schrodinger.application.mopac.structure_launchers module¶
Currently, we assume this code is universal for all versions of MOPAC we support. i.e. on adding a support for a future MOPAC release, it should not be necessary to (substantially) modify this module.
Copyright Schrodinger, LLC. All rights reserved.
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exception
schrodinger.application.mopac.structure_launchers.
StructureLauncherError
[source]¶ Bases:
Exception
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__init__
(*args, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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class
schrodinger.application.mopac.structure_launchers.
StructureLauncher
(mopac_launcher, method, minimize=True, settings=None, keywords='')[source]¶ Bases:
object
A class for running MOPAC calculations on a Structure object. Typically, this should not be instantiated manually, but instead used via the MopacAPI class using the get_launcher() method etc.
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CHARGE
= 'CHARGE'¶
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MMOK
= 'MMOK'¶
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NOMM
= 'NOMM'¶
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__init__
(mopac_launcher, method, minimize=True, settings=None, keywords='')[source]¶ - Parameters
mopac_launcher (MopacLauncher object) – API to MOPAC backend.
method (module level constant) – The semi-empirical method to use for the calculation.
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.
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setKeyword
(key, value=True, raise_conflicts=False)[source]¶ 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.
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getValue
(key)[source]¶ 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.
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delKeyword
(key)[source]¶ Delete the keyword from the keywords specification and the kwdict dictionary.
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get_mopfile_text
(structure)[source]¶ Write a MOPAC input file to a StringIO buffer based on the current settings and the provided Structure object.
- Parameters
structure (schrodinger.structure.Structure) – The structure to use in writing the file.
return StringIO buffer
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write
(structure, filename)[source]¶ 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.
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