Class Results
object --+
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Results
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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Inherited from object:
__delattr__,
__format__,
__getattribute__,
__hash__,
__new__,
__reduce__,
__reduce_ex__,
__repr__,
__setattr__,
__sizeof__,
__str__,
__subclasshook__
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__init__(self,
path)
(Constructor)
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Create a Results object.
- Parameters:
path (str) - path to the Jaguar Output file, or a path to the input file, as
the JaguarOutput class can find the output file from that. - Overrides:
object.__init__
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getResultWithThisEnergy(self,
energy=None)
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Return the JaguarResults object for the geometry optimization step
with the given energy
- Parameters:
energy (float or None) - The gas phase energy of the desired step. If None, the gas_energy
property of this Result object will be used. If that value is
None, the energy of the last step in the geometry optimization
will be used. - Returns: schrodinger.application.jaguar.output.JaguarResults
- The results object with this energy, or the only results object
if the output contains a single point.
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Get the structure associated with these results
- Returns: schrodinger.structure.Structure
- The output structure object for this step
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Get the structure associated with these results from the .01.mae file
- this may have some associated properties on it.
- Returns: schrodinger.structure.Structure
- The output structure object for this step
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