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 0x10d722...

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 0x10d722e0>, <function func 
at 0x2b3317131758>), (<_sre.SRE_Pattern object at 0x10d72ef0>, <functi
on func at 0x2b3317131758>), (<_sre.SRE_Pattern object at 0x2b3316e9f7
b0>, <function func at 0x2b33171316e0>), (<_sre.SRE_Pattern object at 
0x10d72620>, <function func at 0x2b33171317d0>), (<_sre.SRE_Pattern ob
ject at 0xcc20880>, <function func at 0x2b3317131848>), (<_sre.SRE_Pat
tern object at 0x10d765e0>, <function func at 0x2b33171318c0>), (<_sre
.SRE_Pattern object at 0xcc20f30>, <function func at 0x2b3317131938>),
...

Class Mopac2012TextParser

__init__(self, filename) (Constructor)

callbacks

init(self, filename)
(Constructor)