A low memory results object - because the driver ends up holding on to
results for a long time and can be simultaneously holding results for a
large number of calculations, we want to keep the memory footprint of
each result low. Mainly, we don't want to hold structures in memory, but
also orbital eigenvectors, etc.
This class mimics a limited subset of the jaguar.output.JaguarResults
class API. Future needs might increase which properties are kept, but do
not keep any large-memory properties.
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__init__(self,
path)
Create a Results object |
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schrodinger.application.jaguar.output.JaguarResults
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getResultWithThisEnergy(self,
energy=None)
Return the JaguarResults object for the geometry optimization step
with the given energy |
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schrodinger.structure.Structure
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getStructure(self)
Get the structure associated with these results |
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schrodinger.structure.Structure
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getMaeStructure(self)
Get the structure associated with these results from the .01.mae file
- this may have some associated properties on it. |
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schrodinger.structure.Structure or None
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getStructureFromAnySource(self)
First tries to get the structure from the .mae file, if that doesn't
exist for some reason, tries to get the structure from the .out file. |
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Inherited from object:
__delattr__,
__format__,
__getattribute__,
__hash__,
__new__,
__reduce__,
__reduce_ex__,
__repr__,
__setattr__,
__sizeof__,
__str__,
__subclasshook__
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