Package schrodinger :: Package application :: Package mopac :: Module mopac_launchers :: Class MopacLauncher2012

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

write_mop_file(self, ct, mopfile, method='RM1', geopt=True, keywords='', plotMO=None, gridres=None, gridext=None)
Write a new .mop MOPAC input file based on a Structure object and input keywords and settings.

_tail_output_file(self, outfile)
Tail all the lines in the MOPAC2012 output file from occurrence of 'JOB ENDED' to the end of file, printing to stdout.

_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 with a .mop input file.

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)

write_mop_file(self, ct, mopfile, method=`'RM1'`, geopt=True, keywords=`''`, plotMO=None, gridres=None, gridext=None)

Write a new .mop MOPAC input file based on a Structure object and input keywords and settings.

Parameters:

ct (schrodinger.structure.Structure) - The structure to use in writing the file.
mopfile (str) - name of .mop file to write.
method (str) - The semi-empirical method to use for the calculation.
geopt (bool) - If True, find the minimum energy geometry.
keywords (str) - Space-separated keywords to use in MOPAC input file.
plotMO (int) - Plot <n> MOs around the HOMO/LUMO gap.
gridres (float) - Grid resolution for plots.
gridext (float) - Grid size beyond the nuclei.

Overrides: MopacLauncher.write_mop_file

_tail_output_file(self, outfile)

Tail all the lines in the MOPAC2012 output file from occurrence of 'JOB ENDED' to the end of file, printing to stdout. Also look for error messages.

@return True if no errors found, otherwise False.

_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 with a .mop input file. 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)

Class MopacLauncher2012

__init__(self) (Constructor)

write_mop_file(self, ct, mopfile, method='RM1', geopt=True, keywords='', plotMO=None, gridres=None, gridext=None)

_tail_output_file(self, outfile)

_execute_mopac_binary(self, inputfile)

run(self, inputfile, structure=None)

_valid_methods

default_method

valid_methods

method_synonyms

extra_keywords

results

init(self)
(Constructor)

write_mop_file(self, ct, mopfile, method=`'RM1'`, geopt=True, keywords=`''`, plotMO=None, gridres=None, gridext=None)