Package schrodinger :: Package application :: Package mopac :: Module mopac_results :: Class MopacResults

Class MopacResults

object --+
         |
        MopacResults

Known Subclasses:


This abstract base class (ABC) is designed to guide developers writing
code to support future MOPAC releases.
It shouldn't be instantiated.

The intention is that a new release will require a new MopacResults
subclass and this ABC documents the required interface to be automatically
compliant with the legacy code.

There are currently two subclasses:
    (1) MopacResults71
    (2) MopacResults2012

Nested Classes

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__metaclass__
Metaclass for defining Abstract Base Classes (ABCs).

Instance Methods

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set_output_file(self, value)

set_method(self, value)

statusOk(self)

get_error_text(self)

set_final_structure(self, structure, filename)
Populate a Schrodinger Structure object with output data.

write_vis_files(self, structure, gridres, gridext)
Generate 3D plotting data and .vis files

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

Class Variables

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__abstractmethods__ = frozenset(['get_error_text', 'method', '...

_abc_cache = <_weakrefset.WeakSet object at 0x7f1a131839d0>

_abc_negative_cache = <_weakrefset.WeakSet object at 0x7f1a131...

_abc_negative_cache_version = 32

_abc_registry = <_weakrefset.WeakSet object at 0x7f1a13183950>

Properties

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structure
A Schrodinger Structure object which is populated with output data.

str name of semi-empirical method (i.e. a MOPAC keyword) method

str name of output file generated by MOPAC. output_file

Inherited from object: __class__

Method Details

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set_output_file(self, value)

Decorators:

@abc.abstractmethod

set_method(self, value)

Decorators:

@abc.abstractmethod

statusOk(self)

Decorators:

@abc.abstractmethod

get_error_text(self)

Decorators:

@abc.abstractmethod

set_final_structure(self, structure, filename)

Populate a Schrodinger Structure object with output data.

Decorators:

@abc.abstractmethod

write_vis_files(self, structure, gridres, gridext)

Generate 3D plotting data and .vis files

Decorators:

@abc.abstractmethod

Class Variable Details

[hide private]

abstractmethods

Value:

frozenset(['get_error_text',
           'method',
           'output_file',
           'set_final_structure',
           'set_method',
           'set_output_file',
           'statusOk',
           'structure',
...

_abc_negative_cache

Value:

<_weakrefset.WeakSet object at 0x7f1a13183a50>

Property Details

[hide private]

structure

A Schrodinger Structure object which is populated with output data.

Get Method:: unreachable.structure(self) - A Schrodinger Structure object which is populated with output data.

method

Get Method:: unreachable.method(self)
Type:: str name of semi-empirical method (i.e. a MOPAC keyword)

output_file

Get Method:: unreachable.output_file(self)
Type:: str name of output file generated by MOPAC.