Package schrodinger :: Package application :: Package jaguar :: Package gui :: Module base_panel :: Class InputTabJobMixin

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Class InputTabJobMixin

   object --+    
            |    
InputTabMixin --+
                |
               InputTabJobMixin

A mixin for panels that use the Input tab and launch "standard" Jaguar jobs (i.e. one .in file per structure). Implies InputTabMixin. Note that this mixin must appear on the inheritance list before ReadEditMixin.

Instance Methods

[hide private]

list

_saveAllInputs(self, jobname)
Create one input file per structure specified in the input tab.

str or NoneType

_getBasisForFilename(self, eid)
Get the basis name for use in the input file filename for the specified structure.

_saveInput(self, eid, struc, keywords, infile)
Create a Jaguar .in file based on self._jag_input using the specified structure and structure.

schrodinger.job.jobcontrol.Job

start(self)
Launch the job.

bool

_getGeneralSettings(self)
Get the settings that apply to all structures and load them into self._jag_input (i.e.

getNumStructures(self)

str

_loadStrucFromMmJag(self, jag_input, name)
Load the structure file from the specified JaguarInput object

Inherited from InputTabMixin: projectUpdated, setPanelOptions, setup, workspaceChanged

Inherited from InputTabMixin (private): _addMmJagStruc, _applySpinKeywords, _getIncludedEntryId, _getSettingsAffectedBySpinTreatment, _getTheorySettings, _updateMmJag

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

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

_saveAllInputs(self, jobname)

Create one input file per structure specified in the input tab.

Parameters:

jobname (str) - The job name. This will be used as the filename (after adding ".in") if there is only one structure. Otherwise, it will be ignored.

Returns: list

A list of saved filenames

_getBasisForFilename(self, eid)

Get the basis name for use in the input file filename for the specified structure.

Parameters:

eid (str) - The entry id to get the basis name for

Returns: str or NoneType

If there are per-atom basis sets for the specified structure, returns "mixed". If there are no per-atom basis sets, returns the basis name. If there is are no basis settings in the panel, returns None.

_saveInput(self, eid, struc, keywords, infile)

Create a Jaguar .in file based on self._jag_input using the specified structure and structure.

Parameters:

eid (str) - The entry id
struc (schrodinger.structure.Structure) - The structure
keywords (dict) - The Jaguar keywords to add to self._jag_input
infile (str) - The filename to save to

start(self)

Launch the job. Note that _getGeneralSettings must be run before this function to update and validate self._jag_input.

Returns: schrodinger.job.jobcontrol.Job

A job object for the launched job

Decorators:

@af2.appmethods.start()

_getGeneralSettings(self)

Get the settings that apply to all structures and load them into self._jag_input (i.e. everything other than the per-structure settings specified in the Input tab).

Returns: bool

True if the settings were valid, False otherwise. (Note that the False value is returned in catch_jag_errors.)

Decorators:

@af2.validator(999)
@gui_utils.catch_jag_errors

_loadStrucFromMmJag(self, jag_input, name)

Load the structure file from the specified JaguarInput object

Parameters:

jag_input (schrodinger.application.jaguar.input.JaguarInput) - The JaguarInput object to get the file from
name (str) - The name we should give to the new Project Table entry. This name will also be used for the structure title if no structure title is set.

Returns: str

The entry id of the newly added project table row