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2016-3 Schrodinger Python API
Package schrodinger :: Package application :: Package mopac :: Module mopac_launchers :: Class MopacLauncher2012
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Class MopacLauncher2012

   object --+    
            |    
MopacLauncher --+
                |
               MopacLauncher2012

This is the API for executing the MOPAC2012 backend as an external binary.

Nested Classes [hide private]

Inherited from MopacLauncher: __metaclass__

Instance Methods [hide private]
 
__init__(self)
x.__init__(...) initializes x; see help(type(x)) for signature
 
init_plotting(self, opts)
Process cmdline arguments that request data plotting.
 
_execute_mopac_binary(self, inputfile)
Execute MOPAC2012 binary as a subprocess.
MopacResults object
run(self, inputfile, structure=None)
Run a MOPAC calculation in the local directory.

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

Class Variables [hide private]
  MOPAC_EXEC = 'MOPAC2012.exe'
  _default_method = 'RM1'
  _valid_methods = ['AM1', 'MNDO', 'MNDOD', 'PM3', 'PM6', 'PM6-D...
  _method_synonyms = {'MNDO-D': 'MNDOD', 'MNDO/D': 'MNDOD'}
  __abstractmethods__ = frozenset([])

Inherited from MopacLauncher (private): _abc_cache, _abc_negative_cache, _abc_negative_cache_version, _abc_registry

Properties [hide private]
  default_method
  valid_methods
  method_synonyms
  extra_keywords
  results

Inherited from object: __class__

Method Details [hide private]

__init__(self)
(Constructor)

 

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

Overrides: object.__init__
(inherited documentation)

init_plotting(self, opts)

 

Process cmdline arguments that request data plotting.

Parameters:
  • opts - CmdlineParser parsed options object
Overrides: MopacLauncher.init_plotting

_execute_mopac_binary(self, inputfile)

 

Execute MOPAC2012 binary as a subprocess.

Parameters:
  • inputfile (str) - name of .mop input file (without suffix)

run(self, inputfile, structure=None)

 

Run a MOPAC calculation in the local directory. The optional Structure object is updated with the output data. Return a MopacResults object.

Parameters:
  • inputfile (str) - name of .mop input file (without suffix)
Returns: MopacResults object
Overrides: MopacLauncher.run

Class Variable Details [hide private]

_valid_methods

Value:
['AM1',
 'MNDO',
 'MNDOD',
 'PM3',
 'PM6',
 'PM6-D3',
 'PM6-DH+',
 'PM6-DH2',
...

Property Details [hide private]

default_method

Get Method:
unreachable.default_method(self)

valid_methods

Get Method:
unreachable.valid_methods(self)

method_synonyms

Get Method:
unreachable.method_synonyms(self)

extra_keywords

Get Method:
unreachable.extra_keywords(self)

results

Get Method:
unreachable.results(self)

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2016-3 Schrodinger Python API
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