        Mopac2012TextParser

Parser for the MOPAC2012 .out and .aux files. Using decorators, the callback() function below populates the "callbacks" dictionary in this class with key-value pairs of the form (regex,func) where "regex" is a regular expression to catch patterns in the output file, and "func" is the callback function which is triggered when the regex is matched.

In this way, each specific callback is triggered by a given pattern such as 'HOMO LUMO ENERGIES \(EV\) =', and the callback function processes the matched lines.

Note that multiple regex's can be associated with a given callback function by associating it with two or more decorators. In this way, the same callback can be triggered multiple times. e.g. for both the .aux and .out files, perhaps for consistency checking etc.

Typically, however, only one regex is associated with each callback so that data for a given property is grepped from either the .out file OR the .aux file, but not both.

Instance Methods

[hide private]

__init__(self, filename)
x.__init__(...) initializes x; see help(type(x)) for signature

parse_file(self, properties)
Loop over self.file_iter and trigger the callbacks.

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Class Variables

[hide private]

callbacks = OrderedDict([(<_sre.SRE_Pattern object at 0xcf7e43...

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, filename)
(Constructor)

x.__init__(...) initializes x; see help(type(x)) for signature

Overrides: object.__init__: (inherited documentation)

Class Variable Details

[hide private]

callbacks

Value:

OrderedDict([(<_sre.SRE_Pattern object at 0xcf7e430>, <function func a
t 0x7f594e721a28>), (<_sre.SRE_Pattern object at 0xcf78e10>, <function
 func at 0x7f594e721a28>), (<_sre.SRE_Pattern object at 0x7f594fce44b0
>, <function func at 0x7f594e7219b0>), (<_sre.SRE_Pattern object at 0x
cf7ed70>, <function func at 0x7f594e721aa0>), (<_sre.SRE_Pattern objec
t at 0xcf7e770>, <function func at 0x7f594e721b18>), (<_sre.SRE_Patter
n object at 0xcf7f6d0>, <function func at 0x7f594e721b90>), (<_sre.SRE
_Pattern object at 0xcf800a0>, <function func at 0x7f594e721c08>), (<_
...

Class Mopac2012TextParser

__init__(self, filename) (Constructor)

callbacks

init(self, filename)
(Constructor)