Package schrodinger :: Package application :: Package mopac :: Class MopacCalculation

Class MopacCalculation

object --+
         |
        MopacCalculation

A class for running MOPAC calculations.

Instance Methods

[hide private]

__init__(self, method='RM1', minimize=True, settings=None, keywords='')
x.__init__(...) initializes x; see help(type(x)) for signature

setKeyword(self, key, value=True, raise_conflicts=False)
Set the MOPAC keyword to the provided value.

getValue(self, key)
Get the value for the provided keyword, whether it was provided a key/value pair or in a MOPAC keywords string.

delKeyword(self, key)
Delete the keyword from the keywords specification and the kwdict dictionary.

write(self, structure, filename, logger=None)
Write a MOPAC input file based on the current keyword argument settings and the provided Structure object.

hasKeyword(self, keyword)
If the given keyword was set in the constructor keywords string or as a key in the kwdict dictionary, return True, otherwise return False.

calculate(self, structure, jobname=None, tmpdir='', input_file=False, save_output_file=False, scratch_cleanup='remove', logger=None)
Run a MOPAC calculation on the provided structure given the object's current settings.

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

Class Variables

[hide private]

CHARGE = 'CHARGE'

ESP = 'ESP'

MMOK = 'MMOK'

MULLIK = 'MULLIK'

NOMM = 'NOMM'

SUPER = 'SUPER'

UHF = 'UHF'

PLOTESP = 'PLOTESP'

PLOTALIE = 'PLOTALIE'

PLOTALEA = 'PLOTALEA'

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, method=`'RM1'`, minimize=True, settings=None, keywords=`''`)
(Constructor)

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

Parameters:

method (module level constant) - The semi-empirical method to use for the calculation. The default is RM1, though the default method for MOPAC is MNDO.
minimize (bool) - If True, minimize the molecule, otherwise calculate a single point energy.
settings (dict) - A settings dictionary for MOPAC input settings. If a MOPAC keyword does not take a value, set the dictionary value to True.
keywords (str) - A string of space-separated keywords to use directly in the MOPAC input file. Use of the settings argument is recommended over setting the keyword string directly.

Overrides: object.__init__

setKeyword(self, key, value=True, raise_conflicts=False)

Set the MOPAC keyword to the provided value. If the keyword doesn't take a value, use True. The keyword will be stored as uppercase regardless of the argument case.

Parameters:

raise_conflicts - If True, raise an exception when conflicting keywords are detected. Otherwise, have the current keyword take precedence.

getValue(self, key)

Get the value for the provided keyword, whether it was provided a key/value pair or in a MOPAC keywords string. Note that if the keyword and value are specified as part of the keywords string, the value is always returned as a string.

If the keyword is specified but has no value, True is returned.

Raise a KeyError if the keyword isn't defined.

write(self, structure, filename, logger=None)

Write a MOPAC input file based on the current keyword argument settings and the provided Structure object.

Parameters:

structure (schrodinger.structure.Structure) - The structure to use in writing the file.
filename (str) - The name of the file to be written.
logger (logging.Logger) - If provided, will log warnings about problematic settings.

Class MopacCalculation

__init__(self, method='RM1', minimize=True, settings=None, keywords='') (Constructor)

setKeyword(self, key, value=True, raise_conflicts=False)

getValue(self, key)

write(self, structure, filename, logger=None)

init(self, method=`'RM1'`, minimize=True, settings=None, keywords=`''`)
(Constructor)