Package schrodinger :: Package application :: Package matsci :: Module jaguarworkflows :: Class Results

Class Results

object --+
         |
        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.

Instance Methods

[hide private]

__init__(self, path)
Create a Results object

schrodinger.application.jaguar.output.JaguarResults

getResultWithThisEnergy(self, energy=None)
Return the JaguarResults object for the geometry optimization step with the given energy

schrodinger.structure.Structure

getStructure(self)
Get the structure associated with these results

schrodinger.structure.Structure

getMaeStructure(self)
Get the structure associated with these results from the .01.mae file - this may have some associated properties on it.

schrodinger.structure.Structure or None

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.

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

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, path)
(Constructor)

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__

getResultWithThisEnergy(self, energy=None)

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.

getStructure(self)

Get the structure associated with these results

Returns: schrodinger.structure.Structure: The output structure object for this step

getMaeStructure(self)

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

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.

Returns: schrodinger.structure.Structure or None: The structure if a source can be found for one, otherwise None

Class Results

__init__(self, path) (Constructor)

getResultWithThisEnergy(self, energy=None)

getStructure(self)

getMaeStructure(self)

getStructureFromAnySource(self)

init(self, path)
(Constructor)