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

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Class InputTabJobMixin

   object --+    
            |    
InputTabMixin --+
                |
               InputTabJobMixin

Known Subclasses:

StandardPanel

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, filename_no_ext)
Create one input file per structure specified in the input tab.

_saveInput(self, 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 or NoneType

write(self)
Write the Jaguar input files to the user-specified location.

bool

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

getNumStructures(self)

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

Inherited from InputTabMixin: projectUpdated, setPanelOptions, setup, show, workspaceChanged

Inherited from InputTabMixin (private): _addMmJagStruc, _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, filename_no_ext)

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

Parameters:

filename_no_ext (str) - The filename to save each input file to. This filename should not have the ".in" extension, as that will be added by this function. For example, "filename" will become "filename.in" if there is only one structure, or it will become "filename_1.in", "filename_2.in", etc if there are multiple structures.

Returns: list

A list of saved filenames

_saveInput(self, struc, keywords, infile)

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

Parameters:

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()

write(self)

Write the Jaguar input files to the user-specified location. Note that _getGeneralSettings must be run before this function to update and validate self._jag_input.

Returns: bool or NoneType

False if the user canceled in the Save file dialog. None otherwise.

Decorators:

@af2.appmethods.write()

_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.