schrodinger.application.mopac.mopac_results module

This is for parsing output from different MOPAC versions.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.mopac.mopac_results.MopacResults

Bases: object

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. MopacResultsMain

Note: Given Jimmy Stewart’s current policy of allowing free upgrades from

one MOPAC version to another, there is no need for one subclass per MOPAC version, so we will likely continue to only have two subclasses. However, if he ever does change his policy, we have the framework in place to accomodate that. See discussion in MOPAC-205.

structure

A Schrodinger Structure object which is populated with output data.

method

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

output_file

Type:str name of output file generated by MOPAC.

set_output_file(value)

set_method(value)

statusOk()

get_error_text()

set_final_structure(structure, filename)

Populate a Schrodinger Structure object with output data.

write_vis_files(structure, gridres, gridext)

Generate 3D plotting data and .vis files

__abstractmethods__ = frozenset({'statusOk', 'set_method', 'get_error_text', 'set_output_file', 'write_vis_files', 'method', 'set_final_structure', 'structure', 'output_file'})

__class__

alias of abc.ABCMeta

__delattr__

Implement delattr(self, name).

__dict__ = mappingproxy({'__module__': 'schrodinger.application.mopac.mopac_results', '__doc__': "\n This abstract base class (ABC) is designed to guide developers writing\n code to support future MOPAC releases.\n It shouldn't be instantiated.\n\n The intention is that a new release will require a new MopacResults\n subclass and this ABC documents the required interface to be automatically\n compliant with the legacy code.\n\n There are currently two subclasses:\n (1) MopacResults71\n (2) MopacResultsMain\n\n Note: Given Jimmy Stewart's current policy of allowing free upgrades from\n one MOPAC version to another, there is no need for one subclass per\n MOPAC version, so we will likely continue to only have two subclasses.\n However, if he ever does change his policy, we have the framework\n in place to accomodate that. See discussion in MOPAC-205.\n ", 'structure': <abc.abstractproperty object>, 'method': <abc.abstractproperty object>, 'output_file': <abc.abstractproperty object>, 'set_output_file': <function MopacResults.set_output_file>, 'set_method': <function MopacResults.set_method>, 'statusOk': <function MopacResults.statusOk>, 'get_error_text': <function MopacResults.get_error_text>, 'set_final_structure': <function MopacResults.set_final_structure>, 'write_vis_files': <function MopacResults.write_vis_files>, '__dict__': <attribute '__dict__' of 'MopacResults' objects>, '__weakref__': <attribute '__weakref__' of 'MopacResults' objects>, '__abstractmethods__': frozenset({'statusOk', 'set_method', 'get_error_text', 'set_output_file', 'write_vis_files', 'method', 'set_final_structure', 'structure', 'output_file'}), '_abc_registry': <_weakrefset.WeakSet object>, '_abc_cache': <_weakrefset.WeakSet object>, '_abc_negative_cache': <_weakrefset.WeakSet object>, '_abc_negative_cache_version': 49})

__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init__

Initialize self. See help(type(self)) for accurate signature.

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__module__ = 'schrodinger.application.mopac.mopac_results'

__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

__weakref__

list of weak references to the object (if defined)